From f120b18db8c97b6ee906d42f98dfc0e3ce4384f5 Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Tue, 4 Sep 2018 15:28:57 -0400 Subject: [PATCH 01/33] Changes to the NH fix enabling Cauchy stress control (Cauhchystat) due to Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, 144, 184107 (2016). --- doc/src/fix_nh.txt | 41 + examples/cauchystat/Al_shear_CS/lammps.in | 69 + examples/cauchystat/Al_shear_PR/lammps.in | 69 + .../cauchystat/Mishin-Ni-Al-2009.eam.alloy | 70007 ++++++++++++++++ examples/cauchystat/NiAl_cool/input.dat | 6009 ++ examples/cauchystat/NiAl_cool/lammps.in | 45 + .../cauchystat/NiAl_slow_stretch_CS/input.dat | 6009 ++ .../cauchystat/NiAl_slow_stretch_CS/lammps.in | 45 + .../cauchystat/NiAl_slow_stretch_PR/input.dat | 6009 ++ .../cauchystat/NiAl_slow_stretch_PR/lammps.in | 45 + examples/cauchystat/NiAl_stretch/input.dat | 6009 ++ examples/cauchystat/NiAl_stretch/lammps.in | 48 + examples/cauchystat/README | 42 + src/fix_nh.cpp | 380 +- src/fix_nh.h | 17 + 15 files changed, 94843 insertions(+), 1 deletion(-) create mode 100644 examples/cauchystat/Al_shear_CS/lammps.in create mode 100644 examples/cauchystat/Al_shear_PR/lammps.in create mode 100644 examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy create mode 100644 examples/cauchystat/NiAl_cool/input.dat create mode 100644 examples/cauchystat/NiAl_cool/lammps.in create mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/input.dat create mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/lammps.in create mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/input.dat create mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/lammps.in create mode 100644 examples/cauchystat/NiAl_stretch/input.dat create mode 100644 examples/cauchystat/NiAl_stretch/lammps.in create mode 100644 examples/cauchystat/README diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 644ced4bdc..79e1aa93da 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -54,6 +54,9 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y {scaleyz} value = {yes} or {no} = scale yz with lz {scalexz} value = {yes} or {no} = scale xz with lz {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed + {cauchystat} cauchystat values = alpha continue + alpha = strength of Cauchystat control parameter + continue = {yes} or {no} = whether of not to continue from a previous run {fixedpoint} values = x y z x,y,z = perform barostat dilation/contraction around this point (distance units) {update} value = {dipole} or {dipole/dlm} @@ -606,6 +609,39 @@ can only be used if the 2nd dimension in the keyword is periodic, and if the tilt factor is not coupled to the barostat via keywords {tri}, {yz}, {xz}, and {xy}. +Without the {cauchystat} keyword, the barostat algorithm +controls the Second-Piola Kirchhoff stress, which is a stress measure +referred to the undeformed (initial) simulation box. If the box +deforms substantially during the equilibration, the difference between +the set values and the final true (Cauchy) stresses can be +considerable. + +The {cauchystat} keyword modifies the barostat as per Miller et +al. (Miller)_"#nh-Miller" so that the Cauchy stress is controlled. +{alpha} is the non-dimensional parameter, typically set to 0.001 or +0.01 that determines how aggresively the algorithm drives the system +towards the set Cauchy stresses. Larger values of {alpha} will modify +the system more quickly, but can lead to instabilities. Smaller +values will lead to longer convergence time. Since {alpha} also +influences how much the stress fluctuations deviate from the +equilibrium fluctuations, it should be set as small as possible. + +A {continue} value of {yes} indicates that the fix is subsequent to a +previous run with the Cauchystat fix, and the intention is to continue +from the converged stress state at the end of the previous run. This +may be required, for example, when implementing a multi-step loading/unloading +sequence over several fixes. + +Setting {alpha} to zero is not permitted. To "turn off" the +Cauchystat control and thus restore the equilibrium stress +fluctuations, two subsequent fixes should be used. In the first, the +Cauchystat is used and the simulation box equilibrates to the correct +shape for the desired stresses. In the second, the {fix} statement is +identical except that the {cauchystat} keyword is removed (along with +related {alpha} and {continue} values). This restores the original +Parrinello-Rahman algorithm, but now with the correct simulation box +shape from the first fix. + These fixes can be used with dynamic groups as defined by the "group"_group.html command. Likewise they can be used with groups to which atoms are added or deleted over time, e.g. a deposition @@ -623,6 +659,7 @@ over time or the atom count becomes very small. The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, +cauchystat = no, scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and not coupled to barostat, otherwise no. @@ -644,3 +681,7 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Dullweber) [(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). + +:link(nh-Miller) +[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, +144, 184107 (2016). diff --git a/examples/cauchystat/Al_shear_CS/lammps.in b/examples/cauchystat/Al_shear_CS/lammps.in new file mode 100644 index 0000000000..0feefeb5b2 --- /dev/null +++ b/examples/cauchystat/Al_shear_CS/lammps.in @@ -0,0 +1,69 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p + +# Defining lattice and creating simulation +# box with atoms inside +lattice fcc 4.05 +region simbox prism 0 5 0 5 0 5 0 0 0 units lattice +create_box 2 simbox +create_atoms 2 box + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + + +thermo 100 +thermo_style custom step temp pxx pyy pzz pxy pxz pyz +compute cna all cna/atom 2.8 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable px equal pxx +variable py equal pyy +variable pz equal pzz +variable sxy equal pxy +variable sxz equal pxz +variable syz equal pyz +variable t equal temp + +fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt + +variable lx equal lx +variable ly equal ly +variable lz equal ly +variable xy equal xy +variable xz equal xz +variable yz equal yz + +fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt + +velocity all create 1200 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none + +run 10000 diff --git a/examples/cauchystat/Al_shear_PR/lammps.in b/examples/cauchystat/Al_shear_PR/lammps.in new file mode 100644 index 0000000000..b79d18853b --- /dev/null +++ b/examples/cauchystat/Al_shear_PR/lammps.in @@ -0,0 +1,69 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p + +# Defining lattice and creating simulation +# box with atoms inside +lattice fcc 4.05 +region simbox prism 0 5 0 5 0 5 0 0 0 units lattice +create_box 2 simbox +create_atoms 2 box + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + + +thermo 100 +thermo_style custom step temp pxx pyy pzz pxy pxz pyz +compute cna all cna/atom 2.8 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable px equal pxx +variable py equal pyy +variable pz equal pzz +variable sxy equal pxy +variable sxz equal pxz +variable syz equal pyz +variable t equal temp + +fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt + +variable lx equal lx +variable ly equal ly +variable lz equal ly +variable xy equal xy +variable xz equal xz +variable yz equal yz + +fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt + +velocity all create 1200 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none + +run 10000 diff --git a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy new file mode 100644 index 0000000000..a4608f5579 --- /dev/null +++ b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy @@ -0,0 +1,70007 @@ + G.P. Purja Pun and Y. Mishin, Phil. Mag., in press (2009). + LAMMPS setfl format. Conversion by C. A. Becker from Y. Mishin files. + 13 Aug 2009. http://www.ctcms.nist.gov/potentials + 2 Ni Al +10000 0.5013228884000001E-03 10000 0.6287210000000001E-03 0.6287210000000000E+01 + 28 0.5871000000E+02 0.3520000000E+01 fcc + -2.2546436667E-0002 + -3.9517100033E-0002 + -5.5218483024E-0002 + -6.9748646092E-0002 + -8.3205649690E-0002 + -9.5687071211E-0002 + -1.0728855581E-0001 + -1.1810768086E-0001 + -1.2825168498E-0001 + -1.3783132935E-0001 + -1.4696180428E-0001 + -1.5574426829E-0001 + -1.6421932328E-0001 + -1.7241225154E-0001 + -1.8034761338E-0001 + -1.8804961815E-0001 + -1.9554179349E-0001 + -2.0284611159E-0001 + -2.0997900487E-0001 + -2.1695479964E-0001 + -2.2378493785E-0001 + -2.3047983335E-0001 + -2.3704867186E-0001 + -2.4350010967E-0001 + -2.4984191363E-0001 + -2.5608131864E-0001 + -2.6222432233E-0001 + -2.6827647491E-0001 + -2.7424277333E-0001 + -2.8012796566E-0001 + -2.8593635665E-0001 + -2.9167200423E-0001 + -2.9733842233E-0001 + -3.0293893346E-0001 + -3.0847663943E-0001 + -3.1395450539E-0001 + 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7.068893 +5636 1 32.059505 32.251117 2.629522 +5637 2 31.867763 34.040728 3.960388 +5638 1 31.932973 31.808697 5.917256 +5639 1 30.007373 39.943466 4.51009 +5640 2 39.207186 30.079079 1.703674 +5641 1 32.016417 34.359045 1.391175 +5642 1 32.0796 36.080574 2.990027 +5643 2 32.125016 37.982811 4.244242 +5644 1 32.039867 35.855789 5.754866 +5645 2 30.356301 36.250302 1.436559 +5646 1 32.110296 38.00744 1.426636 +5647 1 33.998604 30.067664 5.743991 +5648 2 33.695324 31.983255 4.383442 +5649 2 30.152086 36.019627 4.245065 +5650 2 34.240197 32.341445 1.32205 +5651 1 33.885438 34.090868 2.902626 +5652 2 34.178132 35.93225 4.482376 +5653 1 33.856287 33.915557 5.543055 +5654 2 34.187255 35.904801 1.570832 +5655 1 34.049489 37.902242 2.794215 +5656 1 34.196846 37.782622 5.597948 +5657 1 32.010141 29.994854 3.963328 +5658 1 30.085473 38.058327 2.970114 +5659 1 37.563886 30.425407 3.132393 +5660 1 35.867335 32.241913 3.116156 +5661 2 35.974255 34.126395 4.519526 +5662 1 36.004069 32.109611 5.814404 +5663 1 34.085538 39.906327 4.293478 +5664 1 36.097439 33.990507 1.502757 +5665 1 36.087679 36.048793 3.035352 +5666 2 36.278328 38.155374 4.063777 +5667 1 36.249913 36.355424 5.927679 +5668 2 31.890573 30.350964 1.619094 +5669 2 31.962807 37.754434 7.179059 +5670 1 35.973947 37.892913 1.48124 +5671 2 35.839322 30.204876 4.375075 +5672 1 37.935879 32.177401 4.195289 +5673 1 38.101493 38.10187 5.953049 +5674 2 37.852909 32.388628 1.664291 +5675 1 37.942171 34.0458 3.006996 +5676 2 38.2641 36.15208 4.530503 +5677 1 38.039433 34.206108 5.79566 +5678 1 33.979517 30.322401 2.668635 +5679 2 38.266202 35.993947 1.484331 +5680 1 38.067048 38.040012 2.752414 +5681 1 37.733806 30.096455 5.970187 +5682 1 39.682213 32.091472 5.993971 +5683 1 39.817487 31.930363 0.000367 +5684 1 36.043395 39.59783 5.676369 +5685 1 31.869558 32.098607 0.138261 +5686 1 39.734652 32.347843 3.042732 +5687 2 40.028718 38.187031 4.420077 +5688 1 35.900797 34.287592 6.911917 +5689 1 34.035098 34.219002 0.088382 +5690 1 35.958161 30.177564 1.36017 +5691 2 34.104037 39.871769 1.666144 +5692 2 31.713648 30.030149 13.126076 +5693 2 38.102561 35.967156 7.519894 +5694 2 31.857312 30.233676 7.601269 +5695 1 34.289545 38.267283 14.401123 +5696 2 35.86683 30.19377 7.315341 +5697 1 30.215661 34.162037 8.437432 +5698 2 32.177106 33.712521 7.258256 +5699 2 36.086337 30.089865 10.102229 +5700 1 31.904414 32.116466 8.706393 +5701 1 31.937094 33.843414 10.07911 +5702 1 31.979885 32.115442 11.535778 +5703 2 31.646163 34.054645 12.923349 +5704 2 34.238187 35.954151 7.232689 +5705 1 32.107596 35.868544 8.568472 +5706 1 31.872832 37.740296 10.246254 +5707 1 32.382757 36.08172 11.390228 +5708 1 31.907287 38.043268 12.759712 +5709 1 33.814113 30.280416 11.361764 +5710 1 30.217972 36.108976 12.75806 +5711 2 33.902634 32.114854 10.131038 +5712 1 33.57231 32.104408 13.09734 +5713 1 31.808268 30.066503 10.372268 +5714 1 34.074533 34.09759 8.82773 +5715 2 34.112978 35.879639 10.008535 +5716 1 33.847258 34.132738 11.781858 +5717 2 33.938795 36.222314 13.025522 +5718 2 29.978741 32.187816 10.235973 +5719 1 34.055911 38.08124 8.660649 +5720 1 33.602601 34.200907 14.256884 +5721 1 34.074479 38.033056 11.548004 +5722 2 36.270647 38.06342 7.227717 +5723 1 35.834976 32.087215 8.752976 +5724 2 36.060859 33.636235 10.421377 +5725 1 35.993855 31.835332 12.022895 +5726 2 35.800428 33.936835 13.252217 +5727 1 36.115212 35.929045 8.653718 +5728 2 36.22813 38.12211 10.18663 +5729 1 36.031176 36.067395 11.711353 +5730 2 36.290793 38.28804 13.110371 +5731 1 38.314803 39.87771 13.628157 +5732 2 37.813718 31.963763 10.266333 +5733 2 38.345306 31.61479 12.746628 +5734 1 37.993817 33.8253 8.828538 +5735 2 37.963385 36.024574 10.310583 +5736 1 37.917131 33.840219 11.529013 +5737 1 38.204273 36.194533 12.982689 +5738 1 38.223785 37.96125 8.694521 +5739 1 38.251957 38.103445 11.574783 +5740 1 32.162162 35.830151 14.368089 +5741 1 38.188088 39.835851 10.200529 +5742 2 37.943506 31.862097 7.486993 +5743 1 34.019779 32.099062 7.382655 +5744 1 37.835648 33.808569 14.272091 +5745 2 30.154664 36.008494 10.278616 +5746 2 34.005569 29.909902 14.221934 +5747 2 39.942399 30.201297 7.221972 +5748 1 31.669489 32.129787 14.202133 +5749 1 33.8553 30.102976 8.785283 +5750 1 36.285019 39.993992 8.473052 +5751 2 34.332311 39.811654 10.053333 +5752 1 32.287985 39.934755 8.544521 +5753 1 32.117424 39.894109 11.328559 +5754 1 34.070494 39.946648 12.675838 +5755 1 33.523905 30.237815 17.092452 +5756 1 37.796875 30.195733 20.074531 +5757 1 36.27689 36.076917 14.383428 +5758 1 31.912415 30.074316 18.962029 +5759 1 31.72877 30.195629 15.548548 +5760 1 39.683801 34.084414 18.996274 +5761 1 31.823255 34.23579 15.916954 +5762 1 32.081111 32.17144 17.423655 +5763 2 32.272671 34.141341 18.923237 +5764 1 31.890319 32.258592 20.174682 +5765 1 32.292252 37.789848 15.657298 +5766 1 31.865994 35.945048 17.430984 +5767 2 32.390605 38.101438 18.756338 +5768 1 32.536255 36.292415 20.33365 +5769 1 30.255802 37.826036 17.398086 +5770 2 30.361913 39.693462 15.767213 +5771 1 33.658364 32.195407 15.713634 +5772 1 37.521125 34.00621 20.179734 +5773 2 34.170474 31.959646 18.774747 +5774 2 30.146126 36.07111 19.193288 +5775 2 34.236512 36.009488 15.705407 +5776 1 33.893052 34.259763 17.152928 +5777 1 34.299465 36.26334 18.583767 +5778 1 34.414431 34.040341 19.801645 +5779 1 38.268782 38.067343 19.882736 +5780 1 38.192119 30.067346 14.65738 +5781 1 34.182659 38.172175 17.379208 +5782 1 34.285582 38.312236 20.114249 +5783 1 35.930101 31.821554 14.523145 +5784 1 38.166996 38.004859 14.725716 +5785 1 35.925271 33.697258 15.741088 +5786 1 35.628801 31.929644 17.21365 +5787 2 36.045808 34.231991 18.304721 +5788 1 36.066783 31.92807 19.890693 +5789 2 30.047091 31.872972 18.511468 +5790 1 38.23536 37.943903 17.225875 +5791 2 36.119549 38.085157 15.846243 +5792 1 36.28338 36.046451 17.021393 +5793 1 36.11202 38.183852 18.648108 +5794 1 36.196383 36.094959 20.14945 +5795 1 39.857714 32.070711 20.545667 +5796 2 38.277117 32.092018 16.056024 +5797 1 30.025257 33.999826 20.265429 +5798 2 37.984137 32.053017 18.664282 +5799 1 32.002215 39.814443 17.350923 +5800 2 38.174586 35.979296 18.941495 +5801 2 38.345772 36.135739 15.897296 +5802 1 38.047733 34.092532 17.193597 +5803 2 30.130578 35.962177 15.540359 +5804 2 36.401926 38.058554 21.346524 +5805 1 30.120957 38.000412 14.522433 +5806 1 30.488998 38.181884 20.233832 +5807 1 30.027329 34.063964 17.498188 +5808 1 37.840062 29.987227 17.565361 +5809 1 32.008478 30.033144 21.485715 +5810 2 39.774533 34.462138 21.415634 +5811 1 30.338184 36.208481 21.405811 +5812 1 29.947563 30.056036 17.165794 +5813 1 39.921352 31.819743 14.64622 +5814 2 34.22915 39.981504 21.655908 +5815 1 30.183329 38.19462 25.743477 +5816 1 35.907762 33.854845 21.824692 +5817 1 38.081846 38.241792 22.993384 +5818 2 34.075816 32.199578 21.47467 +5819 1 32.064265 31.912891 22.91255 +5820 1 31.883139 33.912773 24.608383 +5821 1 31.812805 31.862315 26.174015 +5822 2 32.311833 34.450426 27.53752 +5823 1 32.200878 36.145135 23.147334 +5824 2 32.211767 38.313372 24.442593 +5825 1 32.252693 36.173296 25.56014 +5826 2 32.184178 37.824314 27.059278 +5827 2 35.878916 30.070226 21.715039 +5828 1 37.668689 30.050641 23.045191 +5829 2 31.790668 34.251576 21.855242 +5830 1 30.175916 38.136754 23.248784 +5831 1 33.79328 31.909522 24.576174 +5832 2 33.915875 32.018888 27.178426 +5833 1 33.839278 34.11599 23.063711 +5834 2 34.250078 35.934833 24.487018 +5835 1 33.990054 34.106505 25.930061 +5836 1 34.091025 36.282124 27.332172 +5837 1 39.883217 38.455893 24.705928 +5838 2 38.008034 36.021219 27.398438 +5839 1 34.624327 37.896007 23.016853 +5840 1 34.168936 37.954274 25.436951 +5841 1 39.89339 34.048173 27.027007 +5842 1 38.248268 36.455753 21.536765 +5843 1 35.611768 31.698556 23.347142 +5844 2 36.148802 34.042768 24.34925 +5845 1 35.930043 32.125519 25.878398 +5846 2 35.950538 34.005205 27.219195 +5847 1 37.955393 34.076875 25.799656 +5848 1 37.973062 38.01909 26.230315 +5849 1 36.411999 36.023781 22.980871 +5850 2 36.283519 37.906374 24.521157 +5851 1 36.105429 36.189959 25.968065 +5852 2 35.830991 38.301536 27.267321 +5853 1 30.231426 34.188738 26.125408 +5854 1 30.281973 34.136127 28.552033 +5855 2 37.785563 31.866932 24.278312 +5856 2 31.348335 30.244331 27.485493 +5857 2 37.966809 32.115632 27.589764 +5858 2 35.66017 29.988788 24.878779 +5859 1 38.277476 34.130765 22.79239 +5860 2 37.959129 36.154297 24.437008 +5861 1 33.713618 30.108282 28.642398 +5862 1 39.822964 31.905463 23.110805 +5863 1 37.492689 32.09291 21.995043 +5864 2 30.127031 36.064739 24.638111 +5865 1 35.533243 30.110728 27.243438 +5866 1 36.070605 31.93122 28.695839 +5867 2 34.291131 35.85795 21.75028 +5868 1 31.938061 32.142881 28.504169 +5869 1 33.986813 39.867909 27.012668 +5870 1 30.10822 37.992396 28.395198 +5871 1 39.800701 30.030956 24.347523 +5872 2 39.892552 29.979658 27.134291 +5873 2 32.228297 37.952841 21.875429 +5874 2 39.977135 34.107266 24.499149 +5875 1 39.846344 36.406036 26.033584 +5876 1 32.059083 40.009476 28.464272 +5877 1 35.959269 39.965152 25.93262 +5878 2 30.460566 32.139968 24.447603 +5879 2 39.881804 38.087413 21.696502 +5880 1 30.134489 36.163809 33.336193 +5881 1 37.575878 38.100411 28.849489 +5882 1 37.662104 38.133383 31.571418 +5883 1 32.362045 39.87867 34.884405 +5884 1 39.873173 36.224308 34.920349 +5885 1 31.991424 34.085923 29.999612 +5886 1 31.815171 32.168756 31.641691 +5887 2 31.782096 34.063184 33.062024 +5888 1 31.718037 31.953527 34.554814 +5889 1 39.862898 38.376226 32.906485 +5890 1 37.551931 30.038119 34.432157 +5891 1 31.780802 37.997046 30.254783 +5892 1 31.834761 35.939821 31.604936 +5893 2 32.041736 38.210181 33.326919 +5894 1 32.203699 35.869978 34.596577 +5895 1 34.008946 38.074601 28.827076 +5896 1 37.899592 29.974959 28.916731 +5897 1 38.030007 33.96835 28.91396 +5898 2 33.846774 32.085103 30.081464 +5899 1 29.952597 30.143437 34.499248 +5900 1 33.915497 32.111271 33.150301 +5901 1 31.790321 30.23064 29.991804 +5902 2 37.907438 32.157735 35.935104 +5903 2 33.84716 36.05681 30.26538 +5904 1 34.0432 34.280307 31.67674 +5905 2 34.011752 36.10558 33.143956 +5906 1 33.824017 34.085576 34.552777 +5907 1 34.194027 34.072791 28.967937 +5908 1 33.894909 38.222801 31.657741 +5909 1 33.881652 38.078172 34.899329 +5910 1 38.119296 38.056464 34.569681 +5911 1 34.291634 39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_cool/lammps.in b/examples/cauchystat/NiAl_cool/lammps.in new file mode 100644 index 0000000000..4aa5d327a9 --- /dev/null +++ b/examples/cauchystat/NiAl_cool/lammps.in @@ -0,0 +1,45 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 2400.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 1200.0 1200.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 1200.0 300.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 yes + +run 100000 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/input.dat b/examples/cauchystat/NiAl_slow_stretch_CS/input.dat new file mode 100644 index 0000000000..3b99f3ea8f --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_CS/input.dat @@ -0,0 +1,6009 @@ +Position data for MD simulation + +6000 atoms +2 atom types +0.0000 39.972658977840510 xlo xhi +0.0000 39.970082402467646 ylo yhi +0.0000 43.077168594479417 zlo zhi +Atoms + +1 1 2.265603 1.699233 2.96682 +2 2 2.147625 3.958175 4.336466 +3 1 1.997414 2.08615 5.681268 +4 2 6.222234 0.12344 4.55833 +5 1 4.247865 9.8684 7.188432 +6 2 2.226404 4.008191 1.332846 +7 1 2.558125 5.881235 2.799624 +8 2 2.112892 8.008518 4.084836 +9 1 2.366112 6.194696 5.83623 +10 2 0.308528 9.773154 7.249786 +11 1 1.861699 8.008727 1.634831 +12 2 0.245314 5.864464 4.508327 +13 1 8.139953 -0.02424 5.747139 +14 1 0.178338 3.676069 2.91793 +15 2 0.021903 9.933735 1.645872 +16 1 4.094944 3.990727 2.989711 +17 2 4.25173 6.125247 4.299378 +18 1 4.004975 4.261809 5.650881 +19 2 4.233414 9.883798 4.412874 +20 2 4.158657 5.985987 1.452914 +21 1 3.943003 7.917155 2.809851 +22 1 4.013002 8.032118 5.709128 +23 1 3.913817 0.208102 0.200173 +24 2 4.11186 2.115952 4.39711 +25 1 4.091794 8.080277 0.383691 +26 1 8.239262 4.128528 0.14417 +27 1 4.164942 2.294329 1.435205 +28 1 6.018476 2.048784 2.978318 +29 1 6.189263 4.123374 4.429365 +30 1 5.731913 2.039386 5.760723 +31 2 8.125123 2.396376 4.334063 +32 2 5.956145 3.961461 1.710606 +33 1 6.097732 6.223054 3.105619 +34 2 6.260701 8.269814 4.403081 +35 1 6.135592 6.191014 6.014208 +36 2 6.118481 0.280536 1.660297 +37 2 5.95371 8.134065 1.459117 +38 1 8.112 7.978937 6.025785 +39 1 8.230735 0.317331 0.287501 +40 1 7.984577 0.451106 2.876758 +41 1 8.121358 4.469963 3.000969 +42 2 8.0024 6.398776 4.506808 +43 1 8.265498 4.145515 5.950951 +44 1 8.093687 2.336039 1.599762 +45 2 7.786786 6.082031 1.369435 +46 1 8.051625 8.388788 2.947011 +47 2 1.887169 0.10205 1.232231 +48 1 3.814096 0.184819 2.93152 +49 2 5.999738 4.024912 6.895817 +50 1 0.20906 5.67262 1.62315 +51 1 2.22916 6.007717 0.143509 +52 1 9.864584 8.16224 1.516273 +53 1 0.029687 7.997328 3.090548 +54 1 0.158584 7.813035 5.663186 +55 1 6.149844 9.939956 0.040852 +56 1 1.871208 1.766851 8.960428 +57 2 2.233107 3.807827 10.095989 +58 1 1.960237 1.933156 11.733738 +59 1 2.028536 4.090031 13.399625 +60 2 0.096818 1.982978 13.367683 +61 1 1.962538 5.967991 8.575587 +62 2 1.779869 8.006286 9.997749 +63 1 2.261369 6.075808 11.262585 +64 1 1.878689 7.795749 12.973992 +65 1 8.066595 6.091936 7.32151 +66 2 6.004471 8.10958 7.337536 +67 2 3.807826 9.773306 13.107995 +68 2 3.628292 2.338356 7.627483 +69 1 4.142245 4.127148 8.640624 +70 2 4.430475 5.841591 10.077295 +71 1 3.968136 4.281892 11.552649 +72 2 3.926926 6.059939 13.034315 +73 1 4.163584 8.009554 8.875445 +74 1 3.841536 8.095992 11.564038 +75 1 1.972543 4.098752 7.26509 +76 1 9.833961 8.179066 10.053046 +77 1 3.959427 0.070701 8.628349 +78 1 4.000206 1.99734 10.467815 +79 1 0.175393 5.813256 10.208259 +80 2 3.991668 2.115114 12.987731 +81 2 8.056411 2.098025 12.865242 +82 1 5.64748 2.156225 8.497216 +83 2 6.159432 4.014865 10.196613 +84 1 6.214032 2.165249 11.651601 +85 1 5.856347 3.961477 13.023239 +86 1 7.948437 0.352004 11.304002 +87 2 0.129981 2.04383 7.39824 +88 1 6.181909 5.856377 8.431434 +89 1 5.991539 7.847191 10.091845 +90 1 5.975418 5.816241 11.895283 +91 1 5.86549 8.043369 13.028812 +92 2 4.166236 6.085137 7.231975 +93 1 0.439458 3.829864 11.550798 +94 2 0.21596 5.973334 12.667734 +95 1 10.017517 5.823156 11.545694 +96 1 8.076092 4.274718 8.540188 +97 2 7.924969 6.011881 10.326107 +98 1 8.12022 3.959556 11.608595 +99 1 8.110671 6.08702 13.353502 +100 1 8.135035 2.224763 9.76071 +101 1 8.056404 8.04948 8.608732 +102 1 7.867682 7.986347 11.444105 +103 1 0.057722 3.824193 8.62711 +104 1 9.981584 4.247366 7.362993 +105 2 4.013801 9.873296 9.982524 +106 1 2.329565 8.116478 7.435377 +107 2 5.950495 0.34488 9.79838 +108 1 4.334027 0.076447 11.746114 +109 2 7.945804 9.995075 13.009688 +110 1 2.027284 10.048274 11.752786 +111 2 7.985809 2.177851 7.348854 +112 2 0.227187 9.715111 13.080145 +113 1 4.369771 0.043973 14.298992 +114 1 9.913252 6.303629 8.785055 +115 1 7.984689 3.996322 14.285297 +116 1 6.286022 9.901661 11.434457 +117 2 9.978329 0.129998 10.093528 +118 2 9.898021 7.994926 13.146433 +119 1 2.438629 0.033347 18.603552 +120 2 2.19485 3.927092 15.921048 +121 1 2.266036 2.0106 17.298124 +122 2 2.190625 4.002775 18.808528 +123 1 2.529808 1.858131 19.802924 +124 1 2.121536 8.100548 15.903723 +125 1 1.999174 5.945764 17.409821 +126 2 2.399752 8.317077 18.513998 +127 1 2.085018 6.322971 20.123548 +128 1 0.132331 7.834943 14.417244 +129 2 0.191888 2.055829 18.456008 +130 1 8.035826 8.278124 14.487514 +131 2 3.964165 5.965398 16.034244 +132 1 3.977251 4.106829 17.287135 +133 1 4.083409 6.186923 18.749777 +134 1 4.118697 4.16167 19.924445 +135 2 0.168486 10.031098 15.738364 +136 1 9.834776 5.750065 20.057158 +137 1 4.513739 7.925063 17.284367 +138 1 0.224638 6.311966 18.562 +139 1 4.05173 8.065927 20.327367 +140 1 4.020498 7.877514 14.44079 +141 1 4.143142 1.813412 15.801004 +142 1 2.214548 1.829361 14.565296 +143 2 4.407757 2.318175 18.721975 +144 2 6.016403 3.935276 15.745347 +145 1 6.343375 1.849436 17.205365 +146 2 6.615021 3.988745 18.735217 +147 1 6.455591 1.950789 20.137809 +148 1 6.179932 9.794709 17.21643 +149 2 6.237707 7.849925 15.743301 +150 1 6.151976 5.985244 17.227932 +151 2 6.178229 7.773511 18.829625 +152 1 6.147011 5.845856 20.064817 +153 2 4.124664 9.743815 15.83873 +154 1 8.065185 1.771116 18.726928 +155 1 6.149514 1.938847 14.518073 +156 2 8.136444 6.024316 15.560218 +157 1 8.139342 3.949043 16.901849 +158 1 8.143554 6.219717 18.549219 +159 1 8.181775 3.5232 20.518875 +160 1 1.876074 6.12577 14.691379 +161 2 9.729818 3.920007 18.490075 +162 1 8.23825 8.027751 17.068995 +163 1 4.103417 9.893021 18.750211 +164 1 8.095744 7.73466 20.44646 +165 2 8.348453 1.630886 15.803105 +166 1 0.114526 2.216943 15.877394 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36.278328 38.155374 4.063777 +5667 1 36.249913 36.355424 5.927679 +5668 2 31.890573 30.350964 1.619094 +5669 2 31.962807 37.754434 7.179059 +5670 1 35.973947 37.892913 1.48124 +5671 2 35.839322 30.204876 4.375075 +5672 1 37.935879 32.177401 4.195289 +5673 1 38.101493 38.10187 5.953049 +5674 2 37.852909 32.388628 1.664291 +5675 1 37.942171 34.0458 3.006996 +5676 2 38.2641 36.15208 4.530503 +5677 1 38.039433 34.206108 5.79566 +5678 1 33.979517 30.322401 2.668635 +5679 2 38.266202 35.993947 1.484331 +5680 1 38.067048 38.040012 2.752414 +5681 1 37.733806 30.096455 5.970187 +5682 1 39.682213 32.091472 5.993971 +5683 1 39.817487 31.930363 0.000367 +5684 1 36.043395 39.59783 5.676369 +5685 1 31.869558 32.098607 0.138261 +5686 1 39.734652 32.347843 3.042732 +5687 2 40.028718 38.187031 4.420077 +5688 1 35.900797 34.287592 6.911917 +5689 1 34.035098 34.219002 0.088382 +5690 1 35.958161 30.177564 1.36017 +5691 2 34.104037 39.871769 1.666144 +5692 2 31.713648 30.030149 13.126076 +5693 2 38.102561 35.967156 7.519894 +5694 2 31.857312 30.233676 7.601269 +5695 1 34.289545 38.267283 14.401123 +5696 2 35.86683 30.19377 7.315341 +5697 1 30.215661 34.162037 8.437432 +5698 2 32.177106 33.712521 7.258256 +5699 2 36.086337 30.089865 10.102229 +5700 1 31.904414 32.116466 8.706393 +5701 1 31.937094 33.843414 10.07911 +5702 1 31.979885 32.115442 11.535778 +5703 2 31.646163 34.054645 12.923349 +5704 2 34.238187 35.954151 7.232689 +5705 1 32.107596 35.868544 8.568472 +5706 1 31.872832 37.740296 10.246254 +5707 1 32.382757 36.08172 11.390228 +5708 1 31.907287 38.043268 12.759712 +5709 1 33.814113 30.280416 11.361764 +5710 1 30.217972 36.108976 12.75806 +5711 2 33.902634 32.114854 10.131038 +5712 1 33.57231 32.104408 13.09734 +5713 1 31.808268 30.066503 10.372268 +5714 1 34.074533 34.09759 8.82773 +5715 2 34.112978 35.879639 10.008535 +5716 1 33.847258 34.132738 11.781858 +5717 2 33.938795 36.222314 13.025522 +5718 2 29.978741 32.187816 10.235973 +5719 1 34.055911 38.08124 8.660649 +5720 1 33.602601 34.200907 14.256884 +5721 1 34.074479 38.033056 11.548004 +5722 2 36.270647 38.06342 7.227717 +5723 1 35.834976 32.087215 8.752976 +5724 2 36.060859 33.636235 10.421377 +5725 1 35.993855 31.835332 12.022895 +5726 2 35.800428 33.936835 13.252217 +5727 1 36.115212 35.929045 8.653718 +5728 2 36.22813 38.12211 10.18663 +5729 1 36.031176 36.067395 11.711353 +5730 2 36.290793 38.28804 13.110371 +5731 1 38.314803 39.87771 13.628157 +5732 2 37.813718 31.963763 10.266333 +5733 2 38.345306 31.61479 12.746628 +5734 1 37.993817 33.8253 8.828538 +5735 2 37.963385 36.024574 10.310583 +5736 1 37.917131 33.840219 11.529013 +5737 1 38.204273 36.194533 12.982689 +5738 1 38.223785 37.96125 8.694521 +5739 1 38.251957 38.103445 11.574783 +5740 1 32.162162 35.830151 14.368089 +5741 1 38.188088 39.835851 10.200529 +5742 2 37.943506 31.862097 7.486993 +5743 1 34.019779 32.099062 7.382655 +5744 1 37.835648 33.808569 14.272091 +5745 2 30.154664 36.008494 10.278616 +5746 2 34.005569 29.909902 14.221934 +5747 2 39.942399 30.201297 7.221972 +5748 1 31.669489 32.129787 14.202133 +5749 1 33.8553 30.102976 8.785283 +5750 1 36.285019 39.993992 8.473052 +5751 2 34.332311 39.811654 10.053333 +5752 1 32.287985 39.934755 8.544521 +5753 1 32.117424 39.894109 11.328559 +5754 1 34.070494 39.946648 12.675838 +5755 1 33.523905 30.237815 17.092452 +5756 1 37.796875 30.195733 20.074531 +5757 1 36.27689 36.076917 14.383428 +5758 1 31.912415 30.074316 18.962029 +5759 1 31.72877 30.195629 15.548548 +5760 1 39.683801 34.084414 18.996274 +5761 1 31.823255 34.23579 15.916954 +5762 1 32.081111 32.17144 17.423655 +5763 2 32.272671 34.141341 18.923237 +5764 1 31.890319 32.258592 20.174682 +5765 1 32.292252 37.789848 15.657298 +5766 1 31.865994 35.945048 17.430984 +5767 2 32.390605 38.101438 18.756338 +5768 1 32.536255 36.292415 20.33365 +5769 1 30.255802 37.826036 17.398086 +5770 2 30.361913 39.693462 15.767213 +5771 1 33.658364 32.195407 15.713634 +5772 1 37.521125 34.00621 20.179734 +5773 2 34.170474 31.959646 18.774747 +5774 2 30.146126 36.07111 19.193288 +5775 2 34.236512 36.009488 15.705407 +5776 1 33.893052 34.259763 17.152928 +5777 1 34.299465 36.26334 18.583767 +5778 1 34.414431 34.040341 19.801645 +5779 1 38.268782 38.067343 19.882736 +5780 1 38.192119 30.067346 14.65738 +5781 1 34.182659 38.172175 17.379208 +5782 1 34.285582 38.312236 20.114249 +5783 1 35.930101 31.821554 14.523145 +5784 1 38.166996 38.004859 14.725716 +5785 1 35.925271 33.697258 15.741088 +5786 1 35.628801 31.929644 17.21365 +5787 2 36.045808 34.231991 18.304721 +5788 1 36.066783 31.92807 19.890693 +5789 2 30.047091 31.872972 18.511468 +5790 1 38.23536 37.943903 17.225875 +5791 2 36.119549 38.085157 15.846243 +5792 1 36.28338 36.046451 17.021393 +5793 1 36.11202 38.183852 18.648108 +5794 1 36.196383 36.094959 20.14945 +5795 1 39.857714 32.070711 20.545667 +5796 2 38.277117 32.092018 16.056024 +5797 1 30.025257 33.999826 20.265429 +5798 2 37.984137 32.053017 18.664282 +5799 1 32.002215 39.814443 17.350923 +5800 2 38.174586 35.979296 18.941495 +5801 2 38.345772 36.135739 15.897296 +5802 1 38.047733 34.092532 17.193597 +5803 2 30.130578 35.962177 15.540359 +5804 2 36.401926 38.058554 21.346524 +5805 1 30.120957 38.000412 14.522433 +5806 1 30.488998 38.181884 20.233832 +5807 1 30.027329 34.063964 17.498188 +5808 1 37.840062 29.987227 17.565361 +5809 1 32.008478 30.033144 21.485715 +5810 2 39.774533 34.462138 21.415634 +5811 1 30.338184 36.208481 21.405811 +5812 1 29.947563 30.056036 17.165794 +5813 1 39.921352 31.819743 14.64622 +5814 2 34.22915 39.981504 21.655908 +5815 1 30.183329 38.19462 25.743477 +5816 1 35.907762 33.854845 21.824692 +5817 1 38.081846 38.241792 22.993384 +5818 2 34.075816 32.199578 21.47467 +5819 1 32.064265 31.912891 22.91255 +5820 1 31.883139 33.912773 24.608383 +5821 1 31.812805 31.862315 26.174015 +5822 2 32.311833 34.450426 27.53752 +5823 1 32.200878 36.145135 23.147334 +5824 2 32.211767 38.313372 24.442593 +5825 1 32.252693 36.173296 25.56014 +5826 2 32.184178 37.824314 27.059278 +5827 2 35.878916 30.070226 21.715039 +5828 1 37.668689 30.050641 23.045191 +5829 2 31.790668 34.251576 21.855242 +5830 1 30.175916 38.136754 23.248784 +5831 1 33.79328 31.909522 24.576174 +5832 2 33.915875 32.018888 27.178426 +5833 1 33.839278 34.11599 23.063711 +5834 2 34.250078 35.934833 24.487018 +5835 1 33.990054 34.106505 25.930061 +5836 1 34.091025 36.282124 27.332172 +5837 1 39.883217 38.455893 24.705928 +5838 2 38.008034 36.021219 27.398438 +5839 1 34.624327 37.896007 23.016853 +5840 1 34.168936 37.954274 25.436951 +5841 1 39.89339 34.048173 27.027007 +5842 1 38.248268 36.455753 21.536765 +5843 1 35.611768 31.698556 23.347142 +5844 2 36.148802 34.042768 24.34925 +5845 1 35.930043 32.125519 25.878398 +5846 2 35.950538 34.005205 27.219195 +5847 1 37.955393 34.076875 25.799656 +5848 1 37.973062 38.01909 26.230315 +5849 1 36.411999 36.023781 22.980871 +5850 2 36.283519 37.906374 24.521157 +5851 1 36.105429 36.189959 25.968065 +5852 2 35.830991 38.301536 27.267321 +5853 1 30.231426 34.188738 26.125408 +5854 1 30.281973 34.136127 28.552033 +5855 2 37.785563 31.866932 24.278312 +5856 2 31.348335 30.244331 27.485493 +5857 2 37.966809 32.115632 27.589764 +5858 2 35.66017 29.988788 24.878779 +5859 1 38.277476 34.130765 22.79239 +5860 2 37.959129 36.154297 24.437008 +5861 1 33.713618 30.108282 28.642398 +5862 1 39.822964 31.905463 23.110805 +5863 1 37.492689 32.09291 21.995043 +5864 2 30.127031 36.064739 24.638111 +5865 1 35.533243 30.110728 27.243438 +5866 1 36.070605 31.93122 28.695839 +5867 2 34.291131 35.85795 21.75028 +5868 1 31.938061 32.142881 28.504169 +5869 1 33.986813 39.867909 27.012668 +5870 1 30.10822 37.992396 28.395198 +5871 1 39.800701 30.030956 24.347523 +5872 2 39.892552 29.979658 27.134291 +5873 2 32.228297 37.952841 21.875429 +5874 2 39.977135 34.107266 24.499149 +5875 1 39.846344 36.406036 26.033584 +5876 1 32.059083 40.009476 28.464272 +5877 1 35.959269 39.965152 25.93262 +5878 2 30.460566 32.139968 24.447603 +5879 2 39.881804 38.087413 21.696502 +5880 1 30.134489 36.163809 33.336193 +5881 1 37.575878 38.100411 28.849489 +5882 1 37.662104 38.133383 31.571418 +5883 1 32.362045 39.87867 34.884405 +5884 1 39.873173 36.224308 34.920349 +5885 1 31.991424 34.085923 29.999612 +5886 1 31.815171 32.168756 31.641691 +5887 2 31.782096 34.063184 33.062024 +5888 1 31.718037 31.953527 34.554814 +5889 1 39.862898 38.376226 32.906485 +5890 1 37.551931 30.038119 34.432157 +5891 1 31.780802 37.997046 30.254783 +5892 1 31.834761 35.939821 31.604936 +5893 2 32.041736 38.210181 33.326919 +5894 1 32.203699 35.869978 34.596577 +5895 1 34.008946 38.074601 28.827076 +5896 1 37.899592 29.974959 28.916731 +5897 1 38.030007 33.96835 28.91396 +5898 2 33.846774 32.085103 30.081464 +5899 1 29.952597 30.143437 34.499248 +5900 1 33.915497 32.111271 33.150301 +5901 1 31.790321 30.23064 29.991804 +5902 2 37.907438 32.157735 35.935104 +5903 2 33.84716 36.05681 30.26538 +5904 1 34.0432 34.280307 31.67674 +5905 2 34.011752 36.10558 33.143956 +5906 1 33.824017 34.085576 34.552777 +5907 1 34.194027 34.072791 28.967937 +5908 1 33.894909 38.222801 31.657741 +5909 1 33.881652 38.078172 34.899329 +5910 1 38.119296 38.056464 34.569681 +5911 1 34.291634 39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in b/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in new file mode 100644 index 0000000000..e90bd9f3a9 --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in @@ -0,0 +1,45 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 1000.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none cauchystat 0.001 yes + +run 350000 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/input.dat b/examples/cauchystat/NiAl_slow_stretch_PR/input.dat new file mode 100644 index 0000000000..3b99f3ea8f --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_PR/input.dat @@ -0,0 +1,6009 @@ +Position data for MD simulation + +6000 atoms +2 atom types +0.0000 39.972658977840510 xlo xhi +0.0000 39.970082402467646 ylo yhi +0.0000 43.077168594479417 zlo zhi +Atoms + +1 1 2.265603 1.699233 2.96682 +2 2 2.147625 3.958175 4.336466 +3 1 1.997414 2.08615 5.681268 +4 2 6.222234 0.12344 4.55833 +5 1 4.247865 9.8684 7.188432 +6 2 2.226404 4.008191 1.332846 +7 1 2.558125 5.881235 2.799624 +8 2 2.112892 8.008518 4.084836 +9 1 2.366112 6.194696 5.83623 +10 2 0.308528 9.773154 7.249786 +11 1 1.861699 8.008727 1.634831 +12 2 0.245314 5.864464 4.508327 +13 1 8.139953 -0.02424 5.747139 +14 1 0.178338 3.676069 2.91793 +15 2 0.021903 9.933735 1.645872 +16 1 4.094944 3.990727 2.989711 +17 2 4.25173 6.125247 4.299378 +18 1 4.004975 4.261809 5.650881 +19 2 4.233414 9.883798 4.412874 +20 2 4.158657 5.985987 1.452914 +21 1 3.943003 7.917155 2.809851 +22 1 4.013002 8.032118 5.709128 +23 1 3.913817 0.208102 0.200173 +24 2 4.11186 2.115952 4.39711 +25 1 4.091794 8.080277 0.383691 +26 1 8.239262 4.128528 0.14417 +27 1 4.164942 2.294329 1.435205 +28 1 6.018476 2.048784 2.978318 +29 1 6.189263 4.123374 4.429365 +30 1 5.731913 2.039386 5.760723 +31 2 8.125123 2.396376 4.334063 +32 2 5.956145 3.961461 1.710606 +33 1 6.097732 6.223054 3.105619 +34 2 6.260701 8.269814 4.403081 +35 1 6.135592 6.191014 6.014208 +36 2 6.118481 0.280536 1.660297 +37 2 5.95371 8.134065 1.459117 +38 1 8.112 7.978937 6.025785 +39 1 8.230735 0.317331 0.287501 +40 1 7.984577 0.451106 2.876758 +41 1 8.121358 4.469963 3.000969 +42 2 8.0024 6.398776 4.506808 +43 1 8.265498 4.145515 5.950951 +44 1 8.093687 2.336039 1.599762 +45 2 7.786786 6.082031 1.369435 +46 1 8.051625 8.388788 2.947011 +47 2 1.887169 0.10205 1.232231 +48 1 3.814096 0.184819 2.93152 +49 2 5.999738 4.024912 6.895817 +50 1 0.20906 5.67262 1.62315 +51 1 2.22916 6.007717 0.143509 +52 1 9.864584 8.16224 1.516273 +53 1 0.029687 7.997328 3.090548 +54 1 0.158584 7.813035 5.663186 +55 1 6.149844 9.939956 0.040852 +56 1 1.871208 1.766851 8.960428 +57 2 2.233107 3.807827 10.095989 +58 1 1.960237 1.933156 11.733738 +59 1 2.028536 4.090031 13.399625 +60 2 0.096818 1.982978 13.367683 +61 1 1.962538 5.967991 8.575587 +62 2 1.779869 8.006286 9.997749 +63 1 2.261369 6.075808 11.262585 +64 1 1.878689 7.795749 12.973992 +65 1 8.066595 6.091936 7.32151 +66 2 6.004471 8.10958 7.337536 +67 2 3.807826 9.773306 13.107995 +68 2 3.628292 2.338356 7.627483 +69 1 4.142245 4.127148 8.640624 +70 2 4.430475 5.841591 10.077295 +71 1 3.968136 4.281892 11.552649 +72 2 3.926926 6.059939 13.034315 +73 1 4.163584 8.009554 8.875445 +74 1 3.841536 8.095992 11.564038 +75 1 1.972543 4.098752 7.26509 +76 1 9.833961 8.179066 10.053046 +77 1 3.959427 0.070701 8.628349 +78 1 4.000206 1.99734 10.467815 +79 1 0.175393 5.813256 10.208259 +80 2 3.991668 2.115114 12.987731 +81 2 8.056411 2.098025 12.865242 +82 1 5.64748 2.156225 8.497216 +83 2 6.159432 4.014865 10.196613 +84 1 6.214032 2.165249 11.651601 +85 1 5.856347 3.961477 13.023239 +86 1 7.948437 0.352004 11.304002 +87 2 0.129981 2.04383 7.39824 +88 1 6.181909 5.856377 8.431434 +89 1 5.991539 7.847191 10.091845 +90 1 5.975418 5.816241 11.895283 +91 1 5.86549 8.043369 13.028812 +92 2 4.166236 6.085137 7.231975 +93 1 0.439458 3.829864 11.550798 +94 2 0.21596 5.973334 12.667734 +95 1 10.017517 5.823156 11.545694 +96 1 8.076092 4.274718 8.540188 +97 2 7.924969 6.011881 10.326107 +98 1 8.12022 3.959556 11.608595 +99 1 8.110671 6.08702 13.353502 +100 1 8.135035 2.224763 9.76071 +101 1 8.056404 8.04948 8.608732 +102 1 7.867682 7.986347 11.444105 +103 1 0.057722 3.824193 8.62711 +104 1 9.981584 4.247366 7.362993 +105 2 4.013801 9.873296 9.982524 +106 1 2.329565 8.116478 7.435377 +107 2 5.950495 0.34488 9.79838 +108 1 4.334027 0.076447 11.746114 +109 2 7.945804 9.995075 13.009688 +110 1 2.027284 10.048274 11.752786 +111 2 7.985809 2.177851 7.348854 +112 2 0.227187 9.715111 13.080145 +113 1 4.369771 0.043973 14.298992 +114 1 9.913252 6.303629 8.785055 +115 1 7.984689 3.996322 14.285297 +116 1 6.286022 9.901661 11.434457 +117 2 9.978329 0.129998 10.093528 +118 2 9.898021 7.994926 13.146433 +119 1 2.438629 0.033347 18.603552 +120 2 2.19485 3.927092 15.921048 +121 1 2.266036 2.0106 17.298124 +122 2 2.190625 4.002775 18.808528 +123 1 2.529808 1.858131 19.802924 +124 1 2.121536 8.100548 15.903723 +125 1 1.999174 5.945764 17.409821 +126 2 2.399752 8.317077 18.513998 +127 1 2.085018 6.322971 20.123548 +128 1 0.132331 7.834943 14.417244 +129 2 0.191888 2.055829 18.456008 +130 1 8.035826 8.278124 14.487514 +131 2 3.964165 5.965398 16.034244 +132 1 3.977251 4.106829 17.287135 +133 1 4.083409 6.186923 18.749777 +134 1 4.118697 4.16167 19.924445 +135 2 0.168486 10.031098 15.738364 +136 1 9.834776 5.750065 20.057158 +137 1 4.513739 7.925063 17.284367 +138 1 0.224638 6.311966 18.562 +139 1 4.05173 8.065927 20.327367 +140 1 4.020498 7.877514 14.44079 +141 1 4.143142 1.813412 15.801004 +142 1 2.214548 1.829361 14.565296 +143 2 4.407757 2.318175 18.721975 +144 2 6.016403 3.935276 15.745347 +145 1 6.343375 1.849436 17.205365 +146 2 6.615021 3.988745 18.735217 +147 1 6.455591 1.950789 20.137809 +148 1 6.179932 9.794709 17.21643 +149 2 6.237707 7.849925 15.743301 +150 1 6.151976 5.985244 17.227932 +151 2 6.178229 7.773511 18.829625 +152 1 6.147011 5.845856 20.064817 +153 2 4.124664 9.743815 15.83873 +154 1 8.065185 1.771116 18.726928 +155 1 6.149514 1.938847 14.518073 +156 2 8.136444 6.024316 15.560218 +157 1 8.139342 3.949043 16.901849 +158 1 8.143554 6.219717 18.549219 +159 1 8.181775 3.5232 20.518875 +160 1 1.876074 6.12577 14.691379 +161 2 9.729818 3.920007 18.490075 +162 1 8.23825 8.027751 17.068995 +163 1 4.103417 9.893021 18.750211 +164 1 8.095744 7.73466 20.44646 +165 2 8.348453 1.630886 15.803105 +166 1 0.114526 2.216943 15.877394 +167 2 4.178332 6.016772 21.363439 +168 1 1.899673 9.855866 20.182773 +169 1 0.06894 8.212942 17.306197 +170 1 5.88851 5.844373 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1 37.935879 32.177401 4.195289 +5673 1 38.101493 38.10187 5.953049 +5674 2 37.852909 32.388628 1.664291 +5675 1 37.942171 34.0458 3.006996 +5676 2 38.2641 36.15208 4.530503 +5677 1 38.039433 34.206108 5.79566 +5678 1 33.979517 30.322401 2.668635 +5679 2 38.266202 35.993947 1.484331 +5680 1 38.067048 38.040012 2.752414 +5681 1 37.733806 30.096455 5.970187 +5682 1 39.682213 32.091472 5.993971 +5683 1 39.817487 31.930363 0.000367 +5684 1 36.043395 39.59783 5.676369 +5685 1 31.869558 32.098607 0.138261 +5686 1 39.734652 32.347843 3.042732 +5687 2 40.028718 38.187031 4.420077 +5688 1 35.900797 34.287592 6.911917 +5689 1 34.035098 34.219002 0.088382 +5690 1 35.958161 30.177564 1.36017 +5691 2 34.104037 39.871769 1.666144 +5692 2 31.713648 30.030149 13.126076 +5693 2 38.102561 35.967156 7.519894 +5694 2 31.857312 30.233676 7.601269 +5695 1 34.289545 38.267283 14.401123 +5696 2 35.86683 30.19377 7.315341 +5697 1 30.215661 34.162037 8.437432 +5698 2 32.177106 33.712521 7.258256 +5699 2 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39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in b/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in new file mode 100644 index 0000000000..93840793b8 --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in @@ -0,0 +1,45 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 1000.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none + +dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none + +run 350000 diff --git a/examples/cauchystat/NiAl_stretch/input.dat b/examples/cauchystat/NiAl_stretch/input.dat new file mode 100644 index 0000000000..3b99f3ea8f --- /dev/null +++ b/examples/cauchystat/NiAl_stretch/input.dat @@ -0,0 +1,6009 @@ +Position data for MD simulation + +6000 atoms +2 atom types +0.0000 39.972658977840510 xlo xhi +0.0000 39.970082402467646 ylo yhi +0.0000 43.077168594479417 zlo zhi +Atoms + +1 1 2.265603 1.699233 2.96682 +2 2 2.147625 3.958175 4.336466 +3 1 1.997414 2.08615 5.681268 +4 2 6.222234 0.12344 4.55833 +5 1 4.247865 9.8684 7.188432 +6 2 2.226404 4.008191 1.332846 +7 1 2.558125 5.881235 2.799624 +8 2 2.112892 8.008518 4.084836 +9 1 2.366112 6.194696 5.83623 +10 2 0.308528 9.773154 7.249786 +11 1 1.861699 8.008727 1.634831 +12 2 0.245314 5.864464 4.508327 +13 1 8.139953 -0.02424 5.747139 +14 1 0.178338 3.676069 2.91793 +15 2 0.021903 9.933735 1.645872 +16 1 4.094944 3.990727 2.989711 +17 2 4.25173 6.125247 4.299378 +18 1 4.004975 4.261809 5.650881 +19 2 4.233414 9.883798 4.412874 +20 2 4.158657 5.985987 1.452914 +21 1 3.943003 7.917155 2.809851 +22 1 4.013002 8.032118 5.709128 +23 1 3.913817 0.208102 0.200173 +24 2 4.11186 2.115952 4.39711 +25 1 4.091794 8.080277 0.383691 +26 1 8.239262 4.128528 0.14417 +27 1 4.164942 2.294329 1.435205 +28 1 6.018476 2.048784 2.978318 +29 1 6.189263 4.123374 4.429365 +30 1 5.731913 2.039386 5.760723 +31 2 8.125123 2.396376 4.334063 +32 2 5.956145 3.961461 1.710606 +33 1 6.097732 6.223054 3.105619 +34 2 6.260701 8.269814 4.403081 +35 1 6.135592 6.191014 6.014208 +36 2 6.118481 0.280536 1.660297 +37 2 5.95371 8.134065 1.459117 +38 1 8.112 7.978937 6.025785 +39 1 8.230735 0.317331 0.287501 +40 1 7.984577 0.451106 2.876758 +41 1 8.121358 4.469963 3.000969 +42 2 8.0024 6.398776 4.506808 +43 1 8.265498 4.145515 5.950951 +44 1 8.093687 2.336039 1.599762 +45 2 7.786786 6.082031 1.369435 +46 1 8.051625 8.388788 2.947011 +47 2 1.887169 0.10205 1.232231 +48 1 3.814096 0.184819 2.93152 +49 2 5.999738 4.024912 6.895817 +50 1 0.20906 5.67262 1.62315 +51 1 2.22916 6.007717 0.143509 +52 1 9.864584 8.16224 1.516273 +53 1 0.029687 7.997328 3.090548 +54 1 0.158584 7.813035 5.663186 +55 1 6.149844 9.939956 0.040852 +56 1 1.871208 1.766851 8.960428 +57 2 2.233107 3.807827 10.095989 +58 1 1.960237 1.933156 11.733738 +59 1 2.028536 4.090031 13.399625 +60 2 0.096818 1.982978 13.367683 +61 1 1.962538 5.967991 8.575587 +62 2 1.779869 8.006286 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31.872832 37.740296 10.246254 +5707 1 32.382757 36.08172 11.390228 +5708 1 31.907287 38.043268 12.759712 +5709 1 33.814113 30.280416 11.361764 +5710 1 30.217972 36.108976 12.75806 +5711 2 33.902634 32.114854 10.131038 +5712 1 33.57231 32.104408 13.09734 +5713 1 31.808268 30.066503 10.372268 +5714 1 34.074533 34.09759 8.82773 +5715 2 34.112978 35.879639 10.008535 +5716 1 33.847258 34.132738 11.781858 +5717 2 33.938795 36.222314 13.025522 +5718 2 29.978741 32.187816 10.235973 +5719 1 34.055911 38.08124 8.660649 +5720 1 33.602601 34.200907 14.256884 +5721 1 34.074479 38.033056 11.548004 +5722 2 36.270647 38.06342 7.227717 +5723 1 35.834976 32.087215 8.752976 +5724 2 36.060859 33.636235 10.421377 +5725 1 35.993855 31.835332 12.022895 +5726 2 35.800428 33.936835 13.252217 +5727 1 36.115212 35.929045 8.653718 +5728 2 36.22813 38.12211 10.18663 +5729 1 36.031176 36.067395 11.711353 +5730 2 36.290793 38.28804 13.110371 +5731 1 38.314803 39.87771 13.628157 +5732 2 37.813718 31.963763 10.266333 +5733 2 38.345306 31.61479 12.746628 +5734 1 37.993817 33.8253 8.828538 +5735 2 37.963385 36.024574 10.310583 +5736 1 37.917131 33.840219 11.529013 +5737 1 38.204273 36.194533 12.982689 +5738 1 38.223785 37.96125 8.694521 +5739 1 38.251957 38.103445 11.574783 +5740 1 32.162162 35.830151 14.368089 +5741 1 38.188088 39.835851 10.200529 +5742 2 37.943506 31.862097 7.486993 +5743 1 34.019779 32.099062 7.382655 +5744 1 37.835648 33.808569 14.272091 +5745 2 30.154664 36.008494 10.278616 +5746 2 34.005569 29.909902 14.221934 +5747 2 39.942399 30.201297 7.221972 +5748 1 31.669489 32.129787 14.202133 +5749 1 33.8553 30.102976 8.785283 +5750 1 36.285019 39.993992 8.473052 +5751 2 34.332311 39.811654 10.053333 +5752 1 32.287985 39.934755 8.544521 +5753 1 32.117424 39.894109 11.328559 +5754 1 34.070494 39.946648 12.675838 +5755 1 33.523905 30.237815 17.092452 +5756 1 37.796875 30.195733 20.074531 +5757 1 36.27689 36.076917 14.383428 +5758 1 31.912415 30.074316 18.962029 +5759 1 31.72877 30.195629 15.548548 +5760 1 39.683801 34.084414 18.996274 +5761 1 31.823255 34.23579 15.916954 +5762 1 32.081111 32.17144 17.423655 +5763 2 32.272671 34.141341 18.923237 +5764 1 31.890319 32.258592 20.174682 +5765 1 32.292252 37.789848 15.657298 +5766 1 31.865994 35.945048 17.430984 +5767 2 32.390605 38.101438 18.756338 +5768 1 32.536255 36.292415 20.33365 +5769 1 30.255802 37.826036 17.398086 +5770 2 30.361913 39.693462 15.767213 +5771 1 33.658364 32.195407 15.713634 +5772 1 37.521125 34.00621 20.179734 +5773 2 34.170474 31.959646 18.774747 +5774 2 30.146126 36.07111 19.193288 +5775 2 34.236512 36.009488 15.705407 +5776 1 33.893052 34.259763 17.152928 +5777 1 34.299465 36.26334 18.583767 +5778 1 34.414431 34.040341 19.801645 +5779 1 38.268782 38.067343 19.882736 +5780 1 38.192119 30.067346 14.65738 +5781 1 34.182659 38.172175 17.379208 +5782 1 34.285582 38.312236 20.114249 +5783 1 35.930101 31.821554 14.523145 +5784 1 38.166996 38.004859 14.725716 +5785 1 35.925271 33.697258 15.741088 +5786 1 35.628801 31.929644 17.21365 +5787 2 36.045808 34.231991 18.304721 +5788 1 36.066783 31.92807 19.890693 +5789 2 30.047091 31.872972 18.511468 +5790 1 38.23536 37.943903 17.225875 +5791 2 36.119549 38.085157 15.846243 +5792 1 36.28338 36.046451 17.021393 +5793 1 36.11202 38.183852 18.648108 +5794 1 36.196383 36.094959 20.14945 +5795 1 39.857714 32.070711 20.545667 +5796 2 38.277117 32.092018 16.056024 +5797 1 30.025257 33.999826 20.265429 +5798 2 37.984137 32.053017 18.664282 +5799 1 32.002215 39.814443 17.350923 +5800 2 38.174586 35.979296 18.941495 +5801 2 38.345772 36.135739 15.897296 +5802 1 38.047733 34.092532 17.193597 +5803 2 30.130578 35.962177 15.540359 +5804 2 36.401926 38.058554 21.346524 +5805 1 30.120957 38.000412 14.522433 +5806 1 30.488998 38.181884 20.233832 +5807 1 30.027329 34.063964 17.498188 +5808 1 37.840062 29.987227 17.565361 +5809 1 32.008478 30.033144 21.485715 +5810 2 39.774533 34.462138 21.415634 +5811 1 30.338184 36.208481 21.405811 +5812 1 29.947563 30.056036 17.165794 +5813 1 39.921352 31.819743 14.64622 +5814 2 34.22915 39.981504 21.655908 +5815 1 30.183329 38.19462 25.743477 +5816 1 35.907762 33.854845 21.824692 +5817 1 38.081846 38.241792 22.993384 +5818 2 34.075816 32.199578 21.47467 +5819 1 32.064265 31.912891 22.91255 +5820 1 31.883139 33.912773 24.608383 +5821 1 31.812805 31.862315 26.174015 +5822 2 32.311833 34.450426 27.53752 +5823 1 32.200878 36.145135 23.147334 +5824 2 32.211767 38.313372 24.442593 +5825 1 32.252693 36.173296 25.56014 +5826 2 32.184178 37.824314 27.059278 +5827 2 35.878916 30.070226 21.715039 +5828 1 37.668689 30.050641 23.045191 +5829 2 31.790668 34.251576 21.855242 +5830 1 30.175916 38.136754 23.248784 +5831 1 33.79328 31.909522 24.576174 +5832 2 33.915875 32.018888 27.178426 +5833 1 33.839278 34.11599 23.063711 +5834 2 34.250078 35.934833 24.487018 +5835 1 33.990054 34.106505 25.930061 +5836 1 34.091025 36.282124 27.332172 +5837 1 39.883217 38.455893 24.705928 +5838 2 38.008034 36.021219 27.398438 +5839 1 34.624327 37.896007 23.016853 +5840 1 34.168936 37.954274 25.436951 +5841 1 39.89339 34.048173 27.027007 +5842 1 38.248268 36.455753 21.536765 +5843 1 35.611768 31.698556 23.347142 +5844 2 36.148802 34.042768 24.34925 +5845 1 35.930043 32.125519 25.878398 +5846 2 35.950538 34.005205 27.219195 +5847 1 37.955393 34.076875 25.799656 +5848 1 37.973062 38.01909 26.230315 +5849 1 36.411999 36.023781 22.980871 +5850 2 36.283519 37.906374 24.521157 +5851 1 36.105429 36.189959 25.968065 +5852 2 35.830991 38.301536 27.267321 +5853 1 30.231426 34.188738 26.125408 +5854 1 30.281973 34.136127 28.552033 +5855 2 37.785563 31.866932 24.278312 +5856 2 31.348335 30.244331 27.485493 +5857 2 37.966809 32.115632 27.589764 +5858 2 35.66017 29.988788 24.878779 +5859 1 38.277476 34.130765 22.79239 +5860 2 37.959129 36.154297 24.437008 +5861 1 33.713618 30.108282 28.642398 +5862 1 39.822964 31.905463 23.110805 +5863 1 37.492689 32.09291 21.995043 +5864 2 30.127031 36.064739 24.638111 +5865 1 35.533243 30.110728 27.243438 +5866 1 36.070605 31.93122 28.695839 +5867 2 34.291131 35.85795 21.75028 +5868 1 31.938061 32.142881 28.504169 +5869 1 33.986813 39.867909 27.012668 +5870 1 30.10822 37.992396 28.395198 +5871 1 39.800701 30.030956 24.347523 +5872 2 39.892552 29.979658 27.134291 +5873 2 32.228297 37.952841 21.875429 +5874 2 39.977135 34.107266 24.499149 +5875 1 39.846344 36.406036 26.033584 +5876 1 32.059083 40.009476 28.464272 +5877 1 35.959269 39.965152 25.93262 +5878 2 30.460566 32.139968 24.447603 +5879 2 39.881804 38.087413 21.696502 +5880 1 30.134489 36.163809 33.336193 +5881 1 37.575878 38.100411 28.849489 +5882 1 37.662104 38.133383 31.571418 +5883 1 32.362045 39.87867 34.884405 +5884 1 39.873173 36.224308 34.920349 +5885 1 31.991424 34.085923 29.999612 +5886 1 31.815171 32.168756 31.641691 +5887 2 31.782096 34.063184 33.062024 +5888 1 31.718037 31.953527 34.554814 +5889 1 39.862898 38.376226 32.906485 +5890 1 37.551931 30.038119 34.432157 +5891 1 31.780802 37.997046 30.254783 +5892 1 31.834761 35.939821 31.604936 +5893 2 32.041736 38.210181 33.326919 +5894 1 32.203699 35.869978 34.596577 +5895 1 34.008946 38.074601 28.827076 +5896 1 37.899592 29.974959 28.916731 +5897 1 38.030007 33.96835 28.91396 +5898 2 33.846774 32.085103 30.081464 +5899 1 29.952597 30.143437 34.499248 +5900 1 33.915497 32.111271 33.150301 +5901 1 31.790321 30.23064 29.991804 +5902 2 37.907438 32.157735 35.935104 +5903 2 33.84716 36.05681 30.26538 +5904 1 34.0432 34.280307 31.67674 +5905 2 34.011752 36.10558 33.143956 +5906 1 33.824017 34.085576 34.552777 +5907 1 34.194027 34.072791 28.967937 +5908 1 33.894909 38.222801 31.657741 +5909 1 33.881652 38.078172 34.899329 +5910 1 38.119296 38.056464 34.569681 +5911 1 34.291634 39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_stretch/lammps.in b/examples/cauchystat/NiAl_stretch/lammps.in new file mode 100644 index 0000000000..77ba62e783 --- /dev/null +++ b/examples/cauchystat/NiAl_stretch/lammps.in @@ -0,0 +1,48 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 2400.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +#restart 1000 restart.*.test + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -6000.0 0.1 couple none cauchystat 0.001 yes + +run 100000 diff --git a/examples/cauchystat/README b/examples/cauchystat/README new file mode 100644 index 0000000000..f42ce0cba1 --- /dev/null +++ b/examples/cauchystat/README @@ -0,0 +1,42 @@ +There are 6 examples in this directory. All are run by executing: + +% lmp_serial < lammps.in + +from the respective home directory. + +Note that these examples use an EAM potential, and therefore must be +run with a LAMMPS executable built with the MANYBODY package. + +Al_shear_PR: Application of a simple shear stress, illustrating that +there is a non-zero direct stress in the equilibrated system due to +the fact that Parinello-Rahman controls the second Piola-Kirchhoff +stress instead of the Cauchy stress. First fix equilibrates the +temperature at zero stress, second fix applies the shear. The third +fix corrects the problem because each new run resets the reference +simulation cell (H0) to the current cell shape. + +Al_shear_CS: Cauchystat example. Same as above, using the Cauchystat +instead of PR control. In this case, the equilibrated stresses are as +prescribed (ie., the set stresses control the Cauchy stress, not Piola +Kirchhoff) + +NiAl_cool: Cauchystat example. First fix equilibrates the system to +uniaxial tension of 2800 bars, 1200K. Second fix cools to 300 K, +causing a phase transformation. Cauchy stress remains at the set +level after the transformation + +NiAl_stretch: Cauchystat example. After a brief equilibration +at 600 K and zero stress, quickly ramp up the applied tensile stress +from 0 to 6000 bars over 100000 time steps. After the phase +transformation, Cauchy stress continues to follow the set value. + +NiAl_slow_stretch_CS: Cauchystat example. After a brief equilibration +at 500 K and zero stress, gradually ramp up the applied tensile stress +from 0 to 14000 bars over 350000 time steps. After the phase +transformation, Cauchy stress continues to follow the set value. + +NiAl_slow_stretch_PR: After a brief equilibration at 500 K and zero +stress, gradually ramp up the applied tensile stress from 0 to 14000 +bars over 350000 time steps. After the phase transformation, Cauchy +stress departs substantially from the set value, because the PR +control is used instead of the Cauchystat. diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a1a562f2bb..c91e07eeac 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -46,6 +46,10 @@ enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; enum{ISO,ANISO,TRICLINIC}; +int FixNH::restartPK; +int FixNH::restart_stored=0; +double FixNH::setPKinit[6]; + /* ---------------------------------------------------------------------- NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ @@ -59,6 +63,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + usePK = 1; restart_global = 1; dynamic_group_allow = 1; time_integrate = 1; @@ -341,6 +346,78 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : dlm_flag = 1; } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; + } else if (strcmp(arg[iarg],"cauchystat") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix npt cauchystat command: wrong number of arguments"); + if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); + alpha = force->numeric(FLERR,arg[iarg+1]); + restartPK = !strcmp(arg[iarg+2],"yes"); + + + if (comm->me == 0) { + if (screen) { + fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(screen," (this is a continuation fix)\n"); + } + else { + fprintf(screen," (this is NOT a continuation fix)\n"); + } + } + if (logfile) { + fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } + else { + fprintf(logfile," this is NOT a continuation run\n"); + } + } + } + + + if(restartPK==1 && restart_stored==0) { + error->all(FLERR,"Illegal cauchystat command. Continuation run must follow a previously equilibrated Cauchystat run"); + } + + if(alpha<=0.0) { + error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); + } + + initRUN = 0; + initPK = 1; + usePK = 0; + + #define H0(row,col) (H0[(row-1)][(col-1)]) + #define invH0(row,col) (invH0[(row-1)][(col-1)]) + + + // initialize H0 to current box shape + + int triclinic = domain->triclinic; + double *h = domain->h; + double *h_inv = domain->h_inv; + double *boxhi = domain->boxhi; + double *boxlo = domain->boxlo; + double yz = domain->yz; + double xz = domain->xz; + double xy = domain->xy; + + + H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; + H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; + H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; + + invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; + invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; + invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; + + myvol0 = abs(MathExtra::det3(H0)); //find reference volume + + #undef H0 + #undef invH0 + + iarg += 3; + } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -2230,8 +2307,170 @@ void FixNH::compute_press_target() for (int i = 3; i < 6; i++) p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); - // if deviatoric, recompute sigma each time p_target changes + // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, they are used in compute_sigma() + // if CauchyStat enabled and pressure->vector computation has been initiated + if( (usePK==0) && (initRUN==1) ) { + double* h = domain->h; // shape matrix in Voigt notation + double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation + double H[3][3]; + double Hdot[3][3]; + + #define H(row,col) (H[(row-1)][(col-1)]) + #define Hdot(row,col) (Hdot[(row-1)][(col-1)]) + #define F(row,col) (F[(row-1)][(col-1)]) + #define Fi(row,col) (Fi[(row-1)][(col-1)]) + #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) + #define invH0(row,col) (invH0[(row-1)][(col-1)]) + #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) + #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) + #define setPK(row,col) (setPK[(row-1)][(col-1)]) + #define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) + + H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; + H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; + H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; + + for (int i=0;i<6;i++) { + h_rate[i]=(h[i]-h_old[i])/update->dt; + h_old[i]=h[i]; + } + + Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; + Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; + Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; + + if (domain->triclinic) { + H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; + Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; + } + + double F[3][3]={0.0}; + double FT[3][3]={0.0}; + double Fi[3][3]={0.0}; + double Fdot[3][3]={0.0}; + double J,vol; + + MathExtra::times3(H,invH0,F); //find F + MathExtra::times3(Hdot,invH0,Fdot); //find Fdot + + MathExtra::invert3(F,Fi); + J = MathExtra::det3(F); //find J + vol=myvol0*J; // actual volume + + double deltat; + deltat = update->dt; //increment of time step + + // Current pressure on the cell boundaries: + //tensor: 0 1 2 3 4 5 + // x y z xy xz yz + + double *tensor = pressure->vector; + + double cauchy[3][3]; //stress + cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; + cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; + cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; + + if (domain->triclinic) { + cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; + cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; + cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; + } + + // target pressure on the cell boundaries: + //p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + double setcauchy[3][3]; //stress + setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; + setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; + setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; + + if (domain->triclinic) { + setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; + setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; + setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; + } + + //initialize: + if(initPK==1) { + if(restartPK==1) { + setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; + setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; + setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; + }else { + setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); + setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); + setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); + } + + initPK=0; + } + + //cauchystat: + bigint step = update->ntimestep; + + + + + + CauchyStat(step,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,myvol0,deltat,alpha); + + // use currentPK as new target: + //p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + p_target[0]=-setPK(1,1); + p_target[1]=-setPK(2,2); + p_target[2]=-setPK(3,3); + if (pstyle == TRICLINIC) { + p_target[3]=-setPK(2,3); + p_target[4]=-setPK(1,3); + p_target[5]=-setPK(1,2); + } + + p_hydro = 0.0; + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + p_hydro += p_target[i]; + } + p_hydro /= pdim; + + // save information for Cauchystat restart + setPKinit[0] = setcauchy(1,1); + setPKinit[1] = setcauchy(1,2); + setPKinit[2] = setcauchy(1,3); + setPKinit[3] = setcauchy(2,2); + setPKinit[4] = setcauchy(2,3); + setPKinit[5] = setcauchy(3,3); + restart_stored=1; + + #undef H + #undef Hdot + #undef F + #undef Fi + #undef Fdot + #undef invH0 + #undef cauchy + #undef setcauchy + #undef setPK + #undef sigmahat + + } + + if(initRUN==0){ + double* h = domain->h; // shape matrix in Voigt notation + for (int i=0;i<6;i++) { + h_old[i]=h[i]; + } + } + + + initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall) + + + // if deviatoric, recompute sigma each time p_target changes if (deviatoric_flag) compute_sigma(); } @@ -2381,3 +2620,142 @@ double FixNH::memory_usage() if (irregular) bytes += irregular->memory_usage(); return bytes; } + +/* ---------------------------------------------------------------------- + CauchyStat + + Inputs: + step : current step number + F(3,3) : current deformation gradient + Fi(3,3) : inverse of the deformation gradient + Fdot(3,3) : time derivative of the deformation gradient (velocity) + cauchy(3,3) : current cauchy stress tensor + setcauchy(3,3) : target cauchy stress tensor + alpha : parameter =0.01 + nstat : =1, flag for mod(step,nstat).ne.0 + setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy + volume : current volume of the periodic box + volume0 : initial volume of the periodic box + deltat : simulation step increment + alpha : parameter + + Outputs: + setPK(3,3) : PK stress tensor at the next time step +------------------------------------------------------------------------- */ + +void FixNH::CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) +{ + + int nstat=1; + + //macros to go from c to fortran style for arrays: + #define F(row,col) (F[(row-1)][(col-1)]) + #define Fi(row,col) (Fi[(row-1)][(col-1)]) + #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) + #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) + #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) + #define setPK(row,col) (setPK[(row-1)][(col-1)]) + + #define uv(row,col) (uv[(row-1)][(col-1)]) + #define deltastress(row) (deltastress[(row-1)]) + #define fdotvec(row) (fdotvec[(row-1)]) + #define dsdf(row,col) (dsdf[(row-1)][(col-1)]) + #define dsds(row,col) (dsds[(row-1)][(col-1)]) + #define deltaF(row) (deltaF[(row-1)]) + #define deltaPK(row) (deltaPK[(row-1)]) + + //initialize local variables: + int i,j,m,n; + + double deltastress[6],fdotvec[6]; + double dsdf[6][6]={0.0}; //zeroed, used in incremental form + double dsds[6][6]={0.0}; //zeroed, used in incremental form + double jac; + double deltaF[6]={0.0}; //zeroed, used in incremental form + double deltaPK[6]={0.0}; //zeroed, used in incremental form + + int uv[6][2]; + uv(1,1)=1; uv(1,2)=1; + uv(2,1)=2; uv(2,2)=2; + uv(3,1)=3; uv(3,2)=3; + uv(4,1)=2; uv(4,2)=3; + uv(5,1)=1; uv(5,2)=3; + uv(6,1)=1; uv(6,2)=2; + + if( (step % nstat) != 0) { + //do nothing! + }else { + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + deltastress(ii)=setcauchy(i,j)-cauchy(i,j); + if(ii>3) deltastress(ii)=deltastress(ii)*2.0; + fdotvec(ii)=Fdot(i,j)*deltat; + } + + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + for(int jj = 1;jj <= 6;jj++) { + m=uv(jj,1); + n=uv(jj,2); + dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); + for(int l = 1;l <= 3;l++) { + for(int k = 1;k <= 3;k++) { + dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)*( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); + }//k + }//l + }//jj + }//ii + + jac=volume/volume0; + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + dsds(ii,jj)=dsds(ii,jj)*jac/4.0; + dsdf(ii,jj)=dsdf(ii,jj)*jac; + }//jj + }//ii + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); // deltaF=matmul(dsdf,fdotvec) in the fortran implementation + }//jj + }//ii + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); // deltaPK=alpha*matmul(dsds,deltastress) + deltaF in the fortran implementation + }//jj + // this line applies alpha to both terms instead of just the delta sigma term. + deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); + // this is the old version + //deltaPK(ii)=deltaPK(ii)+deltaF(ii); + }//ii + + setPK(1,1)=setPK(1,1)+deltaPK(1); //equation (4) in SD-notes.pdf + setPK(2,2)=setPK(2,2)+deltaPK(2); + setPK(3,3)=setPK(3,3)+deltaPK(3); + setPK(2,3)=setPK(2,3)+deltaPK(4); + setPK(3,2)=setPK(3,2)+deltaPK(4); + setPK(1,3)=setPK(1,3)+deltaPK(5); + setPK(3,1)=setPK(3,1)+deltaPK(5); + setPK(1,2)=setPK(1,2)+deltaPK(6); + setPK(2,1)=setPK(2,1)+deltaPK(6); + } + + //undefine macros: + #undef F + #undef Fi + #undef Fdot + #undef cauchy + #undef setcauchy + #undef setPK + #undef uv + #undef deltastress + #undef fdotvec + #undef dsdf + #undef dsds + #undef deltaF + #undef deltaPK + +} diff --git a/src/fix_nh.h b/src/fix_nh.h index 807ea2a71f..ba8523f86d 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -139,6 +139,23 @@ class FixNH : public Fix { double compute_strain_energy(); void compute_press_target(); void nh_omega_dot(); + + // Implementation of CauchyStat + double H0[3][3]; //shape matrix for the undeformed cell + double h_old[6]; //previous time step shape matrix for the undeformed cell + double invH0[3][3]; //inverse of H0; + double myvol0; + double setPK[3][3]; + static double setPKinit[6]; + double alpha; //integration parameter cauchystat + int initPK; // 1 if setPK needs to be initialized either from cauchy or restart, else 0 + int usePK; // 0 if use CauchyStat else 1 + static int restartPK; // Read PK stress from the previous step + static int restart_stored; // Read PK stress from the previous step + int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available) + + virtual void CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha); + }; } From 4b988b8cdfdb2e83883e375cf6f67c7df3a565bb Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Mon, 24 Sep 2018 11:30:06 -0400 Subject: [PATCH 02/33] clean up whitespace, indentation, isolate all cauchystat-related code, remove extraneous examples --- examples/cauchystat/Al_shear_PR/lammps.in | 69 - examples/cauchystat/NiAl_cool/input.dat | 6009 ----------------- examples/cauchystat/NiAl_cool/lammps.in | 45 - .../cauchystat/NiAl_slow_stretch_CS/input.dat | 6009 ----------------- .../cauchystat/NiAl_slow_stretch_CS/lammps.in | 45 - .../cauchystat/NiAl_slow_stretch_PR/input.dat | 6009 ----------------- .../cauchystat/NiAl_slow_stretch_PR/lammps.in | 45 - examples/cauchystat/NiAl_stretch/input.dat | 6009 ----------------- examples/cauchystat/NiAl_stretch/lammps.in | 48 - examples/cauchystat/README | 42 +- .../cauchystat/{Al_shear_CS => }/lammps.in | 8 +- src/fix_nh.cpp | 622 +- src/fix_nh.h | 16 +- 13 files changed, 323 insertions(+), 24653 deletions(-) delete mode 100644 examples/cauchystat/Al_shear_PR/lammps.in delete mode 100644 examples/cauchystat/NiAl_cool/input.dat delete mode 100644 examples/cauchystat/NiAl_cool/lammps.in delete mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/input.dat delete mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/lammps.in delete mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/input.dat delete mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/lammps.in delete mode 100644 examples/cauchystat/NiAl_stretch/input.dat delete mode 100644 examples/cauchystat/NiAl_stretch/lammps.in rename examples/cauchystat/{Al_shear_CS => }/lammps.in (87%) diff --git a/examples/cauchystat/Al_shear_PR/lammps.in b/examples/cauchystat/Al_shear_PR/lammps.in deleted file mode 100644 index b79d18853b..0000000000 --- a/examples/cauchystat/Al_shear_PR/lammps.in +++ /dev/null @@ -1,69 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p - -# Defining lattice and creating simulation -# box with atoms inside -lattice fcc 4.05 -region simbox prism 0 5 0 5 0 5 0 0 0 units lattice -create_box 2 simbox -create_atoms 2 box - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - - -thermo 100 -thermo_style custom step temp pxx pyy pzz pxy pxz pyz -compute cna all cna/atom 2.8 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable px equal pxx -variable py equal pyy -variable pz equal pzz -variable sxy equal pxy -variable sxz equal pxz -variable syz equal pyz -variable t equal temp - -fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt - -variable lx equal lx -variable ly equal ly -variable lz equal ly -variable xy equal xy -variable xz equal xz -variable yz equal yz - -fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt - -velocity all create 1200 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none - -run 10000 diff --git a/examples/cauchystat/NiAl_cool/input.dat b/examples/cauchystat/NiAl_cool/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_cool/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 0.143509 -52 1 9.864584 8.16224 1.516273 -53 1 0.029687 7.997328 3.090548 -54 1 0.158584 7.813035 5.663186 -55 1 6.149844 9.939956 0.040852 -56 1 1.871208 1.766851 8.960428 -57 2 2.233107 3.807827 10.095989 -58 1 1.960237 1.933156 11.733738 -59 1 2.028536 4.090031 13.399625 -60 2 0.096818 1.982978 13.367683 -61 1 1.962538 5.967991 8.575587 -62 2 1.779869 8.006286 9.997749 -63 1 2.261369 6.075808 11.262585 -64 1 1.878689 7.795749 12.973992 -65 1 8.066595 6.091936 7.32151 -66 2 6.004471 8.10958 7.337536 -67 2 3.807826 9.773306 13.107995 -68 2 3.628292 2.338356 7.627483 -69 1 4.142245 4.127148 8.640624 -70 2 4.430475 5.841591 10.077295 -71 1 3.968136 4.281892 11.552649 -72 2 3.926926 6.059939 13.034315 -73 1 4.163584 8.009554 8.875445 -74 1 3.841536 8.095992 11.564038 -75 1 1.972543 4.098752 7.26509 -76 1 9.833961 8.179066 10.053046 -77 1 3.959427 0.070701 8.628349 -78 1 4.000206 1.99734 10.467815 -79 1 0.175393 5.813256 10.208259 -80 2 3.991668 2.115114 12.987731 -81 2 8.056411 2.098025 12.865242 -82 1 5.64748 2.156225 8.497216 -83 2 6.159432 4.014865 10.196613 -84 1 6.214032 2.165249 11.651601 -85 1 5.856347 3.961477 13.023239 -86 1 7.948437 0.352004 11.304002 -87 2 0.129981 2.04383 7.39824 -88 1 6.181909 5.856377 8.431434 -89 1 5.991539 7.847191 10.091845 -90 1 5.975418 5.816241 11.895283 -91 1 5.86549 8.043369 13.028812 -92 2 4.166236 6.085137 7.231975 -93 1 0.439458 3.829864 11.550798 -94 2 0.21596 5.973334 12.667734 -95 1 10.017517 5.823156 11.545694 -96 1 8.076092 4.274718 8.540188 -97 2 7.924969 6.011881 10.326107 -98 1 8.12022 3.959556 11.608595 -99 1 8.110671 6.08702 13.353502 -100 1 8.135035 2.224763 9.76071 -101 1 8.056404 8.04948 8.608732 -102 1 7.867682 7.986347 11.444105 -103 1 0.057722 3.824193 8.62711 -104 1 9.981584 4.247366 7.362993 -105 2 4.013801 9.873296 9.982524 -106 1 2.329565 8.116478 7.435377 -107 2 5.950495 0.34488 9.79838 -108 1 4.334027 0.076447 11.746114 -109 2 7.945804 9.995075 13.009688 -110 1 2.027284 10.048274 11.752786 -111 2 7.985809 2.177851 7.348854 -112 2 0.227187 9.715111 13.080145 -113 1 4.369771 0.043973 14.298992 -114 1 9.913252 6.303629 8.785055 -115 1 7.984689 3.996322 14.285297 -116 1 6.286022 9.901661 11.434457 -117 2 9.978329 0.129998 10.093528 -118 2 9.898021 7.994926 13.146433 -119 1 2.438629 0.033347 18.603552 -120 2 2.19485 3.927092 15.921048 -121 1 2.266036 2.0106 17.298124 -122 2 2.190625 4.002775 18.808528 -123 1 2.529808 1.858131 19.802924 -124 1 2.121536 8.100548 15.903723 -125 1 1.999174 5.945764 17.409821 -126 2 2.399752 8.317077 18.513998 -127 1 2.085018 6.322971 20.123548 -128 1 0.132331 7.834943 14.417244 -129 2 0.191888 2.055829 18.456008 -130 1 8.035826 8.278124 14.487514 -131 2 3.964165 5.965398 16.034244 -132 1 3.977251 4.106829 17.287135 -133 1 4.083409 6.186923 18.749777 -134 1 4.118697 4.16167 19.924445 -135 2 0.168486 10.031098 15.738364 -136 1 9.834776 5.750065 20.057158 -137 1 4.513739 7.925063 17.284367 -138 1 0.224638 6.311966 18.562 -139 1 4.05173 8.065927 20.327367 -140 1 4.020498 7.877514 14.44079 -141 1 4.143142 1.813412 15.801004 -142 1 2.214548 1.829361 14.565296 -143 2 4.407757 2.318175 18.721975 -144 2 6.016403 3.935276 15.745347 -145 1 6.343375 1.849436 17.205365 -146 2 6.615021 3.988745 18.735217 -147 1 6.455591 1.950789 20.137809 -148 1 6.179932 9.794709 17.21643 -149 2 6.237707 7.849925 15.743301 -150 1 6.151976 5.985244 17.227932 -151 2 6.178229 7.773511 18.829625 -152 1 6.147011 5.845856 20.064817 -153 2 4.124664 9.743815 15.83873 -154 1 8.065185 1.771116 18.726928 -155 1 6.149514 1.938847 14.518073 -156 2 8.136444 6.024316 15.560218 -157 1 8.139342 3.949043 16.901849 -158 1 8.143554 6.219717 18.549219 -159 1 8.181775 3.5232 20.518875 -160 1 1.876074 6.12577 14.691379 -161 2 9.729818 3.920007 18.490075 -162 1 8.23825 8.027751 17.068995 -163 1 4.103417 9.893021 18.750211 -164 1 8.095744 7.73466 20.44646 -165 2 8.348453 1.630886 15.803105 -166 1 0.114526 2.216943 15.877394 -167 2 4.178332 6.016772 21.363439 -168 1 1.899673 9.855866 20.182773 -169 1 0.06894 8.212942 17.306197 -170 1 5.88851 5.844373 14.487209 -171 1 0.059742 4.374953 14.646907 -172 1 3.878323 4.145978 14.489788 -173 2 4.294142 2.069501 21.441214 -174 1 8.064234 9.497999 18.769847 -175 1 0.054546 7.976599 20.116681 -176 1 8.525044 0.101361 14.328798 -177 2 9.906967 7.812697 18.799053 -178 1 2.121141 3.832231 21.274441 -179 2 0.246791 1.874452 21.452019 -180 1 0.500726 0.008693 17.033685 -181 1 6.032205 3.972779 21.459867 -182 1 6.228607 9.827219 20.293439 -183 1 1.999764 9.905509 14.422608 -184 2 0.044761 6.18458 27.221929 -185 1 2.164891 1.954699 22.914632 -186 1 2.035794 3.798225 24.476506 -187 1 2.328794 2.047568 26.040855 -188 2 1.965861 4.051758 27.120895 -189 1 0.39788 0.200226 23.107141 -190 1 2.011846 6.031691 22.819617 -191 2 1.784066 7.880599 24.253767 -192 1 1.950682 5.925284 25.629958 -193 1 2.108877 7.833186 26.877206 -194 2 1.9192 8.201599 21.667898 -195 1 1.939171 2.209822 28.547 -196 1 0.09557 5.722002 24.118636 -197 1 0.059192 4.031101 25.673341 -198 1 4.156274 3.971969 23.108429 -199 2 3.825507 5.899235 24.328013 -200 1 3.962602 4.17038 25.711458 -201 2 4.032842 6.194348 27.234817 -202 2 8.150839 1.460228 21.735164 -203 1 3.925207 7.821015 23.037858 -204 1 6.069434 7.849806 21.58918 -205 1 4.081687 8.179044 25.728661 -206 1 2.137517 -0.00179 27.361868 -207 1 8.039753 0.124328 26.068543 -208 2 4.114742 2.131087 24.2305 -209 1 3.99908 4.281021 28.716402 -210 2 4.144388 2.150469 27.49599 -211 1 6.148998 1.905923 22.975359 -212 2 6.074117 3.917472 24.352374 -213 1 6.069578 2.074776 25.719405 -214 1 6.002174 3.93371 27.186956 -215 1 0.192839 0.413941 26.157945 -216 1 6.145721 5.660607 23.004422 -217 2 6.18359 8.088504 24.428869 -218 1 6.000198 5.825479 25.71821 -219 1 6.173333 7.895994 27.094366 -220 1 3.765773 8.320714 28.630547 -221 2 0.032589 9.821813 27.080523 -222 2 4.122723 9.91071 21.592517 -223 2 8.048219 2.189184 27.563754 -224 1 8.05413 3.580001 22.926534 -225 1 8.342736 5.763964 24.213119 -226 1 8.211594 4.017763 25.861054 -227 2 8.184076 5.933488 27.242654 -228 1 8.118291 7.605214 22.802609 -229 1 8.324479 7.783863 25.586707 -230 1 0.016695 3.877657 22.732209 -231 2 8.078514 1.732391 24.510591 -232 1 1.840212 9.799991 28.612751 -233 1 8.133488 9.896767 24.464749 -234 2 0.259027 2.202193 24.255994 -235 1 0.314216 4.172421 28.718513 -236 1 9.938719 0.110931 27.366007 -237 2 7.9826 5.671003 21.68818 -238 2 8.501796 9.719738 21.94795 -239 1 9.867172 1.961233 25.98457 -240 2 0.147317 6.141791 21.547334 -241 1 5.959987 9.88575 28.446264 -242 1 2.08124 9.932871 25.652862 -243 1 6.215991 9.875565 22.814788 -244 2 9.884 7.985376 27.46384 -245 1 2.053337 6.324696 28.651576 -246 1 6.049775 1.929788 28.696521 -247 2 0.06014 2.237289 27.488449 -248 1 3.934882 0.178228 25.967545 -249 1 9.840405 6.042091 28.967975 -250 2 2.173984 4.036239 30.18994 -251 1 2.138694 1.819959 31.295867 -252 1 1.8032 4.150642 32.867061 -253 1 2.047457 2.163034 34.573733 -254 1 9.757157 5.856956 31.585972 -255 2 1.984761 8.057482 30.442659 -256 1 1.902189 6.299208 31.518263 -257 1 2.00465 7.876566 33.246864 -258 1 2.092474 5.940699 34.381242 -259 1 9.849722 7.582239 35.867784 -260 1 5.975592 5.892618 28.820784 -261 1 7.881925 4.231188 28.715136 -262 2 3.96919 6.108456 30.036646 -263 1 4.304991 4.019067 31.58604 -264 2 3.874978 6.090045 33.013177 -265 1 3.883657 4.012262 34.047762 -266 2 7.971177 9.618775 30.35461 -267 1 4.038509 7.895079 31.563612 -268 2 9.882866 8.060992 32.88089 -269 1 3.852553 7.973326 34.658588 -270 2 8.029513 1.689238 30.31777 -271 1 4.163056 1.923283 30.299358 -272 2 0.30731 9.900525 33.238415 -273 2 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0.193149 4.044633 40.128658 -360 1 0.208035 7.768173 42.967627 -361 1 9.743918 7.677695 41.398408 -362 1 4.262636 0.235264 37.428049 -363 1 8.043101 8.089437 43.017835 -364 1 10.040909 5.794271 40.133159 -365 1 4.408416 0.116462 40.438985 -366 1 4.023578 4.299548 42.858497 -367 1 5.738192 6.080328 42.916263 -368 2 0.095082 9.809621 39.101012 -369 2 2.214579 0.240932 36.189444 -370 1 5.84047 3.923468 36.042476 -371 1 0.100734 0.195132 37.583149 -372 1 9.981436 1.84605 40.456977 -373 2 0.100733 6.115963 38.581553 -374 1 6.330599 0.057798 41.9442 -375 1 2.035748 9.928114 40.400686 -376 2 2.028957 12.029791 4.343529 -377 2 1.832717 12.0538 1.526233 -378 1 2.470958 13.791291 2.764359 -379 1 2.300685 15.961461 4.291057 -380 1 2.060136 13.885327 5.519295 -381 1 5.834238 10.070177 2.927694 -382 2 1.886408 16.065865 1.66092 -383 1 2.119671 18.096749 3.047313 -384 1 2.163548 18.168685 5.762644 -385 1 10.050827 19.899402 1.574428 -386 1 9.948295 15.901995 1.529421 -387 1 0.210418 11.651505 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1.962857 26.015373 37.239011 -1819 1 1.855742 27.865871 38.783671 -1820 1 1.946136 26.114415 40.445845 -1821 2 1.342698 28.356759 41.677946 -1822 1 3.866247 20.162337 40.622125 -1823 2 3.812973 22.128926 36.114766 -1824 2 3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 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-5629 1 32.168293 24.104265 42.975893 -5630 1 35.411443 29.813844 38.643913 -5631 2 37.976528 20.120682 38.533653 -5632 1 39.779362 30.230874 4.652211 -5633 1 29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_cool/lammps.in b/examples/cauchystat/NiAl_cool/lammps.in deleted file mode 100644 index 4aa5d327a9..0000000000 --- a/examples/cauchystat/NiAl_cool/lammps.in +++ /dev/null @@ -1,45 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 2400.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 1200.0 1200.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 1200.0 300.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 yes - -run 100000 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/input.dat b/examples/cauchystat/NiAl_slow_stretch_CS/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_CS/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 0.143509 -52 1 9.864584 8.16224 1.516273 -53 1 0.029687 7.997328 3.090548 -54 1 0.158584 7.813035 5.663186 -55 1 6.149844 9.939956 0.040852 -56 1 1.871208 1.766851 8.960428 -57 2 2.233107 3.807827 10.095989 -58 1 1.960237 1.933156 11.733738 -59 1 2.028536 4.090031 13.399625 -60 2 0.096818 1.982978 13.367683 -61 1 1.962538 5.967991 8.575587 -62 2 1.779869 8.006286 9.997749 -63 1 2.261369 6.075808 11.262585 -64 1 1.878689 7.795749 12.973992 -65 1 8.066595 6.091936 7.32151 -66 2 6.004471 8.10958 7.337536 -67 2 3.807826 9.773306 13.107995 -68 2 3.628292 2.338356 7.627483 -69 1 4.142245 4.127148 8.640624 -70 2 4.430475 5.841591 10.077295 -71 1 3.968136 4.281892 11.552649 -72 2 3.926926 6.059939 13.034315 -73 1 4.163584 8.009554 8.875445 -74 1 3.841536 8.095992 11.564038 -75 1 1.972543 4.098752 7.26509 -76 1 9.833961 8.179066 10.053046 -77 1 3.959427 0.070701 8.628349 -78 1 4.000206 1.99734 10.467815 -79 1 0.175393 5.813256 10.208259 -80 2 3.991668 2.115114 12.987731 -81 2 8.056411 2.098025 12.865242 -82 1 5.64748 2.156225 8.497216 -83 2 6.159432 4.014865 10.196613 -84 1 6.214032 2.165249 11.651601 -85 1 5.856347 3.961477 13.023239 -86 1 7.948437 0.352004 11.304002 -87 2 0.129981 2.04383 7.39824 -88 1 6.181909 5.856377 8.431434 -89 1 5.991539 7.847191 10.091845 -90 1 5.975418 5.816241 11.895283 -91 1 5.86549 8.043369 13.028812 -92 2 4.166236 6.085137 7.231975 -93 1 0.439458 3.829864 11.550798 -94 2 0.21596 5.973334 12.667734 -95 1 10.017517 5.823156 11.545694 -96 1 8.076092 4.274718 8.540188 -97 2 7.924969 6.011881 10.326107 -98 1 8.12022 3.959556 11.608595 -99 1 8.110671 6.08702 13.353502 -100 1 8.135035 2.224763 9.76071 -101 1 8.056404 8.04948 8.608732 -102 1 7.867682 7.986347 11.444105 -103 1 0.057722 3.824193 8.62711 -104 1 9.981584 4.247366 7.362993 -105 2 4.013801 9.873296 9.982524 -106 1 2.329565 8.116478 7.435377 -107 2 5.950495 0.34488 9.79838 -108 1 4.334027 0.076447 11.746114 -109 2 7.945804 9.995075 13.009688 -110 1 2.027284 10.048274 11.752786 -111 2 7.985809 2.177851 7.348854 -112 2 0.227187 9.715111 13.080145 -113 1 4.369771 0.043973 14.298992 -114 1 9.913252 6.303629 8.785055 -115 1 7.984689 3.996322 14.285297 -116 1 6.286022 9.901661 11.434457 -117 2 9.978329 0.129998 10.093528 -118 2 9.898021 7.994926 13.146433 -119 1 2.438629 0.033347 18.603552 -120 2 2.19485 3.927092 15.921048 -121 1 2.266036 2.0106 17.298124 -122 2 2.190625 4.002775 18.808528 -123 1 2.529808 1.858131 19.802924 -124 1 2.121536 8.100548 15.903723 -125 1 1.999174 5.945764 17.409821 -126 2 2.399752 8.317077 18.513998 -127 1 2.085018 6.322971 20.123548 -128 1 0.132331 7.834943 14.417244 -129 2 0.191888 2.055829 18.456008 -130 1 8.035826 8.278124 14.487514 -131 2 3.964165 5.965398 16.034244 -132 1 3.977251 4.106829 17.287135 -133 1 4.083409 6.186923 18.749777 -134 1 4.118697 4.16167 19.924445 -135 2 0.168486 10.031098 15.738364 -136 1 9.834776 5.750065 20.057158 -137 1 4.513739 7.925063 17.284367 -138 1 0.224638 6.311966 18.562 -139 1 4.05173 8.065927 20.327367 -140 1 4.020498 7.877514 14.44079 -141 1 4.143142 1.813412 15.801004 -142 1 2.214548 1.829361 14.565296 -143 2 4.407757 2.318175 18.721975 -144 2 6.016403 3.935276 15.745347 -145 1 6.343375 1.849436 17.205365 -146 2 6.615021 3.988745 18.735217 -147 1 6.455591 1.950789 20.137809 -148 1 6.179932 9.794709 17.21643 -149 2 6.237707 7.849925 15.743301 -150 1 6.151976 5.985244 17.227932 -151 2 6.178229 7.773511 18.829625 -152 1 6.147011 5.845856 20.064817 -153 2 4.124664 9.743815 15.83873 -154 1 8.065185 1.771116 18.726928 -155 1 6.149514 1.938847 14.518073 -156 2 8.136444 6.024316 15.560218 -157 1 8.139342 3.949043 16.901849 -158 1 8.143554 6.219717 18.549219 -159 1 8.181775 3.5232 20.518875 -160 1 1.876074 6.12577 14.691379 -161 2 9.729818 3.920007 18.490075 -162 1 8.23825 8.027751 17.068995 -163 1 4.103417 9.893021 18.750211 -164 1 8.095744 7.73466 20.44646 -165 2 8.348453 1.630886 15.803105 -166 1 0.114526 2.216943 15.877394 -167 2 4.178332 6.016772 21.363439 -168 1 1.899673 9.855866 20.182773 -169 1 0.06894 8.212942 17.306197 -170 1 5.88851 5.844373 14.487209 -171 1 0.059742 4.374953 14.646907 -172 1 3.878323 4.145978 14.489788 -173 2 4.294142 2.069501 21.441214 -174 1 8.064234 9.497999 18.769847 -175 1 0.054546 7.976599 20.116681 -176 1 8.525044 0.101361 14.328798 -177 2 9.906967 7.812697 18.799053 -178 1 2.121141 3.832231 21.274441 -179 2 0.246791 1.874452 21.452019 -180 1 0.500726 0.008693 17.033685 -181 1 6.032205 3.972779 21.459867 -182 1 6.228607 9.827219 20.293439 -183 1 1.999764 9.905509 14.422608 -184 2 0.044761 6.18458 27.221929 -185 1 2.164891 1.954699 22.914632 -186 1 2.035794 3.798225 24.476506 -187 1 2.328794 2.047568 26.040855 -188 2 1.965861 4.051758 27.120895 -189 1 0.39788 0.200226 23.107141 -190 1 2.011846 6.031691 22.819617 -191 2 1.784066 7.880599 24.253767 -192 1 1.950682 5.925284 25.629958 -193 1 2.108877 7.833186 26.877206 -194 2 1.9192 8.201599 21.667898 -195 1 1.939171 2.209822 28.547 -196 1 0.09557 5.722002 24.118636 -197 1 0.059192 4.031101 25.673341 -198 1 4.156274 3.971969 23.108429 -199 2 3.825507 5.899235 24.328013 -200 1 3.962602 4.17038 25.711458 -201 2 4.032842 6.194348 27.234817 -202 2 8.150839 1.460228 21.735164 -203 1 3.925207 7.821015 23.037858 -204 1 6.069434 7.849806 21.58918 -205 1 4.081687 8.179044 25.728661 -206 1 2.137517 -0.00179 27.361868 -207 1 8.039753 0.124328 26.068543 -208 2 4.114742 2.131087 24.2305 -209 1 3.99908 4.281021 28.716402 -210 2 4.144388 2.150469 27.49599 -211 1 6.148998 1.905923 22.975359 -212 2 6.074117 3.917472 24.352374 -213 1 6.069578 2.074776 25.719405 -214 1 6.002174 3.93371 27.186956 -215 1 0.192839 0.413941 26.157945 -216 1 6.145721 5.660607 23.004422 -217 2 6.18359 8.088504 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8.515126 26.113194 32.84505 -1794 1 7.87091 24.018792 34.546662 -1795 1 5.909818 25.850381 28.937903 -1796 1 1.855525 29.676343 34.402837 -1797 2 1.806439 20.090666 33.039472 -1798 1 7.815372 27.873969 28.973443 -1799 1 -0.02518 25.867262 33.08217 -1800 1 3.939606 30.030686 30.487508 -1801 2 9.865144 23.649709 33.392389 -1802 2 5.779526 24.002128 35.664124 -1803 1 4.247465 25.982549 35.80953 -1804 1 0.012022 24.158979 31.494615 -1805 1 5.845287 29.969937 34.69315 -1806 2 8.436976 26.046465 35.817561 -1807 1 7.795622 29.898607 30.128644 -1808 2 7.768617 22.215251 35.856895 -1809 2 7.93569 29.886699 33.196602 -1810 1 9.883607 29.838353 28.975335 -1811 1 1.946835 22.280384 43.066776 -1812 1 1.809398 21.863784 37.34337 -1813 1 1.976036 23.841911 38.755625 -1814 1 1.767727 21.824198 40.56452 -1815 2 2.083742 24.029053 41.450421 -1816 1 7.673731 20.199299 40.455877 -1817 1 3.883739 20.063979 37.43537 -1818 1 1.962857 26.015373 37.239011 -1819 1 1.855742 27.865871 38.783671 -1820 1 1.946136 26.114415 40.445845 -1821 2 1.342698 28.356759 41.677946 -1822 1 3.866247 20.162337 40.622125 -1823 2 3.812973 22.128926 36.114766 -1824 2 3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 33.832167 20.618167 -2038 1 6.042072 33.77268 14.335557 -2039 1 6.090957 37.771252 17.365844 -2040 1 9.965189 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29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in b/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in deleted file mode 100644 index e90bd9f3a9..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in +++ /dev/null @@ -1,45 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 1000.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none cauchystat 0.001 yes - -run 350000 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/input.dat b/examples/cauchystat/NiAl_slow_stretch_PR/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_PR/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 0.143509 -52 1 9.864584 8.16224 1.516273 -53 1 0.029687 7.997328 3.090548 -54 1 0.158584 7.813035 5.663186 -55 1 6.149844 9.939956 0.040852 -56 1 1.871208 1.766851 8.960428 -57 2 2.233107 3.807827 10.095989 -58 1 1.960237 1.933156 11.733738 -59 1 2.028536 4.090031 13.399625 -60 2 0.096818 1.982978 13.367683 -61 1 1.962538 5.967991 8.575587 -62 2 1.779869 8.006286 9.997749 -63 1 2.261369 6.075808 11.262585 -64 1 1.878689 7.795749 12.973992 -65 1 8.066595 6.091936 7.32151 -66 2 6.004471 8.10958 7.337536 -67 2 3.807826 9.773306 13.107995 -68 2 3.628292 2.338356 7.627483 -69 1 4.142245 4.127148 8.640624 -70 2 4.430475 5.841591 10.077295 -71 1 3.968136 4.281892 11.552649 -72 2 3.926926 6.059939 13.034315 -73 1 4.163584 8.009554 8.875445 -74 1 3.841536 8.095992 11.564038 -75 1 1.972543 4.098752 7.26509 -76 1 9.833961 8.179066 10.053046 -77 1 3.959427 0.070701 8.628349 -78 1 4.000206 1.99734 10.467815 -79 1 0.175393 5.813256 10.208259 -80 2 3.991668 2.115114 12.987731 -81 2 8.056411 2.098025 12.865242 -82 1 5.64748 2.156225 8.497216 -83 2 6.159432 4.014865 10.196613 -84 1 6.214032 2.165249 11.651601 -85 1 5.856347 3.961477 13.023239 -86 1 7.948437 0.352004 11.304002 -87 2 0.129981 2.04383 7.39824 -88 1 6.181909 5.856377 8.431434 -89 1 5.991539 7.847191 10.091845 -90 1 5.975418 5.816241 11.895283 -91 1 5.86549 8.043369 13.028812 -92 2 4.166236 6.085137 7.231975 -93 1 0.439458 3.829864 11.550798 -94 2 0.21596 5.973334 12.667734 -95 1 10.017517 5.823156 11.545694 -96 1 8.076092 4.274718 8.540188 -97 2 7.924969 6.011881 10.326107 -98 1 8.12022 3.959556 11.608595 -99 1 8.110671 6.08702 13.353502 -100 1 8.135035 2.224763 9.76071 -101 1 8.056404 8.04948 8.608732 -102 1 7.867682 7.986347 11.444105 -103 1 0.057722 3.824193 8.62711 -104 1 9.981584 4.247366 7.362993 -105 2 4.013801 9.873296 9.982524 -106 1 2.329565 8.116478 7.435377 -107 2 5.950495 0.34488 9.79838 -108 1 4.334027 0.076447 11.746114 -109 2 7.945804 9.995075 13.009688 -110 1 2.027284 10.048274 11.752786 -111 2 7.985809 2.177851 7.348854 -112 2 0.227187 9.715111 13.080145 -113 1 4.369771 0.043973 14.298992 -114 1 9.913252 6.303629 8.785055 -115 1 7.984689 3.996322 14.285297 -116 1 6.286022 9.901661 11.434457 -117 2 9.978329 0.129998 10.093528 -118 2 9.898021 7.994926 13.146433 -119 1 2.438629 0.033347 18.603552 -120 2 2.19485 3.927092 15.921048 -121 1 2.266036 2.0106 17.298124 -122 2 2.190625 4.002775 18.808528 -123 1 2.529808 1.858131 19.802924 -124 1 2.121536 8.100548 15.903723 -125 1 1.999174 5.945764 17.409821 -126 2 2.399752 8.317077 18.513998 -127 1 2.085018 6.322971 20.123548 -128 1 0.132331 7.834943 14.417244 -129 2 0.191888 2.055829 18.456008 -130 1 8.035826 8.278124 14.487514 -131 2 3.964165 5.965398 16.034244 -132 1 3.977251 4.106829 17.287135 -133 1 4.083409 6.186923 18.749777 -134 1 4.118697 4.16167 19.924445 -135 2 0.168486 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9.972938 20.0169 27.489172 -1716 1 5.703997 25.711756 23.09432 -1717 2 6.280153 27.688392 24.474129 -1718 1 5.849202 25.758661 25.982363 -1719 2 5.933837 27.749401 27.395382 -1720 1 3.845896 20.13447 26.326059 -1721 1 1.926669 29.939905 28.626722 -1722 1 7.922929 22.1633 24.335514 -1723 2 8.344669 22.25109 27.215609 -1724 2 8.071558 26.117467 21.751054 -1725 1 7.968057 24.030988 22.727487 -1726 1 7.880729 25.822015 24.453191 -1727 1 7.761149 24.101212 25.874457 -1728 2 8.001074 25.678691 27.331612 -1729 1 8.199395 27.998508 23.147257 -1730 1 7.958944 27.762717 25.92964 -1731 2 6.105711 19.923887 27.319612 -1732 2 8.311788 29.835697 27.460372 -1733 1 0.010508 25.892668 24.309353 -1734 1 8.223805 20.060932 22.851601 -1735 1 8.056356 20.284564 28.761815 -1736 1 9.690116 27.803495 27.615456 -1737 1 9.827582 22.075609 22.638185 -1738 1 0.04681 27.870388 25.583825 -1739 2 1.854514 20.151336 27.561133 -1740 1 8.263011 20.002518 25.592661 -1741 1 4.010108 28.120308 28.682348 -1742 1 4.038857 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31.838347 -1770 2 9.854146 28.058626 30.296512 -1771 1 3.779252 28.116412 34.495303 -1772 1 9.896008 23.604726 30.76787 -1773 1 5.834675 29.939037 28.667512 -1774 2 5.776089 24.020213 30.371621 -1775 1 5.904354 22.03533 31.674341 -1776 2 5.555846 24.041033 33.033625 -1777 1 5.320865 21.956109 34.328935 -1778 1 4.014827 24.047016 29.023606 -1779 1 8.135704 24.045338 28.967134 -1780 2 5.838501 28.161605 30.300142 -1781 1 6.028928 25.762962 31.778482 -1782 2 5.949245 27.840682 33.103347 -1783 1 6.362363 25.902461 34.39925 -1784 1 7.81058 20.070316 34.587706 -1785 2 9.903459 27.99613 33.001775 -1786 1 0.232461 28.190603 28.813738 -1787 2 8.234656 21.917561 30.419501 -1788 2 7.904954 21.779034 32.964622 -1789 1 7.852524 27.919044 34.569765 -1790 1 7.595396 28.048353 31.625959 -1791 2 7.925112 25.887627 30.394049 -1792 1 7.728644 23.97055 31.916084 -1793 1 8.515126 26.113194 32.84505 -1794 1 7.87091 24.018792 34.546662 -1795 1 5.909818 25.850381 28.937903 -1796 1 1.855525 29.676343 34.402837 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3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 33.832167 20.618167 -2038 1 6.042072 33.77268 14.335557 -2039 1 6.090957 37.771252 17.365844 -2040 1 9.965189 29.988789 20.309186 -2041 1 6.076905 37.611337 20.045471 -2042 1 5.896032 30.00014 17.243068 -2043 1 8.07936 33.904732 15.859046 -2044 1 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31.7757 20.059463 34.518741 -5504 2 31.689207 21.887308 32.975541 -5505 2 39.805981 25.795509 35.838343 -5506 1 37.74723 21.903725 28.960526 -5507 1 31.979939 26.07293 30.17699 -5508 1 32.004898 23.95945 31.44988 -5509 2 31.974772 25.933622 32.803723 -5510 1 32.040506 24.042768 34.357335 -5511 1 37.739832 27.907443 30.245666 -5512 1 32.044626 28.118447 31.454017 -5513 1 31.654444 28.014414 34.509235 -5514 1 34.138301 27.997212 35.896313 -5515 1 31.889366 20.004044 28.761331 -5516 1 39.835262 22.07408 33.089516 -5517 2 34.007603 23.908774 30.342078 -5518 1 33.740263 21.868589 31.78797 -5519 1 33.991626 24.018147 32.935314 -5520 1 33.671435 22.23316 34.4639 -5521 1 37.963203 26.127816 33.948218 -5522 2 35.671548 29.887379 30.006429 -5523 1 33.829651 28.102906 29.943869 -5524 1 33.787523 26.067977 31.577331 -5525 2 33.715682 28.130095 33.162643 -5526 1 33.802101 26.210103 34.202265 -5527 1 37.730482 22.197376 34.403749 -5528 1 35.831101 21.95767 30.135533 -5529 2 37.999963 23.981171 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37.808939 25.88862 28.786806 -5557 2 37.605151 20.062234 30.298688 -5558 1 39.683146 24.074149 28.774708 -5559 2 39.707573 22.163726 35.729637 -5560 2 35.837795 29.959675 33.198016 -5561 1 37.531197 29.956826 31.453986 -5562 2 39.738624 29.728913 38.753431 -5563 1 30.041991 21.54866 43.088993 -5564 1 30.04925 20.092756 36.030677 -5565 1 30.104198 22.099525 40.482417 -5566 2 32.166095 22.126699 39.089437 -5567 1 31.30678 29.835939 38.614314 -5568 2 32.154498 22.033941 41.947583 -5569 2 31.750661 22.180652 36.030577 -5570 1 32.223184 23.946743 37.571147 -5571 2 31.857028 25.930615 38.61725 -5572 1 31.807569 24.008036 40.432686 -5573 1 31.912421 25.941854 41.820678 -5574 1 31.963997 27.922257 37.038409 -5575 1 31.654875 27.878145 40.187242 -5576 1 35.955999 28.067776 42.957294 -5577 2 34.231791 20.028899 42.029044 -5578 1 33.922224 22.241081 37.17316 -5579 2 34.125087 24.143446 39.010304 -5580 1 33.997499 22.06184 40.374786 -5581 1 34.225665 24.069461 41.736873 -5582 1 33.932104 25.893531 37.519827 -5583 2 33.77329 27.943689 38.48262 -5584 1 33.713028 25.960392 40.09306 -5585 2 33.759151 27.899985 41.583325 -5586 2 33.689627 20.140057 36.219908 -5587 2 36.007824 22.144071 36.071922 -5588 2 37.620658 27.864602 38.755932 -5589 1 39.738066 23.868111 40.35193 -5590 1 36.044603 22.198895 38.939329 -5591 1 33.554331 29.877621 40.218971 -5592 2 36.210984 22.124513 41.901686 -5593 2 38.321777 20.14745 42.021594 -5594 1 35.891168 24.174352 37.042395 -5595 1 35.94011 25.975562 38.850673 -5596 1 36.086096 23.949456 40.287057 -5597 2 35.791035 25.814753 41.294699 -5598 1 38.121169 25.85346 40.303076 -5599 1 39.766821 22.077842 41.533013 -5600 1 35.898072 27.608031 37.346086 -5601 1 35.536703 27.971258 40.062924 -5602 1 37.725397 25.89497 37.190171 -5603 2 37.79448 28.357372 41.583156 -5604 1 32.130663 20.179465 40.490265 -5605 1 37.805212 22.189132 37.454434 -5606 2 37.845302 23.980917 38.951707 -5607 1 38.018734 22.01441 40.25018 -5608 1 37.998999 23.83693 41.969539 -5609 1 32.000064 20.176196 37.541736 -5610 2 37.944544 27.863124 35.858277 -5611 1 39.781907 29.831429 35.898085 -5612 2 35.490384 29.962999 41.453455 -5613 1 39.758098 24.039153 37.528235 -5614 2 39.892583 25.906438 41.854944 -5615 1 36.285268 19.999603 40.745261 -5616 2 30.09655 24.022449 41.945798 -5617 2 39.993697 25.996395 38.728838 -5618 1 37.81422 26.290042 42.848087 -5619 2 30.055901 19.935486 38.573149 -5620 1 37.973864 20.290243 36.046389 -5621 1 39.678251 27.704428 37.302745 -5622 2 39.966918 21.895199 38.767152 -5623 1 39.609699 27.894456 40.148854 -5624 1 35.857722 20.273774 37.567161 -5625 2 31.876516 29.975478 41.679184 -5626 2 29.990823 24.134634 38.782012 -5627 1 30.110123 28.422528 35.957979 -5628 1 30.166791 21.94758 37.4415 -5629 1 32.168293 24.104265 42.975893 -5630 1 35.411443 29.813844 38.643913 -5631 2 37.976528 20.120682 38.533653 -5632 1 39.779362 30.230874 4.652211 -5633 1 29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in b/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in deleted file mode 100644 index 93840793b8..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in +++ /dev/null @@ -1,45 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 1000.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none - -dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none - -run 350000 diff --git a/examples/cauchystat/NiAl_stretch/input.dat b/examples/cauchystat/NiAl_stretch/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_stretch/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 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35.664124 -1803 1 4.247465 25.982549 35.80953 -1804 1 0.012022 24.158979 31.494615 -1805 1 5.845287 29.969937 34.69315 -1806 2 8.436976 26.046465 35.817561 -1807 1 7.795622 29.898607 30.128644 -1808 2 7.768617 22.215251 35.856895 -1809 2 7.93569 29.886699 33.196602 -1810 1 9.883607 29.838353 28.975335 -1811 1 1.946835 22.280384 43.066776 -1812 1 1.809398 21.863784 37.34337 -1813 1 1.976036 23.841911 38.755625 -1814 1 1.767727 21.824198 40.56452 -1815 2 2.083742 24.029053 41.450421 -1816 1 7.673731 20.199299 40.455877 -1817 1 3.883739 20.063979 37.43537 -1818 1 1.962857 26.015373 37.239011 -1819 1 1.855742 27.865871 38.783671 -1820 1 1.946136 26.114415 40.445845 -1821 2 1.342698 28.356759 41.677946 -1822 1 3.866247 20.162337 40.622125 -1823 2 3.812973 22.128926 36.114766 -1824 2 3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 33.832167 20.618167 -2038 1 6.042072 33.77268 14.335557 -2039 1 6.090957 37.771252 17.365844 -2040 1 9.965189 29.988789 20.309186 -2041 1 6.076905 37.611337 20.045471 -2042 1 5.896032 30.00014 17.243068 -2043 1 8.07936 33.904732 15.859046 -2044 1 8.054869 32.064974 17.179067 -2045 1 8.005802 33.797373 18.711026 -2046 1 8.057981 31.963545 20.146211 -2047 2 0.309963 38.150861 18.320971 -2048 1 4.115614 39.67221 20.110889 -2049 2 8.081998 38.170352 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30.09655 24.022449 41.945798 -5617 2 39.993697 25.996395 38.728838 -5618 1 37.81422 26.290042 42.848087 -5619 2 30.055901 19.935486 38.573149 -5620 1 37.973864 20.290243 36.046389 -5621 1 39.678251 27.704428 37.302745 -5622 2 39.966918 21.895199 38.767152 -5623 1 39.609699 27.894456 40.148854 -5624 1 35.857722 20.273774 37.567161 -5625 2 31.876516 29.975478 41.679184 -5626 2 29.990823 24.134634 38.782012 -5627 1 30.110123 28.422528 35.957979 -5628 1 30.166791 21.94758 37.4415 -5629 1 32.168293 24.104265 42.975893 -5630 1 35.411443 29.813844 38.643913 -5631 2 37.976528 20.120682 38.533653 -5632 1 39.779362 30.230874 4.652211 -5633 1 29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_stretch/lammps.in b/examples/cauchystat/NiAl_stretch/lammps.in deleted file mode 100644 index 77ba62e783..0000000000 --- a/examples/cauchystat/NiAl_stretch/lammps.in +++ /dev/null @@ -1,48 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 2400.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -#restart 1000 restart.*.test - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -6000.0 0.1 couple none cauchystat 0.001 yes - -run 100000 diff --git a/examples/cauchystat/README b/examples/cauchystat/README index f42ce0cba1..fb6c63bff6 100644 --- a/examples/cauchystat/README +++ b/examples/cauchystat/README @@ -1,42 +1,10 @@ -There are 6 examples in this directory. All are run by executing: +Run this example by executing: % lmp_serial < lammps.in -from the respective home directory. - -Note that these examples use an EAM potential, and therefore must be +Note that this example use an EAM potential, and therefore must be run with a LAMMPS executable built with the MANYBODY package. -Al_shear_PR: Application of a simple shear stress, illustrating that -there is a non-zero direct stress in the equilibrated system due to -the fact that Parinello-Rahman controls the second Piola-Kirchhoff -stress instead of the Cauchy stress. First fix equilibrates the -temperature at zero stress, second fix applies the shear. The third -fix corrects the problem because each new run resets the reference -simulation cell (H0) to the current cell shape. - -Al_shear_CS: Cauchystat example. Same as above, using the Cauchystat -instead of PR control. In this case, the equilibrated stresses are as -prescribed (ie., the set stresses control the Cauchy stress, not Piola -Kirchhoff) - -NiAl_cool: Cauchystat example. First fix equilibrates the system to -uniaxial tension of 2800 bars, 1200K. Second fix cools to 300 K, -causing a phase transformation. Cauchy stress remains at the set -level after the transformation - -NiAl_stretch: Cauchystat example. After a brief equilibration -at 600 K and zero stress, quickly ramp up the applied tensile stress -from 0 to 6000 bars over 100000 time steps. After the phase -transformation, Cauchy stress continues to follow the set value. - -NiAl_slow_stretch_CS: Cauchystat example. After a brief equilibration -at 500 K and zero stress, gradually ramp up the applied tensile stress -from 0 to 14000 bars over 350000 time steps. After the phase -transformation, Cauchy stress continues to follow the set value. - -NiAl_slow_stretch_PR: After a brief equilibration at 500 K and zero -stress, gradually ramp up the applied tensile stress from 0 to 14000 -bars over 350000 time steps. After the phase transformation, Cauchy -stress departs substantially from the set value, because the PR -control is used instead of the Cauchystat. +The first cauchystat fix equilibrates the temperature at zero stress, +the second fix applies a shear stress. Output in avg.txt shows +convergence to correct values. diff --git a/examples/cauchystat/Al_shear_CS/lammps.in b/examples/cauchystat/lammps.in similarity index 87% rename from examples/cauchystat/Al_shear_CS/lammps.in rename to examples/cauchystat/lammps.in index 0feefeb5b2..218bef3308 100644 --- a/examples/cauchystat/Al_shear_CS/lammps.in +++ b/examples/cauchystat/lammps.in @@ -20,7 +20,7 @@ mass 2 26.98154 # Potential, Al fcc crystal pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al +pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al thermo 100 @@ -61,9 +61,3 @@ unfix 1 fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none - -run 10000 diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index c91e07eeac..9cd0987a54 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -347,77 +347,15 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; } else if (strcmp(arg[iarg],"cauchystat") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix npt cauchystat command: wrong number of arguments"); - if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); + if (iarg+3 > narg) error->all(FLERR, + "Illegal fix npt cauchystat command:" + " wrong number of arguments"); + if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) + error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); alpha = force->numeric(FLERR,arg[iarg+1]); restartPK = !strcmp(arg[iarg+2],"yes"); - - - if (comm->me == 0) { - if (screen) { - fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(screen," (this is a continuation fix)\n"); - } - else { - fprintf(screen," (this is NOT a continuation fix)\n"); - } - } - if (logfile) { - fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(logfile," this is a continuation run\n"); - } - else { - fprintf(logfile," this is NOT a continuation run\n"); - } - } - } - - - if(restartPK==1 && restart_stored==0) { - error->all(FLERR,"Illegal cauchystat command. Continuation run must follow a previously equilibrated Cauchystat run"); - } - - if(alpha<=0.0) { - error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); - } - - initRUN = 0; - initPK = 1; - usePK = 0; - - #define H0(row,col) (H0[(row-1)][(col-1)]) - #define invH0(row,col) (invH0[(row-1)][(col-1)]) - - - // initialize H0 to current box shape - - int triclinic = domain->triclinic; - double *h = domain->h; - double *h_inv = domain->h_inv; - double *boxhi = domain->boxhi; - double *boxlo = domain->boxlo; - double yz = domain->yz; - double xz = domain->xz; - double xy = domain->xy; - - - H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; - H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; - H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; - - invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; - invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; - invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; - - myvol0 = abs(MathExtra::det3(H0)); //find reference volume - - #undef H0 - #undef invH0 - + CauchyStat_init(); iarg += 3; - } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -2307,170 +2245,19 @@ void FixNH::compute_press_target() for (int i = 3; i < 6; i++) p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); - // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, they are used in compute_sigma() + // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, // if CauchyStat enabled and pressure->vector computation has been initiated - if( (usePK==0) && (initRUN==1) ) { - - double* h = domain->h; // shape matrix in Voigt notation - double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation - double H[3][3]; - double Hdot[3][3]; - - #define H(row,col) (H[(row-1)][(col-1)]) - #define Hdot(row,col) (Hdot[(row-1)][(col-1)]) - #define F(row,col) (F[(row-1)][(col-1)]) - #define Fi(row,col) (Fi[(row-1)][(col-1)]) - #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) - #define invH0(row,col) (invH0[(row-1)][(col-1)]) - #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) - #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) - #define setPK(row,col) (setPK[(row-1)][(col-1)]) - #define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) - - H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; - H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; - H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; - - for (int i=0;i<6;i++) { - h_rate[i]=(h[i]-h_old[i])/update->dt; - h_old[i]=h[i]; - } - - Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; - Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; - Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; - - if (domain->triclinic) { - H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; - Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; - } - - double F[3][3]={0.0}; - double FT[3][3]={0.0}; - double Fi[3][3]={0.0}; - double Fdot[3][3]={0.0}; - double J,vol; - - MathExtra::times3(H,invH0,F); //find F - MathExtra::times3(Hdot,invH0,Fdot); //find Fdot - - MathExtra::invert3(F,Fi); - J = MathExtra::det3(F); //find J - vol=myvol0*J; // actual volume - - double deltat; - deltat = update->dt; //increment of time step - - // Current pressure on the cell boundaries: - //tensor: 0 1 2 3 4 5 - // x y z xy xz yz - - double *tensor = pressure->vector; - - double cauchy[3][3]; //stress - cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; - cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; - cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; - - if (domain->triclinic) { - cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; - cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; - cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; - } - - // target pressure on the cell boundaries: - //p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - double setcauchy[3][3]; //stress - setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; - setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; - setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; - - if (domain->triclinic) { - setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; - setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; - setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; - } - - //initialize: - if(initPK==1) { - if(restartPK==1) { - setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; - setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; - setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; - }else { - setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); - setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); - setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); - } - - initPK=0; - } - - //cauchystat: - bigint step = update->ntimestep; - - - - - - CauchyStat(step,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,myvol0,deltat,alpha); - - // use currentPK as new target: - //p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - p_target[0]=-setPK(1,1); - p_target[1]=-setPK(2,2); - p_target[2]=-setPK(3,3); - if (pstyle == TRICLINIC) { - p_target[3]=-setPK(2,3); - p_target[4]=-setPK(1,3); - p_target[5]=-setPK(1,2); - } - - p_hydro = 0.0; - for (int i = 0; i < 3; i++) - if (p_flag[i]) { - p_hydro += p_target[i]; - } - p_hydro /= pdim; - - // save information for Cauchystat restart - setPKinit[0] = setcauchy(1,1); - setPKinit[1] = setcauchy(1,2); - setPKinit[2] = setcauchy(1,3); - setPKinit[3] = setcauchy(2,2); - setPKinit[4] = setcauchy(2,3); - setPKinit[5] = setcauchy(3,3); - restart_stored=1; - - #undef H - #undef Hdot - #undef F - #undef Fi - #undef Fdot - #undef invH0 - #undef cauchy - #undef setcauchy - #undef setPK - #undef sigmahat - - } - + if((usePK==0) && (initRUN==1)) CauchyStat(); if(initRUN==0){ - double* h = domain->h; // shape matrix in Voigt notation for (int i=0;i<6;i++) { - h_old[i]=h[i]; + h_old[i]=domain->h[i]; } } - initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall) - // if deviatoric, recompute sigma each time p_target changes + if (deviatoric_flag) compute_sigma(); } @@ -2622,7 +2409,222 @@ double FixNH::memory_usage() } /* ---------------------------------------------------------------------- - CauchyStat + initialize Cauchystat +------------------------------------------------------------------------- */ + +void FixNH::CauchyStat_init() +{ + if (comm->me == 0) { + if (screen) { + fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(screen," (this is a continuation fix)\n"); + } + else { + fprintf(screen," (this is NOT a continuation fix)\n"); + } + } + if (logfile) { + fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } + else { + fprintf(logfile," this is NOT a continuation run\n"); + } + } + } + if(restartPK==1 && restart_stored==0) { + error->all(FLERR,"Illegal cauchystat command. Continuation run" + " must follow a previously equilibrated Cauchystat run"); + } + if(alpha<=0.0) { + error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); + } + + initRUN = 0; + initPK = 1; + usePK = 0; + +#define H0(row,col) (H0[(row-1)][(col-1)]) +#define invH0(row,col) (invH0[(row-1)][(col-1)]) + + // initialize H0 to current box shape + + int triclinic = domain->triclinic; + double *h = domain->h; + double *h_inv = domain->h_inv; + double *boxhi = domain->boxhi; + double *boxlo = domain->boxlo; + double yz = domain->yz; + double xz = domain->xz; + double xy = domain->xy; + + H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; + H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; + H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; + + invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; + invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; + invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; + + CSvol0 = abs(MathExtra::det3(H0)); //find reference volume + +#undef H0 +#undef invH0 +} + + + +/* ---------------------------------------------------------------------- + Cauchystat +------------------------------------------------------------------------- */ + +void FixNH::CauchyStat() +{ + double* h = domain->h; // shape matrix in Voigt notation + double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation + double H[3][3]; + double Hdot[3][3]; + +#define H(row,col) (H[(row-1)][(col-1)]) +#define Hdot(row,col) (Hdot[(row-1)][(col-1)]) +#define F(row,col) (F[(row-1)][(col-1)]) +#define Fi(row,col) (Fi[(row-1)][(col-1)]) +#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) +#define invH0(row,col) (invH0[(row-1)][(col-1)]) +#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) +#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) +#define setPK(row,col) (setPK[(row-1)][(col-1)]) +#define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) + + H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; + H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; + H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; + + for (int i=0;i<6;i++) { + h_rate[i]=(h[i]-h_old[i])/update->dt; + h_old[i]=h[i]; + } + + Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; + Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; + Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; + + if (domain->triclinic) { + H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; + Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; + } + + double F[3][3]={0.0}; + double FT[3][3]={0.0}; + double Fi[3][3]={0.0}; + double Fdot[3][3]={0.0}; + double J,vol; + + MathExtra::times3(H,invH0,F); + MathExtra::times3(Hdot,invH0,Fdot); + MathExtra::invert3(F,Fi); + J = MathExtra::det3(F); + vol=CSvol0*J; + + double deltat; + deltat = update->dt; //increment of time step + + // Current pressure on the cell boundaries: + //tensor: 0 1 2 3 4 5 + // x y z xy xz yz + + double *tensor = pressure->vector; + + double cauchy[3][3]; + cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; + cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; + cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; + + if (domain->triclinic) { + cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; + cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; + cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; + } + + // target pressure on the cell boundaries: + // p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + double setcauchy[3][3]; + setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; + setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; + setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; + + if (domain->triclinic) { + setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; + setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; + setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; + } + + //initialize: + if(initPK==1) { + if(restartPK==1) { + setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; + setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; + setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; + }else { + setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); + setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); + setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); + } + initPK=0; + } + + CauchyStat_Step(update->ntimestep,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); + + // use currentPK as new target: + //p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + p_target[0]=-setPK(1,1); + p_target[1]=-setPK(2,2); + p_target[2]=-setPK(3,3); + if (pstyle == TRICLINIC) { + p_target[3]=-setPK(2,3); + p_target[4]=-setPK(1,3); + p_target[5]=-setPK(1,2); + } + + p_hydro = 0.0; + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + p_hydro += p_target[i]; + } + p_hydro /= pdim; + + // save information for Cauchystat restart + setPKinit[0] = setcauchy(1,1); + setPKinit[1] = setcauchy(1,2); + setPKinit[2] = setcauchy(1,3); + setPKinit[3] = setcauchy(2,2); + setPKinit[4] = setcauchy(2,3); + setPKinit[5] = setcauchy(3,3); + restart_stored=1; + +#undef H +#undef Hdot +#undef F +#undef Fi +#undef Fdot +#undef invH0 +#undef cauchy +#undef setcauchy +#undef setPK +#undef sigmahat + +} + + + +/* ---------------------------------------------------------------------- + CauchyStat_Step Inputs: step : current step number @@ -2632,7 +2634,6 @@ double FixNH::memory_usage() cauchy(3,3) : current cauchy stress tensor setcauchy(3,3) : target cauchy stress tensor alpha : parameter =0.01 - nstat : =1, flag for mod(step,nstat).ne.0 setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy volume : current volume of the periodic box volume0 : initial volume of the periodic box @@ -2641,28 +2642,26 @@ double FixNH::memory_usage() Outputs: setPK(3,3) : PK stress tensor at the next time step -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ -void FixNH::CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) +void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) { - int nstat=1; //macros to go from c to fortran style for arrays: - #define F(row,col) (F[(row-1)][(col-1)]) - #define Fi(row,col) (Fi[(row-1)][(col-1)]) - #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) - #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) - #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) - #define setPK(row,col) (setPK[(row-1)][(col-1)]) - - #define uv(row,col) (uv[(row-1)][(col-1)]) - #define deltastress(row) (deltastress[(row-1)]) - #define fdotvec(row) (fdotvec[(row-1)]) - #define dsdf(row,col) (dsdf[(row-1)][(col-1)]) - #define dsds(row,col) (dsds[(row-1)][(col-1)]) - #define deltaF(row) (deltaF[(row-1)]) - #define deltaPK(row) (deltaPK[(row-1)]) +#define F(row,col) (F[(row-1)][(col-1)]) +#define Fi(row,col) (Fi[(row-1)][(col-1)]) +#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) +#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) +#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) +#define setPK(row,col) (setPK[(row-1)][(col-1)]) +#define uv(row,col) (uv[(row-1)][(col-1)]) +#define deltastress(row) (deltastress[(row-1)]) +#define fdotvec(row) (fdotvec[(row-1)]) +#define dsdf(row,col) (dsdf[(row-1)][(col-1)]) +#define dsds(row,col) (dsds[(row-1)][(col-1)]) +#define deltaF(row) (deltaF[(row-1)]) +#define deltaPK(row) (deltaPK[(row-1)]) //initialize local variables: int i,j,m,n; @@ -2682,80 +2681,73 @@ void FixNH::CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], doubl uv(5,1)=1; uv(5,2)=3; uv(6,1)=1; uv(6,2)=2; - if( (step % nstat) != 0) { - //do nothing! - }else { - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - deltastress(ii)=setcauchy(i,j)-cauchy(i,j); - if(ii>3) deltastress(ii)=deltastress(ii)*2.0; - fdotvec(ii)=Fdot(i,j)*deltat; - } - - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - for(int jj = 1;jj <= 6;jj++) { - m=uv(jj,1); - n=uv(jj,2); - dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); - for(int l = 1;l <= 3;l++) { - for(int k = 1;k <= 3;k++) { - dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)*( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); - }//k - }//l - }//jj - }//ii - - jac=volume/volume0; - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - dsds(ii,jj)=dsds(ii,jj)*jac/4.0; - dsdf(ii,jj)=dsdf(ii,jj)*jac; - }//jj - }//ii - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); // deltaF=matmul(dsdf,fdotvec) in the fortran implementation - }//jj - }//ii - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); // deltaPK=alpha*matmul(dsds,deltastress) + deltaF in the fortran implementation - }//jj - // this line applies alpha to both terms instead of just the delta sigma term. - deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); - // this is the old version - //deltaPK(ii)=deltaPK(ii)+deltaF(ii); - }//ii - - setPK(1,1)=setPK(1,1)+deltaPK(1); //equation (4) in SD-notes.pdf - setPK(2,2)=setPK(2,2)+deltaPK(2); - setPK(3,3)=setPK(3,3)+deltaPK(3); - setPK(2,3)=setPK(2,3)+deltaPK(4); - setPK(3,2)=setPK(3,2)+deltaPK(4); - setPK(1,3)=setPK(1,3)+deltaPK(5); - setPK(3,1)=setPK(3,1)+deltaPK(5); - setPK(1,2)=setPK(1,2)+deltaPK(6); - setPK(2,1)=setPK(2,1)+deltaPK(6); + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + deltastress(ii)=setcauchy(i,j)-cauchy(i,j); + if(ii>3) deltastress(ii)=deltastress(ii)*2.0; + fdotvec(ii)=Fdot(i,j)*deltat; } - //undefine macros: - #undef F - #undef Fi - #undef Fdot - #undef cauchy - #undef setcauchy - #undef setPK - #undef uv - #undef deltastress - #undef fdotvec - #undef dsdf - #undef dsds - #undef deltaF - #undef deltaPK + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + for(int jj = 1;jj <= 6;jj++) { + m=uv(jj,1); + n=uv(jj,2); + dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); + for(int l = 1;l <= 3;l++) { + for(int k = 1;k <= 3;k++) { + dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)* + ( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); + } + } + } + } + + jac=volume/volume0; + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + dsds(ii,jj)=dsds(ii,jj)*jac/4.0; + dsdf(ii,jj)=dsdf(ii,jj)*jac; + } + } + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); + } + } + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); + } + deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); + } + + setPK(1,1)=setPK(1,1)+deltaPK(1); + setPK(2,2)=setPK(2,2)+deltaPK(2); + setPK(3,3)=setPK(3,3)+deltaPK(3); + setPK(2,3)=setPK(2,3)+deltaPK(4); + setPK(3,2)=setPK(3,2)+deltaPK(4); + setPK(1,3)=setPK(1,3)+deltaPK(5); + setPK(3,1)=setPK(3,1)+deltaPK(5); + setPK(1,2)=setPK(1,2)+deltaPK(6); + setPK(2,1)=setPK(2,1)+deltaPK(6); + +#undef F +#undef Fi +#undef Fdot +#undef cauchy +#undef setcauchy +#undef setPK +#undef uv +#undef deltastress +#undef fdotvec +#undef dsdf +#undef dsds +#undef deltaF +#undef deltaPK } diff --git a/src/fix_nh.h b/src/fix_nh.h index ba8523f86d..e54780a4b1 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -144,17 +144,21 @@ class FixNH : public Fix { double H0[3][3]; //shape matrix for the undeformed cell double h_old[6]; //previous time step shape matrix for the undeformed cell double invH0[3][3]; //inverse of H0; - double myvol0; - double setPK[3][3]; - static double setPKinit[6]; - double alpha; //integration parameter cauchystat + double CSvol0; //volume of undeformed cell + double setPK[3][3]; //current set values of the PK stress (this is modified until the cauchy stress converges) + static double setPKinit[6]; // initialization value of setPK for continuation runs + double alpha; //integration parameter for the cauchystat int initPK; // 1 if setPK needs to be initialized either from cauchy or restart, else 0 int usePK; // 0 if use CauchyStat else 1 static int restartPK; // Read PK stress from the previous step - static int restart_stored; // Read PK stress from the previous step + static int restart_stored; // Read PK stress from the previous step int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available) - virtual void CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha); + virtual void CauchyStat_init(); + virtual void CauchyStat(); + virtual void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], + double volume, double volume0, double deltat, double alpha); }; From c9b7a30eea0e2364960d6b8132b2dafff8dbe6d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Oct 2018 16:24:10 -0400 Subject: [PATCH 03/33] remove static class members. some cosmetic changes --- src/fix_nh.cpp | 72 ++++++++++++++++++++++++++------------------------ src/fix_nh.h | 40 +++++++++++++++++----------- 2 files changed, 62 insertions(+), 50 deletions(-) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 9cd0987a54..e3fe70a733 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -46,10 +46,6 @@ enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; enum{ISO,ANISO,TRICLINIC}; -int FixNH::restartPK; -int FixNH::restart_stored=0; -double FixNH::setPKinit[6]; - /* ---------------------------------------------------------------------- NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ @@ -63,8 +59,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); - usePK = 1; - restart_global = 1; dynamic_group_allow = 1; time_integrate = 1; scalar_flag = 1; @@ -73,6 +67,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; extvector = 0; + // for CauchyStat + + usePK = 1; + restart_global = 1; + restart_stored = 0; + // default values pcouple = NONE; @@ -2246,15 +2246,18 @@ void FixNH::compute_press_target() p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, - // if CauchyStat enabled and pressure->vector computation has been initiated - if((usePK==0) && (initRUN==1)) CauchyStat(); - if(initRUN==0){ - for (int i=0;i<6;i++) { + // if CauchyStat enabled and pressure->vector computation has been initiated + + if ((usePK == 0) && (initRUN == 1)) CauchyStat(); + if (initRUN == 0) { + for (int i=0; i < 6; i++) { h_old[i]=domain->h[i]; } } - initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall) + // when run is initialized tensor[] not available (pressure on cell wall) + + initRUN=1; // if deviatoric, recompute sigma each time p_target changes @@ -2417,30 +2420,29 @@ void FixNH::CauchyStat_init() if (comm->me == 0) { if (screen) { fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(screen," (this is a continuation fix)\n"); - } - else { - fprintf(screen," (this is NOT a continuation fix)\n"); + if (restartPK==1) { + fprintf(screen," (this is a continuation fix)\n"); + } else { + fprintf(screen," (this is NOT a continuation fix)\n"); } } if (logfile) { fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(logfile," this is a continuation run\n"); - } - else { - fprintf(logfile," this is NOT a continuation run\n"); + if (restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } else { + fprintf(logfile," this is NOT a continuation run\n"); } } } - if(restartPK==1 && restart_stored==0) { + + if (restartPK==1 && restart_stored==0) error->all(FLERR,"Illegal cauchystat command. Continuation run" - " must follow a previously equilibrated Cauchystat run"); - } - if(alpha<=0.0) { - error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); - } + " must follow a previously equilibrated Cauchystat run"); + + if (alpha<=0.0) + error->all(FLERR,"Illegal cauchystat command: " + " Alpha cannot be zero or negative."); initRUN = 0; initPK = 1; @@ -2564,8 +2566,8 @@ void FixNH::CauchyStat() } //initialize: - if(initPK==1) { - if(restartPK==1) { + if (initPK==1) { + if (restartPK==1) { setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; @@ -2580,7 +2582,7 @@ void FixNH::CauchyStat() CauchyStat_Step(update->ntimestep,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); // use currentPK as new target: - //p_target: 0 1 2 3 4 5 + // p_target: 0 1 2 3 4 5 // x y z yz xz xy p_target[0]=-setPK(1,1); @@ -2600,6 +2602,7 @@ void FixNH::CauchyStat() p_hydro /= pdim; // save information for Cauchystat restart + setPKinit[0] = setcauchy(1,1); setPKinit[1] = setcauchy(1,2); setPKinit[2] = setcauchy(1,3); @@ -2621,8 +2624,6 @@ void FixNH::CauchyStat() } - - /* ---------------------------------------------------------------------- CauchyStat_Step @@ -2644,10 +2645,13 @@ void FixNH::CauchyStat() setPK(3,3) : PK stress tensor at the next time step ------------------------------------------------------------------------- */ -void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) +void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], + double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], + double (&setPK)[3][3], double volume, + double volume0, double deltat, double alpha) { - //macros to go from c to fortran style for arrays: #define F(row,col) (F[(row-1)][(col-1)]) #define Fi(row,col) (Fi[(row-1)][(col-1)]) diff --git a/src/fix_nh.h b/src/fix_nh.h index e54780a4b1..b39eda447f 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -141,23 +141,31 @@ class FixNH : public Fix { void nh_omega_dot(); // Implementation of CauchyStat - double H0[3][3]; //shape matrix for the undeformed cell - double h_old[6]; //previous time step shape matrix for the undeformed cell - double invH0[3][3]; //inverse of H0; - double CSvol0; //volume of undeformed cell - double setPK[3][3]; //current set values of the PK stress (this is modified until the cauchy stress converges) - static double setPKinit[6]; // initialization value of setPK for continuation runs - double alpha; //integration parameter for the cauchystat - int initPK; // 1 if setPK needs to be initialized either from cauchy or restart, else 0 - int usePK; // 0 if use CauchyStat else 1 - static int restartPK; // Read PK stress from the previous step - static int restart_stored; // Read PK stress from the previous step - int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available) + double H0[3][3]; // shape matrix for the undeformed cell + double h_old[6]; // previous time step shape matrix for + // the undeformed cell + double invH0[3][3]; // inverse of H0; + double CSvol0; // volume of undeformed cell + double setPK[3][3]; // current set values of the PK stress + // (this is modified until the cauchy + // stress converges) + double setPKinit[6]; // initialization value of setPK for + // continuation runs + double alpha; // integration parameter for the cauchystat + int initPK; // 1 if setPK needs to be initialized either + // from cauchy or restart, else 0 + int usePK; // 0 if use CauchyStat else 1 + int restartPK; // Read PK stress from the previous run + int restart_stored; // values of PK stress from the previous step stored + int initRUN; // 0 if run not initialized + // (pressure->vector not computed yet), + // else 1 (pressure->vector available) - virtual void CauchyStat_init(); - virtual void CauchyStat(); - virtual void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], + void CauchyStat_init(); + void CauchyStat(); + void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], + double (&Fdot)[3][3], double (&cauchy)[3][3], + double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha); }; From 5a359d887a3f4b91336f058fc026b9dbd8956911 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Oct 2018 16:33:15 -0400 Subject: [PATCH 04/33] remove dead code and reduce compiler warnings because of it --- src/fix_nh.cpp | 20 +++++--------------- src/fix_nh.h | 8 ++++---- 2 files changed, 9 insertions(+), 19 deletions(-) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index e3fe70a733..6ad38194f0 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -2453,14 +2453,8 @@ void FixNH::CauchyStat_init() // initialize H0 to current box shape - int triclinic = domain->triclinic; double *h = domain->h; double *h_inv = domain->h_inv; - double *boxhi = domain->boxhi; - double *boxlo = domain->boxlo; - double yz = domain->yz; - double xz = domain->xz; - double xy = domain->xy; H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; @@ -2518,10 +2512,9 @@ void FixNH::CauchyStat() Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; } - double F[3][3]={0.0}; - double FT[3][3]={0.0}; - double Fi[3][3]={0.0}; - double Fdot[3][3]={0.0}; + double F[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double Fi[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double Fdot[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; double J,vol; MathExtra::times3(H,invH0,F); @@ -2579,7 +2572,7 @@ void FixNH::CauchyStat() initPK=0; } - CauchyStat_Step(update->ntimestep,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); + CauchyStat_Step(Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); // use currentPK as new target: // p_target: 0 1 2 3 4 5 @@ -2628,8 +2621,6 @@ void FixNH::CauchyStat() CauchyStat_Step Inputs: - step : current step number - F(3,3) : current deformation gradient Fi(3,3) : inverse of the deformation gradient Fdot(3,3) : time derivative of the deformation gradient (velocity) cauchy(3,3) : current cauchy stress tensor @@ -2645,8 +2636,7 @@ void FixNH::CauchyStat() setPK(3,3) : PK stress tensor at the next time step ------------------------------------------------------------------------- */ -void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], - double (&Fi)[3][3], double (&Fdot)[3][3], +void FixNH::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) diff --git a/src/fix_nh.h b/src/fix_nh.h index b39eda447f..904271ec11 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -163,10 +163,10 @@ class FixNH : public Fix { void CauchyStat_init(); void CauchyStat(); - void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], - double (&Fdot)[3][3], double (&cauchy)[3][3], - double (&setcauchy)[3][3], double (&setPK)[3][3], - double volume, double volume0, double deltat, double alpha); + void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], + double (&setPK)[3][3], double volume, double volume0, + double deltat, double alpha); }; From 43f83abe5e0b5120cc4e6d9efdf93b6126798f41 Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Tue, 4 Sep 2018 15:28:57 -0400 Subject: [PATCH 05/33] Changes to the NH fix enabling Cauchy stress control (Cauhchystat) due to Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, 144, 184107 (2016). --- doc/src/fix_nh.txt | 41 + examples/cauchystat/Al_shear_CS/lammps.in | 69 + examples/cauchystat/Al_shear_PR/lammps.in | 69 + .../cauchystat/Mishin-Ni-Al-2009.eam.alloy | 70007 ++++++++++++++++ examples/cauchystat/NiAl_cool/input.dat | 6009 ++ examples/cauchystat/NiAl_cool/lammps.in | 45 + .../cauchystat/NiAl_slow_stretch_CS/input.dat | 6009 ++ .../cauchystat/NiAl_slow_stretch_CS/lammps.in | 45 + .../cauchystat/NiAl_slow_stretch_PR/input.dat | 6009 ++ .../cauchystat/NiAl_slow_stretch_PR/lammps.in | 45 + examples/cauchystat/NiAl_stretch/input.dat | 6009 ++ examples/cauchystat/NiAl_stretch/lammps.in | 48 + examples/cauchystat/README | 42 + src/fix_nh.cpp | 380 +- src/fix_nh.h | 17 + 15 files changed, 94843 insertions(+), 1 deletion(-) create mode 100644 examples/cauchystat/Al_shear_CS/lammps.in create mode 100644 examples/cauchystat/Al_shear_PR/lammps.in create mode 100644 examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy create mode 100644 examples/cauchystat/NiAl_cool/input.dat create mode 100644 examples/cauchystat/NiAl_cool/lammps.in create mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/input.dat create mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/lammps.in create mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/input.dat create mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/lammps.in create mode 100644 examples/cauchystat/NiAl_stretch/input.dat create mode 100644 examples/cauchystat/NiAl_stretch/lammps.in create mode 100644 examples/cauchystat/README diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 644ced4bdc..79e1aa93da 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -54,6 +54,9 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y {scaleyz} value = {yes} or {no} = scale yz with lz {scalexz} value = {yes} or {no} = scale xz with lz {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed + {cauchystat} cauchystat values = alpha continue + alpha = strength of Cauchystat control parameter + continue = {yes} or {no} = whether of not to continue from a previous run {fixedpoint} values = x y z x,y,z = perform barostat dilation/contraction around this point (distance units) {update} value = {dipole} or {dipole/dlm} @@ -606,6 +609,39 @@ can only be used if the 2nd dimension in the keyword is periodic, and if the tilt factor is not coupled to the barostat via keywords {tri}, {yz}, {xz}, and {xy}. +Without the {cauchystat} keyword, the barostat algorithm +controls the Second-Piola Kirchhoff stress, which is a stress measure +referred to the undeformed (initial) simulation box. If the box +deforms substantially during the equilibration, the difference between +the set values and the final true (Cauchy) stresses can be +considerable. + +The {cauchystat} keyword modifies the barostat as per Miller et +al. (Miller)_"#nh-Miller" so that the Cauchy stress is controlled. +{alpha} is the non-dimensional parameter, typically set to 0.001 or +0.01 that determines how aggresively the algorithm drives the system +towards the set Cauchy stresses. Larger values of {alpha} will modify +the system more quickly, but can lead to instabilities. Smaller +values will lead to longer convergence time. Since {alpha} also +influences how much the stress fluctuations deviate from the +equilibrium fluctuations, it should be set as small as possible. + +A {continue} value of {yes} indicates that the fix is subsequent to a +previous run with the Cauchystat fix, and the intention is to continue +from the converged stress state at the end of the previous run. This +may be required, for example, when implementing a multi-step loading/unloading +sequence over several fixes. + +Setting {alpha} to zero is not permitted. To "turn off" the +Cauchystat control and thus restore the equilibrium stress +fluctuations, two subsequent fixes should be used. In the first, the +Cauchystat is used and the simulation box equilibrates to the correct +shape for the desired stresses. In the second, the {fix} statement is +identical except that the {cauchystat} keyword is removed (along with +related {alpha} and {continue} values). This restores the original +Parrinello-Rahman algorithm, but now with the correct simulation box +shape from the first fix. + These fixes can be used with dynamic groups as defined by the "group"_group.html command. Likewise they can be used with groups to which atoms are added or deleted over time, e.g. a deposition @@ -623,6 +659,7 @@ over time or the atom count becomes very small. The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, +cauchystat = no, scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and not coupled to barostat, otherwise no. @@ -644,3 +681,7 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Dullweber) [(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). + +:link(nh-Miller) +[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, +144, 184107 (2016). diff --git a/examples/cauchystat/Al_shear_CS/lammps.in b/examples/cauchystat/Al_shear_CS/lammps.in new file mode 100644 index 0000000000..0feefeb5b2 --- /dev/null +++ b/examples/cauchystat/Al_shear_CS/lammps.in @@ -0,0 +1,69 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p + +# Defining lattice and creating simulation +# box with atoms inside +lattice fcc 4.05 +region simbox prism 0 5 0 5 0 5 0 0 0 units lattice +create_box 2 simbox +create_atoms 2 box + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + + +thermo 100 +thermo_style custom step temp pxx pyy pzz pxy pxz pyz +compute cna all cna/atom 2.8 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable px equal pxx +variable py equal pyy +variable pz equal pzz +variable sxy equal pxy +variable sxz equal pxz +variable syz equal pyz +variable t equal temp + +fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt + +variable lx equal lx +variable ly equal ly +variable lz equal ly +variable xy equal xy +variable xz equal xz +variable yz equal yz + +fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt + +velocity all create 1200 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none + +run 10000 diff --git a/examples/cauchystat/Al_shear_PR/lammps.in b/examples/cauchystat/Al_shear_PR/lammps.in new file mode 100644 index 0000000000..b79d18853b --- /dev/null +++ b/examples/cauchystat/Al_shear_PR/lammps.in @@ -0,0 +1,69 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p + +# Defining lattice and creating simulation +# box with atoms inside +lattice fcc 4.05 +region simbox prism 0 5 0 5 0 5 0 0 0 units lattice +create_box 2 simbox +create_atoms 2 box + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + + +thermo 100 +thermo_style custom step temp pxx pyy pzz pxy pxz pyz +compute cna all cna/atom 2.8 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable px equal pxx +variable py equal pyy +variable pz equal pzz +variable sxy equal pxy +variable sxz equal pxz +variable syz equal pyz +variable t equal temp + +fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt + +variable lx equal lx +variable ly equal ly +variable lz equal ly +variable xy equal xy +variable xz equal xz +variable yz equal yz + +fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt + +velocity all create 1200 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none + +run 10000 diff --git a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy new file mode 100644 index 0000000000..a4608f5579 --- /dev/null +++ b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy @@ -0,0 +1,70007 @@ + G.P. Purja Pun and Y. Mishin, Phil. Mag., in press (2009). + LAMMPS setfl format. Conversion by C. A. Becker from Y. Mishin files. + 13 Aug 2009. http://www.ctcms.nist.gov/potentials + 2 Ni Al +10000 0.5013228884000001E-03 10000 0.6287210000000001E-03 0.6287210000000000E+01 + 28 0.5871000000E+02 0.3520000000E+01 fcc + -2.2546436667E-0002 + -3.9517100033E-0002 + -5.5218483024E-0002 + -6.9748646092E-0002 + -8.3205649690E-0002 + -9.5687071211E-0002 + -1.0728855581E-0001 + -1.1810768086E-0001 + -1.2825168498E-0001 + -1.3783132935E-0001 + -1.4696180428E-0001 + -1.5574426829E-0001 + -1.6421932328E-0001 + -1.7241225154E-0001 + -1.8034761338E-0001 + -1.8804961815E-0001 + -1.9554179349E-0001 + -2.0284611159E-0001 + -2.0997900487E-0001 + -2.1695479964E-0001 + -2.2378493785E-0001 + -2.3047983335E-0001 + -2.3704867186E-0001 + -2.4350010967E-0001 + -2.4984191363E-0001 + -2.5608131864E-0001 + -2.6222432233E-0001 + -2.6827647491E-0001 + -2.7424277333E-0001 + -2.8012796566E-0001 + -2.8593635665E-0001 + -2.9167200423E-0001 + -2.9733842233E-0001 + -3.0293893346E-0001 + -3.0847663943E-0001 + -3.1395450539E-0001 + 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31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_cool/lammps.in b/examples/cauchystat/NiAl_cool/lammps.in new file mode 100644 index 0000000000..4aa5d327a9 --- /dev/null +++ b/examples/cauchystat/NiAl_cool/lammps.in @@ -0,0 +1,45 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 2400.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 1200.0 1200.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 1200.0 300.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 yes + +run 100000 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/input.dat b/examples/cauchystat/NiAl_slow_stretch_CS/input.dat new file mode 100644 index 0000000000..3b99f3ea8f --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_CS/input.dat @@ -0,0 +1,6009 @@ +Position data for MD simulation + +6000 atoms +2 atom types +0.0000 39.972658977840510 xlo xhi +0.0000 39.970082402467646 ylo yhi +0.0000 43.077168594479417 zlo zhi +Atoms + +1 1 2.265603 1.699233 2.96682 +2 2 2.147625 3.958175 4.336466 +3 1 1.997414 2.08615 5.681268 +4 2 6.222234 0.12344 4.55833 +5 1 4.247865 9.8684 7.188432 +6 2 2.226404 4.008191 1.332846 +7 1 2.558125 5.881235 2.799624 +8 2 2.112892 8.008518 4.084836 +9 1 2.366112 6.194696 5.83623 +10 2 0.308528 9.773154 7.249786 +11 1 1.861699 8.008727 1.634831 +12 2 0.245314 5.864464 4.508327 +13 1 8.139953 -0.02424 5.747139 +14 1 0.178338 3.676069 2.91793 +15 2 0.021903 9.933735 1.645872 +16 1 4.094944 3.990727 2.989711 +17 2 4.25173 6.125247 4.299378 +18 1 4.004975 4.261809 5.650881 +19 2 4.233414 9.883798 4.412874 +20 2 4.158657 5.985987 1.452914 +21 1 3.943003 7.917155 2.809851 +22 1 4.013002 8.032118 5.709128 +23 1 3.913817 0.208102 0.200173 +24 2 4.11186 2.115952 4.39711 +25 1 4.091794 8.080277 0.383691 +26 1 8.239262 4.128528 0.14417 +27 1 4.164942 2.294329 1.435205 +28 1 6.018476 2.048784 2.978318 +29 1 6.189263 4.123374 4.429365 +30 1 5.731913 2.039386 5.760723 +31 2 8.125123 2.396376 4.334063 +32 2 5.956145 3.961461 1.710606 +33 1 6.097732 6.223054 3.105619 +34 2 6.260701 8.269814 4.403081 +35 1 6.135592 6.191014 6.014208 +36 2 6.118481 0.280536 1.660297 +37 2 5.95371 8.134065 1.459117 +38 1 8.112 7.978937 6.025785 +39 1 8.230735 0.317331 0.287501 +40 1 7.984577 0.451106 2.876758 +41 1 8.121358 4.469963 3.000969 +42 2 8.0024 6.398776 4.506808 +43 1 8.265498 4.145515 5.950951 +44 1 8.093687 2.336039 1.599762 +45 2 7.786786 6.082031 1.369435 +46 1 8.051625 8.388788 2.947011 +47 2 1.887169 0.10205 1.232231 +48 1 3.814096 0.184819 2.93152 +49 2 5.999738 4.024912 6.895817 +50 1 0.20906 5.67262 1.62315 +51 1 2.22916 6.007717 0.143509 +52 1 9.864584 8.16224 1.516273 +53 1 0.029687 7.997328 3.090548 +54 1 0.158584 7.813035 5.663186 +55 1 6.149844 9.939956 0.040852 +56 1 1.871208 1.766851 8.960428 +57 2 2.233107 3.807827 10.095989 +58 1 1.960237 1.933156 11.733738 +59 1 2.028536 4.090031 13.399625 +60 2 0.096818 1.982978 13.367683 +61 1 1.962538 5.967991 8.575587 +62 2 1.779869 8.006286 9.997749 +63 1 2.261369 6.075808 11.262585 +64 1 1.878689 7.795749 12.973992 +65 1 8.066595 6.091936 7.32151 +66 2 6.004471 8.10958 7.337536 +67 2 3.807826 9.773306 13.107995 +68 2 3.628292 2.338356 7.627483 +69 1 4.142245 4.127148 8.640624 +70 2 4.430475 5.841591 10.077295 +71 1 3.968136 4.281892 11.552649 +72 2 3.926926 6.059939 13.034315 +73 1 4.163584 8.009554 8.875445 +74 1 3.841536 8.095992 11.564038 +75 1 1.972543 4.098752 7.26509 +76 1 9.833961 8.179066 10.053046 +77 1 3.959427 0.070701 8.628349 +78 1 4.000206 1.99734 10.467815 +79 1 0.175393 5.813256 10.208259 +80 2 3.991668 2.115114 12.987731 +81 2 8.056411 2.098025 12.865242 +82 1 5.64748 2.156225 8.497216 +83 2 6.159432 4.014865 10.196613 +84 1 6.214032 2.165249 11.651601 +85 1 5.856347 3.961477 13.023239 +86 1 7.948437 0.352004 11.304002 +87 2 0.129981 2.04383 7.39824 +88 1 6.181909 5.856377 8.431434 +89 1 5.991539 7.847191 10.091845 +90 1 5.975418 5.816241 11.895283 +91 1 5.86549 8.043369 13.028812 +92 2 4.166236 6.085137 7.231975 +93 1 0.439458 3.829864 11.550798 +94 2 0.21596 5.973334 12.667734 +95 1 10.017517 5.823156 11.545694 +96 1 8.076092 4.274718 8.540188 +97 2 7.924969 6.011881 10.326107 +98 1 8.12022 3.959556 11.608595 +99 1 8.110671 6.08702 13.353502 +100 1 8.135035 2.224763 9.76071 +101 1 8.056404 8.04948 8.608732 +102 1 7.867682 7.986347 11.444105 +103 1 0.057722 3.824193 8.62711 +104 1 9.981584 4.247366 7.362993 +105 2 4.013801 9.873296 9.982524 +106 1 2.329565 8.116478 7.435377 +107 2 5.950495 0.34488 9.79838 +108 1 4.334027 0.076447 11.746114 +109 2 7.945804 9.995075 13.009688 +110 1 2.027284 10.048274 11.752786 +111 2 7.985809 2.177851 7.348854 +112 2 0.227187 9.715111 13.080145 +113 1 4.369771 0.043973 14.298992 +114 1 9.913252 6.303629 8.785055 +115 1 7.984689 3.996322 14.285297 +116 1 6.286022 9.901661 11.434457 +117 2 9.978329 0.129998 10.093528 +118 2 9.898021 7.994926 13.146433 +119 1 2.438629 0.033347 18.603552 +120 2 2.19485 3.927092 15.921048 +121 1 2.266036 2.0106 17.298124 +122 2 2.190625 4.002775 18.808528 +123 1 2.529808 1.858131 19.802924 +124 1 2.121536 8.100548 15.903723 +125 1 1.999174 5.945764 17.409821 +126 2 2.399752 8.317077 18.513998 +127 1 2.085018 6.322971 20.123548 +128 1 0.132331 7.834943 14.417244 +129 2 0.191888 2.055829 18.456008 +130 1 8.035826 8.278124 14.487514 +131 2 3.964165 5.965398 16.034244 +132 1 3.977251 4.106829 17.287135 +133 1 4.083409 6.186923 18.749777 +134 1 4.118697 4.16167 19.924445 +135 2 0.168486 10.031098 15.738364 +136 1 9.834776 5.750065 20.057158 +137 1 4.513739 7.925063 17.284367 +138 1 0.224638 6.311966 18.562 +139 1 4.05173 8.065927 20.327367 +140 1 4.020498 7.877514 14.44079 +141 1 4.143142 1.813412 15.801004 +142 1 2.214548 1.829361 14.565296 +143 2 4.407757 2.318175 18.721975 +144 2 6.016403 3.935276 15.745347 +145 1 6.343375 1.849436 17.205365 +146 2 6.615021 3.988745 18.735217 +147 1 6.455591 1.950789 20.137809 +148 1 6.179932 9.794709 17.21643 +149 2 6.237707 7.849925 15.743301 +150 1 6.151976 5.985244 17.227932 +151 2 6.178229 7.773511 18.829625 +152 1 6.147011 5.845856 20.064817 +153 2 4.124664 9.743815 15.83873 +154 1 8.065185 1.771116 18.726928 +155 1 6.149514 1.938847 14.518073 +156 2 8.136444 6.024316 15.560218 +157 1 8.139342 3.949043 16.901849 +158 1 8.143554 6.219717 18.549219 +159 1 8.181775 3.5232 20.518875 +160 1 1.876074 6.12577 14.691379 +161 2 9.729818 3.920007 18.490075 +162 1 8.23825 8.027751 17.068995 +163 1 4.103417 9.893021 18.750211 +164 1 8.095744 7.73466 20.44646 +165 2 8.348453 1.630886 15.803105 +166 1 0.114526 2.216943 15.877394 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30.007373 39.943466 4.51009 +5640 2 39.207186 30.079079 1.703674 +5641 1 32.016417 34.359045 1.391175 +5642 1 32.0796 36.080574 2.990027 +5643 2 32.125016 37.982811 4.244242 +5644 1 32.039867 35.855789 5.754866 +5645 2 30.356301 36.250302 1.436559 +5646 1 32.110296 38.00744 1.426636 +5647 1 33.998604 30.067664 5.743991 +5648 2 33.695324 31.983255 4.383442 +5649 2 30.152086 36.019627 4.245065 +5650 2 34.240197 32.341445 1.32205 +5651 1 33.885438 34.090868 2.902626 +5652 2 34.178132 35.93225 4.482376 +5653 1 33.856287 33.915557 5.543055 +5654 2 34.187255 35.904801 1.570832 +5655 1 34.049489 37.902242 2.794215 +5656 1 34.196846 37.782622 5.597948 +5657 1 32.010141 29.994854 3.963328 +5658 1 30.085473 38.058327 2.970114 +5659 1 37.563886 30.425407 3.132393 +5660 1 35.867335 32.241913 3.116156 +5661 2 35.974255 34.126395 4.519526 +5662 1 36.004069 32.109611 5.814404 +5663 1 34.085538 39.906327 4.293478 +5664 1 36.097439 33.990507 1.502757 +5665 1 36.087679 36.048793 3.035352 +5666 2 36.278328 38.155374 4.063777 +5667 1 36.249913 36.355424 5.927679 +5668 2 31.890573 30.350964 1.619094 +5669 2 31.962807 37.754434 7.179059 +5670 1 35.973947 37.892913 1.48124 +5671 2 35.839322 30.204876 4.375075 +5672 1 37.935879 32.177401 4.195289 +5673 1 38.101493 38.10187 5.953049 +5674 2 37.852909 32.388628 1.664291 +5675 1 37.942171 34.0458 3.006996 +5676 2 38.2641 36.15208 4.530503 +5677 1 38.039433 34.206108 5.79566 +5678 1 33.979517 30.322401 2.668635 +5679 2 38.266202 35.993947 1.484331 +5680 1 38.067048 38.040012 2.752414 +5681 1 37.733806 30.096455 5.970187 +5682 1 39.682213 32.091472 5.993971 +5683 1 39.817487 31.930363 0.000367 +5684 1 36.043395 39.59783 5.676369 +5685 1 31.869558 32.098607 0.138261 +5686 1 39.734652 32.347843 3.042732 +5687 2 40.028718 38.187031 4.420077 +5688 1 35.900797 34.287592 6.911917 +5689 1 34.035098 34.219002 0.088382 +5690 1 35.958161 30.177564 1.36017 +5691 2 34.104037 39.871769 1.666144 +5692 2 31.713648 30.030149 13.126076 +5693 2 38.102561 35.967156 7.519894 +5694 2 31.857312 30.233676 7.601269 +5695 1 34.289545 38.267283 14.401123 +5696 2 35.86683 30.19377 7.315341 +5697 1 30.215661 34.162037 8.437432 +5698 2 32.177106 33.712521 7.258256 +5699 2 36.086337 30.089865 10.102229 +5700 1 31.904414 32.116466 8.706393 +5701 1 31.937094 33.843414 10.07911 +5702 1 31.979885 32.115442 11.535778 +5703 2 31.646163 34.054645 12.923349 +5704 2 34.238187 35.954151 7.232689 +5705 1 32.107596 35.868544 8.568472 +5706 1 31.872832 37.740296 10.246254 +5707 1 32.382757 36.08172 11.390228 +5708 1 31.907287 38.043268 12.759712 +5709 1 33.814113 30.280416 11.361764 +5710 1 30.217972 36.108976 12.75806 +5711 2 33.902634 32.114854 10.131038 +5712 1 33.57231 32.104408 13.09734 +5713 1 31.808268 30.066503 10.372268 +5714 1 34.074533 34.09759 8.82773 +5715 2 34.112978 35.879639 10.008535 +5716 1 33.847258 34.132738 11.781858 +5717 2 33.938795 36.222314 13.025522 +5718 2 29.978741 32.187816 10.235973 +5719 1 34.055911 38.08124 8.660649 +5720 1 33.602601 34.200907 14.256884 +5721 1 34.074479 38.033056 11.548004 +5722 2 36.270647 38.06342 7.227717 +5723 1 35.834976 32.087215 8.752976 +5724 2 36.060859 33.636235 10.421377 +5725 1 35.993855 31.835332 12.022895 +5726 2 35.800428 33.936835 13.252217 +5727 1 36.115212 35.929045 8.653718 +5728 2 36.22813 38.12211 10.18663 +5729 1 36.031176 36.067395 11.711353 +5730 2 36.290793 38.28804 13.110371 +5731 1 38.314803 39.87771 13.628157 +5732 2 37.813718 31.963763 10.266333 +5733 2 38.345306 31.61479 12.746628 +5734 1 37.993817 33.8253 8.828538 +5735 2 37.963385 36.024574 10.310583 +5736 1 37.917131 33.840219 11.529013 +5737 1 38.204273 36.194533 12.982689 +5738 1 38.223785 37.96125 8.694521 +5739 1 38.251957 38.103445 11.574783 +5740 1 32.162162 35.830151 14.368089 +5741 1 38.188088 39.835851 10.200529 +5742 2 37.943506 31.862097 7.486993 +5743 1 34.019779 32.099062 7.382655 +5744 1 37.835648 33.808569 14.272091 +5745 2 30.154664 36.008494 10.278616 +5746 2 34.005569 29.909902 14.221934 +5747 2 39.942399 30.201297 7.221972 +5748 1 31.669489 32.129787 14.202133 +5749 1 33.8553 30.102976 8.785283 +5750 1 36.285019 39.993992 8.473052 +5751 2 34.332311 39.811654 10.053333 +5752 1 32.287985 39.934755 8.544521 +5753 1 32.117424 39.894109 11.328559 +5754 1 34.070494 39.946648 12.675838 +5755 1 33.523905 30.237815 17.092452 +5756 1 37.796875 30.195733 20.074531 +5757 1 36.27689 36.076917 14.383428 +5758 1 31.912415 30.074316 18.962029 +5759 1 31.72877 30.195629 15.548548 +5760 1 39.683801 34.084414 18.996274 +5761 1 31.823255 34.23579 15.916954 +5762 1 32.081111 32.17144 17.423655 +5763 2 32.272671 34.141341 18.923237 +5764 1 31.890319 32.258592 20.174682 +5765 1 32.292252 37.789848 15.657298 +5766 1 31.865994 35.945048 17.430984 +5767 2 32.390605 38.101438 18.756338 +5768 1 32.536255 36.292415 20.33365 +5769 1 30.255802 37.826036 17.398086 +5770 2 30.361913 39.693462 15.767213 +5771 1 33.658364 32.195407 15.713634 +5772 1 37.521125 34.00621 20.179734 +5773 2 34.170474 31.959646 18.774747 +5774 2 30.146126 36.07111 19.193288 +5775 2 34.236512 36.009488 15.705407 +5776 1 33.893052 34.259763 17.152928 +5777 1 34.299465 36.26334 18.583767 +5778 1 34.414431 34.040341 19.801645 +5779 1 38.268782 38.067343 19.882736 +5780 1 38.192119 30.067346 14.65738 +5781 1 34.182659 38.172175 17.379208 +5782 1 34.285582 38.312236 20.114249 +5783 1 35.930101 31.821554 14.523145 +5784 1 38.166996 38.004859 14.725716 +5785 1 35.925271 33.697258 15.741088 +5786 1 35.628801 31.929644 17.21365 +5787 2 36.045808 34.231991 18.304721 +5788 1 36.066783 31.92807 19.890693 +5789 2 30.047091 31.872972 18.511468 +5790 1 38.23536 37.943903 17.225875 +5791 2 36.119549 38.085157 15.846243 +5792 1 36.28338 36.046451 17.021393 +5793 1 36.11202 38.183852 18.648108 +5794 1 36.196383 36.094959 20.14945 +5795 1 39.857714 32.070711 20.545667 +5796 2 38.277117 32.092018 16.056024 +5797 1 30.025257 33.999826 20.265429 +5798 2 37.984137 32.053017 18.664282 +5799 1 32.002215 39.814443 17.350923 +5800 2 38.174586 35.979296 18.941495 +5801 2 38.345772 36.135739 15.897296 +5802 1 38.047733 34.092532 17.193597 +5803 2 30.130578 35.962177 15.540359 +5804 2 36.401926 38.058554 21.346524 +5805 1 30.120957 38.000412 14.522433 +5806 1 30.488998 38.181884 20.233832 +5807 1 30.027329 34.063964 17.498188 +5808 1 37.840062 29.987227 17.565361 +5809 1 32.008478 30.033144 21.485715 +5810 2 39.774533 34.462138 21.415634 +5811 1 30.338184 36.208481 21.405811 +5812 1 29.947563 30.056036 17.165794 +5813 1 39.921352 31.819743 14.64622 +5814 2 34.22915 39.981504 21.655908 +5815 1 30.183329 38.19462 25.743477 +5816 1 35.907762 33.854845 21.824692 +5817 1 38.081846 38.241792 22.993384 +5818 2 34.075816 32.199578 21.47467 +5819 1 32.064265 31.912891 22.91255 +5820 1 31.883139 33.912773 24.608383 +5821 1 31.812805 31.862315 26.174015 +5822 2 32.311833 34.450426 27.53752 +5823 1 32.200878 36.145135 23.147334 +5824 2 32.211767 38.313372 24.442593 +5825 1 32.252693 36.173296 25.56014 +5826 2 32.184178 37.824314 27.059278 +5827 2 35.878916 30.070226 21.715039 +5828 1 37.668689 30.050641 23.045191 +5829 2 31.790668 34.251576 21.855242 +5830 1 30.175916 38.136754 23.248784 +5831 1 33.79328 31.909522 24.576174 +5832 2 33.915875 32.018888 27.178426 +5833 1 33.839278 34.11599 23.063711 +5834 2 34.250078 35.934833 24.487018 +5835 1 33.990054 34.106505 25.930061 +5836 1 34.091025 36.282124 27.332172 +5837 1 39.883217 38.455893 24.705928 +5838 2 38.008034 36.021219 27.398438 +5839 1 34.624327 37.896007 23.016853 +5840 1 34.168936 37.954274 25.436951 +5841 1 39.89339 34.048173 27.027007 +5842 1 38.248268 36.455753 21.536765 +5843 1 35.611768 31.698556 23.347142 +5844 2 36.148802 34.042768 24.34925 +5845 1 35.930043 32.125519 25.878398 +5846 2 35.950538 34.005205 27.219195 +5847 1 37.955393 34.076875 25.799656 +5848 1 37.973062 38.01909 26.230315 +5849 1 36.411999 36.023781 22.980871 +5850 2 36.283519 37.906374 24.521157 +5851 1 36.105429 36.189959 25.968065 +5852 2 35.830991 38.301536 27.267321 +5853 1 30.231426 34.188738 26.125408 +5854 1 30.281973 34.136127 28.552033 +5855 2 37.785563 31.866932 24.278312 +5856 2 31.348335 30.244331 27.485493 +5857 2 37.966809 32.115632 27.589764 +5858 2 35.66017 29.988788 24.878779 +5859 1 38.277476 34.130765 22.79239 +5860 2 37.959129 36.154297 24.437008 +5861 1 33.713618 30.108282 28.642398 +5862 1 39.822964 31.905463 23.110805 +5863 1 37.492689 32.09291 21.995043 +5864 2 30.127031 36.064739 24.638111 +5865 1 35.533243 30.110728 27.243438 +5866 1 36.070605 31.93122 28.695839 +5867 2 34.291131 35.85795 21.75028 +5868 1 31.938061 32.142881 28.504169 +5869 1 33.986813 39.867909 27.012668 +5870 1 30.10822 37.992396 28.395198 +5871 1 39.800701 30.030956 24.347523 +5872 2 39.892552 29.979658 27.134291 +5873 2 32.228297 37.952841 21.875429 +5874 2 39.977135 34.107266 24.499149 +5875 1 39.846344 36.406036 26.033584 +5876 1 32.059083 40.009476 28.464272 +5877 1 35.959269 39.965152 25.93262 +5878 2 30.460566 32.139968 24.447603 +5879 2 39.881804 38.087413 21.696502 +5880 1 30.134489 36.163809 33.336193 +5881 1 37.575878 38.100411 28.849489 +5882 1 37.662104 38.133383 31.571418 +5883 1 32.362045 39.87867 34.884405 +5884 1 39.873173 36.224308 34.920349 +5885 1 31.991424 34.085923 29.999612 +5886 1 31.815171 32.168756 31.641691 +5887 2 31.782096 34.063184 33.062024 +5888 1 31.718037 31.953527 34.554814 +5889 1 39.862898 38.376226 32.906485 +5890 1 37.551931 30.038119 34.432157 +5891 1 31.780802 37.997046 30.254783 +5892 1 31.834761 35.939821 31.604936 +5893 2 32.041736 38.210181 33.326919 +5894 1 32.203699 35.869978 34.596577 +5895 1 34.008946 38.074601 28.827076 +5896 1 37.899592 29.974959 28.916731 +5897 1 38.030007 33.96835 28.91396 +5898 2 33.846774 32.085103 30.081464 +5899 1 29.952597 30.143437 34.499248 +5900 1 33.915497 32.111271 33.150301 +5901 1 31.790321 30.23064 29.991804 +5902 2 37.907438 32.157735 35.935104 +5903 2 33.84716 36.05681 30.26538 +5904 1 34.0432 34.280307 31.67674 +5905 2 34.011752 36.10558 33.143956 +5906 1 33.824017 34.085576 34.552777 +5907 1 34.194027 34.072791 28.967937 +5908 1 33.894909 38.222801 31.657741 +5909 1 33.881652 38.078172 34.899329 +5910 1 38.119296 38.056464 34.569681 +5911 1 34.291634 39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in b/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in new file mode 100644 index 0000000000..e90bd9f3a9 --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in @@ -0,0 +1,45 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 1000.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none cauchystat 0.001 yes + +run 350000 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/input.dat b/examples/cauchystat/NiAl_slow_stretch_PR/input.dat new file mode 100644 index 0000000000..3b99f3ea8f --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_PR/input.dat @@ -0,0 +1,6009 @@ +Position data for MD simulation + +6000 atoms +2 atom types +0.0000 39.972658977840510 xlo xhi +0.0000 39.970082402467646 ylo yhi +0.0000 43.077168594479417 zlo zhi +Atoms + +1 1 2.265603 1.699233 2.96682 +2 2 2.147625 3.958175 4.336466 +3 1 1.997414 2.08615 5.681268 +4 2 6.222234 0.12344 4.55833 +5 1 4.247865 9.8684 7.188432 +6 2 2.226404 4.008191 1.332846 +7 1 2.558125 5.881235 2.799624 +8 2 2.112892 8.008518 4.084836 +9 1 2.366112 6.194696 5.83623 +10 2 0.308528 9.773154 7.249786 +11 1 1.861699 8.008727 1.634831 +12 2 0.245314 5.864464 4.508327 +13 1 8.139953 -0.02424 5.747139 +14 1 0.178338 3.676069 2.91793 +15 2 0.021903 9.933735 1.645872 +16 1 4.094944 3.990727 2.989711 +17 2 4.25173 6.125247 4.299378 +18 1 4.004975 4.261809 5.650881 +19 2 4.233414 9.883798 4.412874 +20 2 4.158657 5.985987 1.452914 +21 1 3.943003 7.917155 2.809851 +22 1 4.013002 8.032118 5.709128 +23 1 3.913817 0.208102 0.200173 +24 2 4.11186 2.115952 4.39711 +25 1 4.091794 8.080277 0.383691 +26 1 8.239262 4.128528 0.14417 +27 1 4.164942 2.294329 1.435205 +28 1 6.018476 2.048784 2.978318 +29 1 6.189263 4.123374 4.429365 +30 1 5.731913 2.039386 5.760723 +31 2 8.125123 2.396376 4.334063 +32 2 5.956145 3.961461 1.710606 +33 1 6.097732 6.223054 3.105619 +34 2 6.260701 8.269814 4.403081 +35 1 6.135592 6.191014 6.014208 +36 2 6.118481 0.280536 1.660297 +37 2 5.95371 8.134065 1.459117 +38 1 8.112 7.978937 6.025785 +39 1 8.230735 0.317331 0.287501 +40 1 7.984577 0.451106 2.876758 +41 1 8.121358 4.469963 3.000969 +42 2 8.0024 6.398776 4.506808 +43 1 8.265498 4.145515 5.950951 +44 1 8.093687 2.336039 1.599762 +45 2 7.786786 6.082031 1.369435 +46 1 8.051625 8.388788 2.947011 +47 2 1.887169 0.10205 1.232231 +48 1 3.814096 0.184819 2.93152 +49 2 5.999738 4.024912 6.895817 +50 1 0.20906 5.67262 1.62315 +51 1 2.22916 6.007717 0.143509 +52 1 9.864584 8.16224 1.516273 +53 1 0.029687 7.997328 3.090548 +54 1 0.158584 7.813035 5.663186 +55 1 6.149844 9.939956 0.040852 +56 1 1.871208 1.766851 8.960428 +57 2 2.233107 3.807827 10.095989 +58 1 1.960237 1.933156 11.733738 +59 1 2.028536 4.090031 13.399625 +60 2 0.096818 1.982978 13.367683 +61 1 1.962538 5.967991 8.575587 +62 2 1.779869 8.006286 9.997749 +63 1 2.261369 6.075808 11.262585 +64 1 1.878689 7.795749 12.973992 +65 1 8.066595 6.091936 7.32151 +66 2 6.004471 8.10958 7.337536 +67 2 3.807826 9.773306 13.107995 +68 2 3.628292 2.338356 7.627483 +69 1 4.142245 4.127148 8.640624 +70 2 4.430475 5.841591 10.077295 +71 1 3.968136 4.281892 11.552649 +72 2 3.926926 6.059939 13.034315 +73 1 4.163584 8.009554 8.875445 +74 1 3.841536 8.095992 11.564038 +75 1 1.972543 4.098752 7.26509 +76 1 9.833961 8.179066 10.053046 +77 1 3.959427 0.070701 8.628349 +78 1 4.000206 1.99734 10.467815 +79 1 0.175393 5.813256 10.208259 +80 2 3.991668 2.115114 12.987731 +81 2 8.056411 2.098025 12.865242 +82 1 5.64748 2.156225 8.497216 +83 2 6.159432 4.014865 10.196613 +84 1 6.214032 2.165249 11.651601 +85 1 5.856347 3.961477 13.023239 +86 1 7.948437 0.352004 11.304002 +87 2 0.129981 2.04383 7.39824 +88 1 6.181909 5.856377 8.431434 +89 1 5.991539 7.847191 10.091845 +90 1 5.975418 5.816241 11.895283 +91 1 5.86549 8.043369 13.028812 +92 2 4.166236 6.085137 7.231975 +93 1 0.439458 3.829864 11.550798 +94 2 0.21596 5.973334 12.667734 +95 1 10.017517 5.823156 11.545694 +96 1 8.076092 4.274718 8.540188 +97 2 7.924969 6.011881 10.326107 +98 1 8.12022 3.959556 11.608595 +99 1 8.110671 6.08702 13.353502 +100 1 8.135035 2.224763 9.76071 +101 1 8.056404 8.04948 8.608732 +102 1 7.867682 7.986347 11.444105 +103 1 0.057722 3.824193 8.62711 +104 1 9.981584 4.247366 7.362993 +105 2 4.013801 9.873296 9.982524 +106 1 2.329565 8.116478 7.435377 +107 2 5.950495 0.34488 9.79838 +108 1 4.334027 0.076447 11.746114 +109 2 7.945804 9.995075 13.009688 +110 1 2.027284 10.048274 11.752786 +111 2 7.985809 2.177851 7.348854 +112 2 0.227187 9.715111 13.080145 +113 1 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1 37.935879 32.177401 4.195289 +5673 1 38.101493 38.10187 5.953049 +5674 2 37.852909 32.388628 1.664291 +5675 1 37.942171 34.0458 3.006996 +5676 2 38.2641 36.15208 4.530503 +5677 1 38.039433 34.206108 5.79566 +5678 1 33.979517 30.322401 2.668635 +5679 2 38.266202 35.993947 1.484331 +5680 1 38.067048 38.040012 2.752414 +5681 1 37.733806 30.096455 5.970187 +5682 1 39.682213 32.091472 5.993971 +5683 1 39.817487 31.930363 0.000367 +5684 1 36.043395 39.59783 5.676369 +5685 1 31.869558 32.098607 0.138261 +5686 1 39.734652 32.347843 3.042732 +5687 2 40.028718 38.187031 4.420077 +5688 1 35.900797 34.287592 6.911917 +5689 1 34.035098 34.219002 0.088382 +5690 1 35.958161 30.177564 1.36017 +5691 2 34.104037 39.871769 1.666144 +5692 2 31.713648 30.030149 13.126076 +5693 2 38.102561 35.967156 7.519894 +5694 2 31.857312 30.233676 7.601269 +5695 1 34.289545 38.267283 14.401123 +5696 2 35.86683 30.19377 7.315341 +5697 1 30.215661 34.162037 8.437432 +5698 2 32.177106 33.712521 7.258256 +5699 2 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39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in b/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in new file mode 100644 index 0000000000..93840793b8 --- /dev/null +++ b/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in @@ -0,0 +1,45 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 1000.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none + +dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none + +run 350000 diff --git a/examples/cauchystat/NiAl_stretch/input.dat b/examples/cauchystat/NiAl_stretch/input.dat new file mode 100644 index 0000000000..3b99f3ea8f --- /dev/null +++ b/examples/cauchystat/NiAl_stretch/input.dat @@ -0,0 +1,6009 @@ +Position data for MD simulation + +6000 atoms +2 atom types +0.0000 39.972658977840510 xlo xhi +0.0000 39.970082402467646 ylo yhi +0.0000 43.077168594479417 zlo zhi +Atoms + +1 1 2.265603 1.699233 2.96682 +2 2 2.147625 3.958175 4.336466 +3 1 1.997414 2.08615 5.681268 +4 2 6.222234 0.12344 4.55833 +5 1 4.247865 9.8684 7.188432 +6 2 2.226404 4.008191 1.332846 +7 1 2.558125 5.881235 2.799624 +8 2 2.112892 8.008518 4.084836 +9 1 2.366112 6.194696 5.83623 +10 2 0.308528 9.773154 7.249786 +11 1 1.861699 8.008727 1.634831 +12 2 0.245314 5.864464 4.508327 +13 1 8.139953 -0.02424 5.747139 +14 1 0.178338 3.676069 2.91793 +15 2 0.021903 9.933735 1.645872 +16 1 4.094944 3.990727 2.989711 +17 2 4.25173 6.125247 4.299378 +18 1 4.004975 4.261809 5.650881 +19 2 4.233414 9.883798 4.412874 +20 2 4.158657 5.985987 1.452914 +21 1 3.943003 7.917155 2.809851 +22 1 4.013002 8.032118 5.709128 +23 1 3.913817 0.208102 0.200173 +24 2 4.11186 2.115952 4.39711 +25 1 4.091794 8.080277 0.383691 +26 1 8.239262 4.128528 0.14417 +27 1 4.164942 2.294329 1.435205 +28 1 6.018476 2.048784 2.978318 +29 1 6.189263 4.123374 4.429365 +30 1 5.731913 2.039386 5.760723 +31 2 8.125123 2.396376 4.334063 +32 2 5.956145 3.961461 1.710606 +33 1 6.097732 6.223054 3.105619 +34 2 6.260701 8.269814 4.403081 +35 1 6.135592 6.191014 6.014208 +36 2 6.118481 0.280536 1.660297 +37 2 5.95371 8.134065 1.459117 +38 1 8.112 7.978937 6.025785 +39 1 8.230735 0.317331 0.287501 +40 1 7.984577 0.451106 2.876758 +41 1 8.121358 4.469963 3.000969 +42 2 8.0024 6.398776 4.506808 +43 1 8.265498 4.145515 5.950951 +44 1 8.093687 2.336039 1.599762 +45 2 7.786786 6.082031 1.369435 +46 1 8.051625 8.388788 2.947011 +47 2 1.887169 0.10205 1.232231 +48 1 3.814096 0.184819 2.93152 +49 2 5.999738 4.024912 6.895817 +50 1 0.20906 5.67262 1.62315 +51 1 2.22916 6.007717 0.143509 +52 1 9.864584 8.16224 1.516273 +53 1 0.029687 7.997328 3.090548 +54 1 0.158584 7.813035 5.663186 +55 1 6.149844 9.939956 0.040852 +56 1 1.871208 1.766851 8.960428 +57 2 2.233107 3.807827 10.095989 +58 1 1.960237 1.933156 11.733738 +59 1 2.028536 4.090031 13.399625 +60 2 0.096818 1.982978 13.367683 +61 1 1.962538 5.967991 8.575587 +62 2 1.779869 8.006286 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31.872832 37.740296 10.246254 +5707 1 32.382757 36.08172 11.390228 +5708 1 31.907287 38.043268 12.759712 +5709 1 33.814113 30.280416 11.361764 +5710 1 30.217972 36.108976 12.75806 +5711 2 33.902634 32.114854 10.131038 +5712 1 33.57231 32.104408 13.09734 +5713 1 31.808268 30.066503 10.372268 +5714 1 34.074533 34.09759 8.82773 +5715 2 34.112978 35.879639 10.008535 +5716 1 33.847258 34.132738 11.781858 +5717 2 33.938795 36.222314 13.025522 +5718 2 29.978741 32.187816 10.235973 +5719 1 34.055911 38.08124 8.660649 +5720 1 33.602601 34.200907 14.256884 +5721 1 34.074479 38.033056 11.548004 +5722 2 36.270647 38.06342 7.227717 +5723 1 35.834976 32.087215 8.752976 +5724 2 36.060859 33.636235 10.421377 +5725 1 35.993855 31.835332 12.022895 +5726 2 35.800428 33.936835 13.252217 +5727 1 36.115212 35.929045 8.653718 +5728 2 36.22813 38.12211 10.18663 +5729 1 36.031176 36.067395 11.711353 +5730 2 36.290793 38.28804 13.110371 +5731 1 38.314803 39.87771 13.628157 +5732 2 37.813718 31.963763 10.266333 +5733 2 38.345306 31.61479 12.746628 +5734 1 37.993817 33.8253 8.828538 +5735 2 37.963385 36.024574 10.310583 +5736 1 37.917131 33.840219 11.529013 +5737 1 38.204273 36.194533 12.982689 +5738 1 38.223785 37.96125 8.694521 +5739 1 38.251957 38.103445 11.574783 +5740 1 32.162162 35.830151 14.368089 +5741 1 38.188088 39.835851 10.200529 +5742 2 37.943506 31.862097 7.486993 +5743 1 34.019779 32.099062 7.382655 +5744 1 37.835648 33.808569 14.272091 +5745 2 30.154664 36.008494 10.278616 +5746 2 34.005569 29.909902 14.221934 +5747 2 39.942399 30.201297 7.221972 +5748 1 31.669489 32.129787 14.202133 +5749 1 33.8553 30.102976 8.785283 +5750 1 36.285019 39.993992 8.473052 +5751 2 34.332311 39.811654 10.053333 +5752 1 32.287985 39.934755 8.544521 +5753 1 32.117424 39.894109 11.328559 +5754 1 34.070494 39.946648 12.675838 +5755 1 33.523905 30.237815 17.092452 +5756 1 37.796875 30.195733 20.074531 +5757 1 36.27689 36.076917 14.383428 +5758 1 31.912415 30.074316 18.962029 +5759 1 31.72877 30.195629 15.548548 +5760 1 39.683801 34.084414 18.996274 +5761 1 31.823255 34.23579 15.916954 +5762 1 32.081111 32.17144 17.423655 +5763 2 32.272671 34.141341 18.923237 +5764 1 31.890319 32.258592 20.174682 +5765 1 32.292252 37.789848 15.657298 +5766 1 31.865994 35.945048 17.430984 +5767 2 32.390605 38.101438 18.756338 +5768 1 32.536255 36.292415 20.33365 +5769 1 30.255802 37.826036 17.398086 +5770 2 30.361913 39.693462 15.767213 +5771 1 33.658364 32.195407 15.713634 +5772 1 37.521125 34.00621 20.179734 +5773 2 34.170474 31.959646 18.774747 +5774 2 30.146126 36.07111 19.193288 +5775 2 34.236512 36.009488 15.705407 +5776 1 33.893052 34.259763 17.152928 +5777 1 34.299465 36.26334 18.583767 +5778 1 34.414431 34.040341 19.801645 +5779 1 38.268782 38.067343 19.882736 +5780 1 38.192119 30.067346 14.65738 +5781 1 34.182659 38.172175 17.379208 +5782 1 34.285582 38.312236 20.114249 +5783 1 35.930101 31.821554 14.523145 +5784 1 38.166996 38.004859 14.725716 +5785 1 35.925271 33.697258 15.741088 +5786 1 35.628801 31.929644 17.21365 +5787 2 36.045808 34.231991 18.304721 +5788 1 36.066783 31.92807 19.890693 +5789 2 30.047091 31.872972 18.511468 +5790 1 38.23536 37.943903 17.225875 +5791 2 36.119549 38.085157 15.846243 +5792 1 36.28338 36.046451 17.021393 +5793 1 36.11202 38.183852 18.648108 +5794 1 36.196383 36.094959 20.14945 +5795 1 39.857714 32.070711 20.545667 +5796 2 38.277117 32.092018 16.056024 +5797 1 30.025257 33.999826 20.265429 +5798 2 37.984137 32.053017 18.664282 +5799 1 32.002215 39.814443 17.350923 +5800 2 38.174586 35.979296 18.941495 +5801 2 38.345772 36.135739 15.897296 +5802 1 38.047733 34.092532 17.193597 +5803 2 30.130578 35.962177 15.540359 +5804 2 36.401926 38.058554 21.346524 +5805 1 30.120957 38.000412 14.522433 +5806 1 30.488998 38.181884 20.233832 +5807 1 30.027329 34.063964 17.498188 +5808 1 37.840062 29.987227 17.565361 +5809 1 32.008478 30.033144 21.485715 +5810 2 39.774533 34.462138 21.415634 +5811 1 30.338184 36.208481 21.405811 +5812 1 29.947563 30.056036 17.165794 +5813 1 39.921352 31.819743 14.64622 +5814 2 34.22915 39.981504 21.655908 +5815 1 30.183329 38.19462 25.743477 +5816 1 35.907762 33.854845 21.824692 +5817 1 38.081846 38.241792 22.993384 +5818 2 34.075816 32.199578 21.47467 +5819 1 32.064265 31.912891 22.91255 +5820 1 31.883139 33.912773 24.608383 +5821 1 31.812805 31.862315 26.174015 +5822 2 32.311833 34.450426 27.53752 +5823 1 32.200878 36.145135 23.147334 +5824 2 32.211767 38.313372 24.442593 +5825 1 32.252693 36.173296 25.56014 +5826 2 32.184178 37.824314 27.059278 +5827 2 35.878916 30.070226 21.715039 +5828 1 37.668689 30.050641 23.045191 +5829 2 31.790668 34.251576 21.855242 +5830 1 30.175916 38.136754 23.248784 +5831 1 33.79328 31.909522 24.576174 +5832 2 33.915875 32.018888 27.178426 +5833 1 33.839278 34.11599 23.063711 +5834 2 34.250078 35.934833 24.487018 +5835 1 33.990054 34.106505 25.930061 +5836 1 34.091025 36.282124 27.332172 +5837 1 39.883217 38.455893 24.705928 +5838 2 38.008034 36.021219 27.398438 +5839 1 34.624327 37.896007 23.016853 +5840 1 34.168936 37.954274 25.436951 +5841 1 39.89339 34.048173 27.027007 +5842 1 38.248268 36.455753 21.536765 +5843 1 35.611768 31.698556 23.347142 +5844 2 36.148802 34.042768 24.34925 +5845 1 35.930043 32.125519 25.878398 +5846 2 35.950538 34.005205 27.219195 +5847 1 37.955393 34.076875 25.799656 +5848 1 37.973062 38.01909 26.230315 +5849 1 36.411999 36.023781 22.980871 +5850 2 36.283519 37.906374 24.521157 +5851 1 36.105429 36.189959 25.968065 +5852 2 35.830991 38.301536 27.267321 +5853 1 30.231426 34.188738 26.125408 +5854 1 30.281973 34.136127 28.552033 +5855 2 37.785563 31.866932 24.278312 +5856 2 31.348335 30.244331 27.485493 +5857 2 37.966809 32.115632 27.589764 +5858 2 35.66017 29.988788 24.878779 +5859 1 38.277476 34.130765 22.79239 +5860 2 37.959129 36.154297 24.437008 +5861 1 33.713618 30.108282 28.642398 +5862 1 39.822964 31.905463 23.110805 +5863 1 37.492689 32.09291 21.995043 +5864 2 30.127031 36.064739 24.638111 +5865 1 35.533243 30.110728 27.243438 +5866 1 36.070605 31.93122 28.695839 +5867 2 34.291131 35.85795 21.75028 +5868 1 31.938061 32.142881 28.504169 +5869 1 33.986813 39.867909 27.012668 +5870 1 30.10822 37.992396 28.395198 +5871 1 39.800701 30.030956 24.347523 +5872 2 39.892552 29.979658 27.134291 +5873 2 32.228297 37.952841 21.875429 +5874 2 39.977135 34.107266 24.499149 +5875 1 39.846344 36.406036 26.033584 +5876 1 32.059083 40.009476 28.464272 +5877 1 35.959269 39.965152 25.93262 +5878 2 30.460566 32.139968 24.447603 +5879 2 39.881804 38.087413 21.696502 +5880 1 30.134489 36.163809 33.336193 +5881 1 37.575878 38.100411 28.849489 +5882 1 37.662104 38.133383 31.571418 +5883 1 32.362045 39.87867 34.884405 +5884 1 39.873173 36.224308 34.920349 +5885 1 31.991424 34.085923 29.999612 +5886 1 31.815171 32.168756 31.641691 +5887 2 31.782096 34.063184 33.062024 +5888 1 31.718037 31.953527 34.554814 +5889 1 39.862898 38.376226 32.906485 +5890 1 37.551931 30.038119 34.432157 +5891 1 31.780802 37.997046 30.254783 +5892 1 31.834761 35.939821 31.604936 +5893 2 32.041736 38.210181 33.326919 +5894 1 32.203699 35.869978 34.596577 +5895 1 34.008946 38.074601 28.827076 +5896 1 37.899592 29.974959 28.916731 +5897 1 38.030007 33.96835 28.91396 +5898 2 33.846774 32.085103 30.081464 +5899 1 29.952597 30.143437 34.499248 +5900 1 33.915497 32.111271 33.150301 +5901 1 31.790321 30.23064 29.991804 +5902 2 37.907438 32.157735 35.935104 +5903 2 33.84716 36.05681 30.26538 +5904 1 34.0432 34.280307 31.67674 +5905 2 34.011752 36.10558 33.143956 +5906 1 33.824017 34.085576 34.552777 +5907 1 34.194027 34.072791 28.967937 +5908 1 33.894909 38.222801 31.657741 +5909 1 33.881652 38.078172 34.899329 +5910 1 38.119296 38.056464 34.569681 +5911 1 34.291634 39.920546 33.178111 +5912 1 33.581454 29.993619 34.681796 +5913 2 36.053229 33.87704 30.318866 +5914 1 35.873901 31.88411 31.537273 +5915 1 35.89848 33.774876 32.823618 +5916 1 35.828028 32.348885 34.478807 +5917 1 35.672787 37.928294 30.518119 +5918 1 35.989671 35.945619 31.826779 +5919 2 35.97259 38.32967 33.142576 +5920 1 35.703331 35.814769 34.580449 +5921 1 33.817908 30.208146 31.599942 +5922 1 35.844503 36.12033 28.831087 +5923 1 38.261976 32.096366 30.088155 +5924 2 37.797891 31.9048 33.114668 +5925 1 39.55682 31.880323 34.531549 +5926 2 37.75043 36.193675 30.248336 +5927 1 38.393997 33.98513 31.905095 +5928 2 37.963057 36.355009 33.181745 +5929 1 37.797425 34.035854 34.376018 +5930 1 30.050396 34.271558 31.538997 +5931 1 39.815357 36.070726 31.654601 +5932 2 39.731271 30.032678 30.327233 +5933 1 39.915975 31.952921 31.714062 +5934 2 31.84562 29.966231 33.068673 +5935 1 31.85693 36.270476 28.934934 +5936 1 31.866016 39.844488 31.814385 +5937 1 30.092134 34.094244 34.755273 +5938 1 39.694807 30.040539 32.997642 +5939 1 36.196648 35.960439 42.925128 +5940 2 32.015598 37.930066 36.230869 +5941 1 37.674069 30.102473 37.130906 +5942 1 39.699003 32.118698 37.217773 +5943 2 29.963786 31.633701 39.162197 +5944 1 32.058675 39.814086 37.607409 +5945 1 35.842471 33.971675 35.989822 +5946 1 34.028551 38.060871 42.983375 +5947 1 31.588672 31.941435 37.383683 +5948 2 31.694069 33.998273 38.693202 +5949 1 31.930294 31.884957 40.381472 +5950 2 32.11349 33.999595 41.798502 +5951 1 31.876844 36.011394 37.307134 +5952 2 31.893158 37.928813 38.973436 +5953 1 31.81531 35.668229 40.479844 +5954 2 31.787646 38.142244 41.698514 +5955 1 31.925559 36.23881 42.924197 +5956 1 36.004443 37.899297 36.000218 +5957 1 38.451312 38.205323 40.038254 +5958 2 33.656378 31.907332 38.819792 +5959 1 33.99011 31.933293 41.627228 +5960 2 37.707146 36.123239 36.332034 +5961 1 33.657247 33.955416 37.665398 +5962 1 33.73943 36.151957 39.054731 +5963 1 33.605884 33.957716 40.193208 +5964 2 34.011058 36.048882 41.690411 +5965 1 38.130598 34.242802 40.052446 +5966 1 34.167865 38.117836 37.628936 +5967 1 34.142536 38.424699 40.41195 +5968 1 40.005739 32.215658 40.003237 +5969 1 39.521882 33.977557 36.015643 +5970 1 38.214368 38.282583 37.333443 +5971 1 31.918418 33.931512 36.157998 +5972 1 35.612055 32.074774 37.387219 +5973 2 35.5831 34.04957 39.047544 +5974 1 35.75246 32.088086 40.149631 +5975 2 35.615657 33.824419 41.713165 +5976 1 35.638569 36.061296 37.614952 +5977 2 36.358444 37.816896 38.884174 +5978 1 35.987046 36.034802 40.28745 +5979 1 36.122176 38.157473 41.827978 +5980 1 37.730089 30.067171 42.889333 +5981 2 39.944726 33.833791 41.642053 +5982 2 37.765477 32.166294 38.745053 +5983 2 38.099767 31.876153 41.350163 +5984 2 38.066621 36.442839 41.48951 +5985 1 37.726393 34.24931 37.606618 +5986 1 38.065514 36.286433 39.031222 +5987 1 37.664687 30.041804 39.941583 +5988 1 36.1403 39.743151 39.963443 +5989 2 34.004128 36.124387 36.139274 +5990 1 38.008343 33.918454 43.060491 +5991 1 36.098653 32.233378 42.976295 +5992 1 30.058867 38.134404 37.476791 +5993 2 35.662195 29.860797 35.905075 +5994 1 33.53205 30.001458 37.176731 +5995 1 38.387155 38.05525 43.009631 +5996 1 36.188595 39.834331 37.505629 +5997 1 39.656895 29.968268 41.372509 +5998 1 39.786156 36.00049 42.804021 +5999 2 33.855117 32.268762 36.090908 +6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_stretch/lammps.in b/examples/cauchystat/NiAl_stretch/lammps.in new file mode 100644 index 0000000000..77ba62e783 --- /dev/null +++ b/examples/cauchystat/NiAl_stretch/lammps.in @@ -0,0 +1,48 @@ +units metal +atom_style atomic +atom_modify map array + +processors 1 1 1 + +# Box and atom positions: +boundary p p p +read_data input.dat + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al + + +thermo 100 +thermo_style custom step temp pxx pyy pzz lx ly lz +compute cna all cna/atom 2.8 + +velocity all create 2400.0 4928459 rot yes dist gaussian + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no + +dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable l equal lz +variable p equal pzz +variable t equal temp + +fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt + +#restart 1000 restart.*.test + +velocity all create 2400 4928459 rot yes dist gaussian + +run 10000 + +unfix 1 + +fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -6000.0 0.1 couple none cauchystat 0.001 yes + +run 100000 diff --git a/examples/cauchystat/README b/examples/cauchystat/README new file mode 100644 index 0000000000..f42ce0cba1 --- /dev/null +++ b/examples/cauchystat/README @@ -0,0 +1,42 @@ +There are 6 examples in this directory. All are run by executing: + +% lmp_serial < lammps.in + +from the respective home directory. + +Note that these examples use an EAM potential, and therefore must be +run with a LAMMPS executable built with the MANYBODY package. + +Al_shear_PR: Application of a simple shear stress, illustrating that +there is a non-zero direct stress in the equilibrated system due to +the fact that Parinello-Rahman controls the second Piola-Kirchhoff +stress instead of the Cauchy stress. First fix equilibrates the +temperature at zero stress, second fix applies the shear. The third +fix corrects the problem because each new run resets the reference +simulation cell (H0) to the current cell shape. + +Al_shear_CS: Cauchystat example. Same as above, using the Cauchystat +instead of PR control. In this case, the equilibrated stresses are as +prescribed (ie., the set stresses control the Cauchy stress, not Piola +Kirchhoff) + +NiAl_cool: Cauchystat example. First fix equilibrates the system to +uniaxial tension of 2800 bars, 1200K. Second fix cools to 300 K, +causing a phase transformation. Cauchy stress remains at the set +level after the transformation + +NiAl_stretch: Cauchystat example. After a brief equilibration +at 600 K and zero stress, quickly ramp up the applied tensile stress +from 0 to 6000 bars over 100000 time steps. After the phase +transformation, Cauchy stress continues to follow the set value. + +NiAl_slow_stretch_CS: Cauchystat example. After a brief equilibration +at 500 K and zero stress, gradually ramp up the applied tensile stress +from 0 to 14000 bars over 350000 time steps. After the phase +transformation, Cauchy stress continues to follow the set value. + +NiAl_slow_stretch_PR: After a brief equilibration at 500 K and zero +stress, gradually ramp up the applied tensile stress from 0 to 14000 +bars over 350000 time steps. After the phase transformation, Cauchy +stress departs substantially from the set value, because the PR +control is used instead of the Cauchystat. diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a1a562f2bb..c91e07eeac 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -46,6 +46,10 @@ enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; enum{ISO,ANISO,TRICLINIC}; +int FixNH::restartPK; +int FixNH::restart_stored=0; +double FixNH::setPKinit[6]; + /* ---------------------------------------------------------------------- NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ @@ -59,6 +63,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + usePK = 1; restart_global = 1; dynamic_group_allow = 1; time_integrate = 1; @@ -341,6 +346,78 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : dlm_flag = 1; } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; + } else if (strcmp(arg[iarg],"cauchystat") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix npt cauchystat command: wrong number of arguments"); + if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); + alpha = force->numeric(FLERR,arg[iarg+1]); + restartPK = !strcmp(arg[iarg+2],"yes"); + + + if (comm->me == 0) { + if (screen) { + fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(screen," (this is a continuation fix)\n"); + } + else { + fprintf(screen," (this is NOT a continuation fix)\n"); + } + } + if (logfile) { + fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } + else { + fprintf(logfile," this is NOT a continuation run\n"); + } + } + } + + + if(restartPK==1 && restart_stored==0) { + error->all(FLERR,"Illegal cauchystat command. Continuation run must follow a previously equilibrated Cauchystat run"); + } + + if(alpha<=0.0) { + error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); + } + + initRUN = 0; + initPK = 1; + usePK = 0; + + #define H0(row,col) (H0[(row-1)][(col-1)]) + #define invH0(row,col) (invH0[(row-1)][(col-1)]) + + + // initialize H0 to current box shape + + int triclinic = domain->triclinic; + double *h = domain->h; + double *h_inv = domain->h_inv; + double *boxhi = domain->boxhi; + double *boxlo = domain->boxlo; + double yz = domain->yz; + double xz = domain->xz; + double xy = domain->xy; + + + H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; + H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; + H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; + + invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; + invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; + invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; + + myvol0 = abs(MathExtra::det3(H0)); //find reference volume + + #undef H0 + #undef invH0 + + iarg += 3; + } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -2230,8 +2307,170 @@ void FixNH::compute_press_target() for (int i = 3; i < 6; i++) p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); - // if deviatoric, recompute sigma each time p_target changes + // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, they are used in compute_sigma() + // if CauchyStat enabled and pressure->vector computation has been initiated + if( (usePK==0) && (initRUN==1) ) { + double* h = domain->h; // shape matrix in Voigt notation + double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation + double H[3][3]; + double Hdot[3][3]; + + #define H(row,col) (H[(row-1)][(col-1)]) + #define Hdot(row,col) (Hdot[(row-1)][(col-1)]) + #define F(row,col) (F[(row-1)][(col-1)]) + #define Fi(row,col) (Fi[(row-1)][(col-1)]) + #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) + #define invH0(row,col) (invH0[(row-1)][(col-1)]) + #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) + #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) + #define setPK(row,col) (setPK[(row-1)][(col-1)]) + #define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) + + H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; + H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; + H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; + + for (int i=0;i<6;i++) { + h_rate[i]=(h[i]-h_old[i])/update->dt; + h_old[i]=h[i]; + } + + Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; + Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; + Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; + + if (domain->triclinic) { + H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; + Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; + } + + double F[3][3]={0.0}; + double FT[3][3]={0.0}; + double Fi[3][3]={0.0}; + double Fdot[3][3]={0.0}; + double J,vol; + + MathExtra::times3(H,invH0,F); //find F + MathExtra::times3(Hdot,invH0,Fdot); //find Fdot + + MathExtra::invert3(F,Fi); + J = MathExtra::det3(F); //find J + vol=myvol0*J; // actual volume + + double deltat; + deltat = update->dt; //increment of time step + + // Current pressure on the cell boundaries: + //tensor: 0 1 2 3 4 5 + // x y z xy xz yz + + double *tensor = pressure->vector; + + double cauchy[3][3]; //stress + cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; + cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; + cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; + + if (domain->triclinic) { + cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; + cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; + cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; + } + + // target pressure on the cell boundaries: + //p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + double setcauchy[3][3]; //stress + setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; + setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; + setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; + + if (domain->triclinic) { + setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; + setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; + setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; + } + + //initialize: + if(initPK==1) { + if(restartPK==1) { + setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; + setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; + setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; + }else { + setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); + setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); + setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); + } + + initPK=0; + } + + //cauchystat: + bigint step = update->ntimestep; + + + + + + CauchyStat(step,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,myvol0,deltat,alpha); + + // use currentPK as new target: + //p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + p_target[0]=-setPK(1,1); + p_target[1]=-setPK(2,2); + p_target[2]=-setPK(3,3); + if (pstyle == TRICLINIC) { + p_target[3]=-setPK(2,3); + p_target[4]=-setPK(1,3); + p_target[5]=-setPK(1,2); + } + + p_hydro = 0.0; + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + p_hydro += p_target[i]; + } + p_hydro /= pdim; + + // save information for Cauchystat restart + setPKinit[0] = setcauchy(1,1); + setPKinit[1] = setcauchy(1,2); + setPKinit[2] = setcauchy(1,3); + setPKinit[3] = setcauchy(2,2); + setPKinit[4] = setcauchy(2,3); + setPKinit[5] = setcauchy(3,3); + restart_stored=1; + + #undef H + #undef Hdot + #undef F + #undef Fi + #undef Fdot + #undef invH0 + #undef cauchy + #undef setcauchy + #undef setPK + #undef sigmahat + + } + + if(initRUN==0){ + double* h = domain->h; // shape matrix in Voigt notation + for (int i=0;i<6;i++) { + h_old[i]=h[i]; + } + } + + + initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall) + + + // if deviatoric, recompute sigma each time p_target changes if (deviatoric_flag) compute_sigma(); } @@ -2381,3 +2620,142 @@ double FixNH::memory_usage() if (irregular) bytes += irregular->memory_usage(); return bytes; } + +/* ---------------------------------------------------------------------- + CauchyStat + + Inputs: + step : current step number + F(3,3) : current deformation gradient + Fi(3,3) : inverse of the deformation gradient + Fdot(3,3) : time derivative of the deformation gradient (velocity) + cauchy(3,3) : current cauchy stress tensor + setcauchy(3,3) : target cauchy stress tensor + alpha : parameter =0.01 + nstat : =1, flag for mod(step,nstat).ne.0 + setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy + volume : current volume of the periodic box + volume0 : initial volume of the periodic box + deltat : simulation step increment + alpha : parameter + + Outputs: + setPK(3,3) : PK stress tensor at the next time step +------------------------------------------------------------------------- */ + +void FixNH::CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) +{ + + int nstat=1; + + //macros to go from c to fortran style for arrays: + #define F(row,col) (F[(row-1)][(col-1)]) + #define Fi(row,col) (Fi[(row-1)][(col-1)]) + #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) + #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) + #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) + #define setPK(row,col) (setPK[(row-1)][(col-1)]) + + #define uv(row,col) (uv[(row-1)][(col-1)]) + #define deltastress(row) (deltastress[(row-1)]) + #define fdotvec(row) (fdotvec[(row-1)]) + #define dsdf(row,col) (dsdf[(row-1)][(col-1)]) + #define dsds(row,col) (dsds[(row-1)][(col-1)]) + #define deltaF(row) (deltaF[(row-1)]) + #define deltaPK(row) (deltaPK[(row-1)]) + + //initialize local variables: + int i,j,m,n; + + double deltastress[6],fdotvec[6]; + double dsdf[6][6]={0.0}; //zeroed, used in incremental form + double dsds[6][6]={0.0}; //zeroed, used in incremental form + double jac; + double deltaF[6]={0.0}; //zeroed, used in incremental form + double deltaPK[6]={0.0}; //zeroed, used in incremental form + + int uv[6][2]; + uv(1,1)=1; uv(1,2)=1; + uv(2,1)=2; uv(2,2)=2; + uv(3,1)=3; uv(3,2)=3; + uv(4,1)=2; uv(4,2)=3; + uv(5,1)=1; uv(5,2)=3; + uv(6,1)=1; uv(6,2)=2; + + if( (step % nstat) != 0) { + //do nothing! + }else { + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + deltastress(ii)=setcauchy(i,j)-cauchy(i,j); + if(ii>3) deltastress(ii)=deltastress(ii)*2.0; + fdotvec(ii)=Fdot(i,j)*deltat; + } + + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + for(int jj = 1;jj <= 6;jj++) { + m=uv(jj,1); + n=uv(jj,2); + dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); + for(int l = 1;l <= 3;l++) { + for(int k = 1;k <= 3;k++) { + dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)*( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); + }//k + }//l + }//jj + }//ii + + jac=volume/volume0; + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + dsds(ii,jj)=dsds(ii,jj)*jac/4.0; + dsdf(ii,jj)=dsdf(ii,jj)*jac; + }//jj + }//ii + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); // deltaF=matmul(dsdf,fdotvec) in the fortran implementation + }//jj + }//ii + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); // deltaPK=alpha*matmul(dsds,deltastress) + deltaF in the fortran implementation + }//jj + // this line applies alpha to both terms instead of just the delta sigma term. + deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); + // this is the old version + //deltaPK(ii)=deltaPK(ii)+deltaF(ii); + }//ii + + setPK(1,1)=setPK(1,1)+deltaPK(1); //equation (4) in SD-notes.pdf + setPK(2,2)=setPK(2,2)+deltaPK(2); + setPK(3,3)=setPK(3,3)+deltaPK(3); + setPK(2,3)=setPK(2,3)+deltaPK(4); + setPK(3,2)=setPK(3,2)+deltaPK(4); + setPK(1,3)=setPK(1,3)+deltaPK(5); + setPK(3,1)=setPK(3,1)+deltaPK(5); + setPK(1,2)=setPK(1,2)+deltaPK(6); + setPK(2,1)=setPK(2,1)+deltaPK(6); + } + + //undefine macros: + #undef F + #undef Fi + #undef Fdot + #undef cauchy + #undef setcauchy + #undef setPK + #undef uv + #undef deltastress + #undef fdotvec + #undef dsdf + #undef dsds + #undef deltaF + #undef deltaPK + +} diff --git a/src/fix_nh.h b/src/fix_nh.h index 807ea2a71f..ba8523f86d 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -139,6 +139,23 @@ class FixNH : public Fix { double compute_strain_energy(); void compute_press_target(); void nh_omega_dot(); + + // Implementation of CauchyStat + double H0[3][3]; //shape matrix for the undeformed cell + double h_old[6]; //previous time step shape matrix for the undeformed cell + double invH0[3][3]; //inverse of H0; + double myvol0; + double setPK[3][3]; + static double setPKinit[6]; + double alpha; //integration parameter cauchystat + int initPK; // 1 if setPK needs to be initialized either from cauchy or restart, else 0 + int usePK; // 0 if use CauchyStat else 1 + static int restartPK; // Read PK stress from the previous step + static int restart_stored; // Read PK stress from the previous step + int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available) + + virtual void CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha); + }; } From 5c686be33d4653cd7dcd4b2ef6b49431fd74f7e2 Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Mon, 24 Sep 2018 11:30:06 -0400 Subject: [PATCH 06/33] clean up whitespace, indentation, isolate all cauchystat-related code, remove extraneous examples --- examples/cauchystat/Al_shear_PR/lammps.in | 69 - examples/cauchystat/NiAl_cool/input.dat | 6009 ----------------- examples/cauchystat/NiAl_cool/lammps.in | 45 - .../cauchystat/NiAl_slow_stretch_CS/input.dat | 6009 ----------------- .../cauchystat/NiAl_slow_stretch_CS/lammps.in | 45 - .../cauchystat/NiAl_slow_stretch_PR/input.dat | 6009 ----------------- .../cauchystat/NiAl_slow_stretch_PR/lammps.in | 45 - examples/cauchystat/NiAl_stretch/input.dat | 6009 ----------------- examples/cauchystat/NiAl_stretch/lammps.in | 48 - examples/cauchystat/README | 42 +- .../cauchystat/{Al_shear_CS => }/lammps.in | 8 +- src/fix_nh.cpp | 622 +- src/fix_nh.h | 16 +- 13 files changed, 323 insertions(+), 24653 deletions(-) delete mode 100644 examples/cauchystat/Al_shear_PR/lammps.in delete mode 100644 examples/cauchystat/NiAl_cool/input.dat delete mode 100644 examples/cauchystat/NiAl_cool/lammps.in delete mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/input.dat delete mode 100644 examples/cauchystat/NiAl_slow_stretch_CS/lammps.in delete mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/input.dat delete mode 100644 examples/cauchystat/NiAl_slow_stretch_PR/lammps.in delete mode 100644 examples/cauchystat/NiAl_stretch/input.dat delete mode 100644 examples/cauchystat/NiAl_stretch/lammps.in rename examples/cauchystat/{Al_shear_CS => }/lammps.in (87%) diff --git a/examples/cauchystat/Al_shear_PR/lammps.in b/examples/cauchystat/Al_shear_PR/lammps.in deleted file mode 100644 index b79d18853b..0000000000 --- a/examples/cauchystat/Al_shear_PR/lammps.in +++ /dev/null @@ -1,69 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p - -# Defining lattice and creating simulation -# box with atoms inside -lattice fcc 4.05 -region simbox prism 0 5 0 5 0 5 0 0 0 units lattice -create_box 2 simbox -create_atoms 2 box - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - - -thermo 100 -thermo_style custom step temp pxx pyy pzz pxy pxz pyz -compute cna all cna/atom 2.8 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable px equal pxx -variable py equal pyy -variable pz equal pzz -variable sxy equal pxy -variable sxz equal pxz -variable syz equal pyz -variable t equal temp - -fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt - -variable lx equal lx -variable ly equal ly -variable lz equal ly -variable xy equal xy -variable xz equal xz -variable yz equal yz - -fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt - -velocity all create 1200 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none - -run 10000 diff --git a/examples/cauchystat/NiAl_cool/input.dat b/examples/cauchystat/NiAl_cool/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_cool/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 0.143509 -52 1 9.864584 8.16224 1.516273 -53 1 0.029687 7.997328 3.090548 -54 1 0.158584 7.813035 5.663186 -55 1 6.149844 9.939956 0.040852 -56 1 1.871208 1.766851 8.960428 -57 2 2.233107 3.807827 10.095989 -58 1 1.960237 1.933156 11.733738 -59 1 2.028536 4.090031 13.399625 -60 2 0.096818 1.982978 13.367683 -61 1 1.962538 5.967991 8.575587 -62 2 1.779869 8.006286 9.997749 -63 1 2.261369 6.075808 11.262585 -64 1 1.878689 7.795749 12.973992 -65 1 8.066595 6.091936 7.32151 -66 2 6.004471 8.10958 7.337536 -67 2 3.807826 9.773306 13.107995 -68 2 3.628292 2.338356 7.627483 -69 1 4.142245 4.127148 8.640624 -70 2 4.430475 5.841591 10.077295 -71 1 3.968136 4.281892 11.552649 -72 2 3.926926 6.059939 13.034315 -73 1 4.163584 8.009554 8.875445 -74 1 3.841536 8.095992 11.564038 -75 1 1.972543 4.098752 7.26509 -76 1 9.833961 8.179066 10.053046 -77 1 3.959427 0.070701 8.628349 -78 1 4.000206 1.99734 10.467815 -79 1 0.175393 5.813256 10.208259 -80 2 3.991668 2.115114 12.987731 -81 2 8.056411 2.098025 12.865242 -82 1 5.64748 2.156225 8.497216 -83 2 6.159432 4.014865 10.196613 -84 1 6.214032 2.165249 11.651601 -85 1 5.856347 3.961477 13.023239 -86 1 7.948437 0.352004 11.304002 -87 2 0.129981 2.04383 7.39824 -88 1 6.181909 5.856377 8.431434 -89 1 5.991539 7.847191 10.091845 -90 1 5.975418 5.816241 11.895283 -91 1 5.86549 8.043369 13.028812 -92 2 4.166236 6.085137 7.231975 -93 1 0.439458 3.829864 11.550798 -94 2 0.21596 5.973334 12.667734 -95 1 10.017517 5.823156 11.545694 -96 1 8.076092 4.274718 8.540188 -97 2 7.924969 6.011881 10.326107 -98 1 8.12022 3.959556 11.608595 -99 1 8.110671 6.08702 13.353502 -100 1 8.135035 2.224763 9.76071 -101 1 8.056404 8.04948 8.608732 -102 1 7.867682 7.986347 11.444105 -103 1 0.057722 3.824193 8.62711 -104 1 9.981584 4.247366 7.362993 -105 2 4.013801 9.873296 9.982524 -106 1 2.329565 8.116478 7.435377 -107 2 5.950495 0.34488 9.79838 -108 1 4.334027 0.076447 11.746114 -109 2 7.945804 9.995075 13.009688 -110 1 2.027284 10.048274 11.752786 -111 2 7.985809 2.177851 7.348854 -112 2 0.227187 9.715111 13.080145 -113 1 4.369771 0.043973 14.298992 -114 1 9.913252 6.303629 8.785055 -115 1 7.984689 3.996322 14.285297 -116 1 6.286022 9.901661 11.434457 -117 2 9.978329 0.129998 10.093528 -118 2 9.898021 7.994926 13.146433 -119 1 2.438629 0.033347 18.603552 -120 2 2.19485 3.927092 15.921048 -121 1 2.266036 2.0106 17.298124 -122 2 2.190625 4.002775 18.808528 -123 1 2.529808 1.858131 19.802924 -124 1 2.121536 8.100548 15.903723 -125 1 1.999174 5.945764 17.409821 -126 2 2.399752 8.317077 18.513998 -127 1 2.085018 6.322971 20.123548 -128 1 0.132331 7.834943 14.417244 -129 2 0.191888 2.055829 18.456008 -130 1 8.035826 8.278124 14.487514 -131 2 3.964165 5.965398 16.034244 -132 1 3.977251 4.106829 17.287135 -133 1 4.083409 6.186923 18.749777 -134 1 4.118697 4.16167 19.924445 -135 2 0.168486 10.031098 15.738364 -136 1 9.834776 5.750065 20.057158 -137 1 4.513739 7.925063 17.284367 -138 1 0.224638 6.311966 18.562 -139 1 4.05173 8.065927 20.327367 -140 1 4.020498 7.877514 14.44079 -141 1 4.143142 1.813412 15.801004 -142 1 2.214548 1.829361 14.565296 -143 2 4.407757 2.318175 18.721975 -144 2 6.016403 3.935276 15.745347 -145 1 6.343375 1.849436 17.205365 -146 2 6.615021 3.988745 18.735217 -147 1 6.455591 1.950789 20.137809 -148 1 6.179932 9.794709 17.21643 -149 2 6.237707 7.849925 15.743301 -150 1 6.151976 5.985244 17.227932 -151 2 6.178229 7.773511 18.829625 -152 1 6.147011 5.845856 20.064817 -153 2 4.124664 9.743815 15.83873 -154 1 8.065185 1.771116 18.726928 -155 1 6.149514 1.938847 14.518073 -156 2 8.136444 6.024316 15.560218 -157 1 8.139342 3.949043 16.901849 -158 1 8.143554 6.219717 18.549219 -159 1 8.181775 3.5232 20.518875 -160 1 1.876074 6.12577 14.691379 -161 2 9.729818 3.920007 18.490075 -162 1 8.23825 8.027751 17.068995 -163 1 4.103417 9.893021 18.750211 -164 1 8.095744 7.73466 20.44646 -165 2 8.348453 1.630886 15.803105 -166 1 0.114526 2.216943 15.877394 -167 2 4.178332 6.016772 21.363439 -168 1 1.899673 9.855866 20.182773 -169 1 0.06894 8.212942 17.306197 -170 1 5.88851 5.844373 14.487209 -171 1 0.059742 4.374953 14.646907 -172 1 3.878323 4.145978 14.489788 -173 2 4.294142 2.069501 21.441214 -174 1 8.064234 9.497999 18.769847 -175 1 0.054546 7.976599 20.116681 -176 1 8.525044 0.101361 14.328798 -177 2 9.906967 7.812697 18.799053 -178 1 2.121141 3.832231 21.274441 -179 2 0.246791 1.874452 21.452019 -180 1 0.500726 0.008693 17.033685 -181 1 6.032205 3.972779 21.459867 -182 1 6.228607 9.827219 20.293439 -183 1 1.999764 9.905509 14.422608 -184 2 0.044761 6.18458 27.221929 -185 1 2.164891 1.954699 22.914632 -186 1 2.035794 3.798225 24.476506 -187 1 2.328794 2.047568 26.040855 -188 2 1.965861 4.051758 27.120895 -189 1 0.39788 0.200226 23.107141 -190 1 2.011846 6.031691 22.819617 -191 2 1.784066 7.880599 24.253767 -192 1 1.950682 5.925284 25.629958 -193 1 2.108877 7.833186 26.877206 -194 2 1.9192 8.201599 21.667898 -195 1 1.939171 2.209822 28.547 -196 1 0.09557 5.722002 24.118636 -197 1 0.059192 4.031101 25.673341 -198 1 4.156274 3.971969 23.108429 -199 2 3.825507 5.899235 24.328013 -200 1 3.962602 4.17038 25.711458 -201 2 4.032842 6.194348 27.234817 -202 2 8.150839 1.460228 21.735164 -203 1 3.925207 7.821015 23.037858 -204 1 6.069434 7.849806 21.58918 -205 1 4.081687 8.179044 25.728661 -206 1 2.137517 -0.00179 27.361868 -207 1 8.039753 0.124328 26.068543 -208 2 4.114742 2.131087 24.2305 -209 1 3.99908 4.281021 28.716402 -210 2 4.144388 2.150469 27.49599 -211 1 6.148998 1.905923 22.975359 -212 2 6.074117 3.917472 24.352374 -213 1 6.069578 2.074776 25.719405 -214 1 6.002174 3.93371 27.186956 -215 1 0.192839 0.413941 26.157945 -216 1 6.145721 5.660607 23.004422 -217 2 6.18359 8.088504 24.428869 -218 1 6.000198 5.825479 25.71821 -219 1 6.173333 7.895994 27.094366 -220 1 3.765773 8.320714 28.630547 -221 2 0.032589 9.821813 27.080523 -222 2 4.122723 9.91071 21.592517 -223 2 8.048219 2.189184 27.563754 -224 1 8.05413 3.580001 22.926534 -225 1 8.342736 5.763964 24.213119 -226 1 8.211594 4.017763 25.861054 -227 2 8.184076 5.933488 27.242654 -228 1 8.118291 7.605214 22.802609 -229 1 8.324479 7.783863 25.586707 -230 1 0.016695 3.877657 22.732209 -231 2 8.078514 1.732391 24.510591 -232 1 1.840212 9.799991 28.612751 -233 1 8.133488 9.896767 24.464749 -234 2 0.259027 2.202193 24.255994 -235 1 0.314216 4.172421 28.718513 -236 1 9.938719 0.110931 27.366007 -237 2 7.9826 5.671003 21.68818 -238 2 8.501796 9.719738 21.94795 -239 1 9.867172 1.961233 25.98457 -240 2 0.147317 6.141791 21.547334 -241 1 5.959987 9.88575 28.446264 -242 1 2.08124 9.932871 25.652862 -243 1 6.215991 9.875565 22.814788 -244 2 9.884 7.985376 27.46384 -245 1 2.053337 6.324696 28.651576 -246 1 6.049775 1.929788 28.696521 -247 2 0.06014 2.237289 27.488449 -248 1 3.934882 0.178228 25.967545 -249 1 9.840405 6.042091 28.967975 -250 2 2.173984 4.036239 30.18994 -251 1 2.138694 1.819959 31.295867 -252 1 1.8032 4.150642 32.867061 -253 1 2.047457 2.163034 34.573733 -254 1 9.757157 5.856956 31.585972 -255 2 1.984761 8.057482 30.442659 -256 1 1.902189 6.299208 31.518263 -257 1 2.00465 7.876566 33.246864 -258 1 2.092474 5.940699 34.381242 -259 1 9.849722 7.582239 35.867784 -260 1 5.975592 5.892618 28.820784 -261 1 7.881925 4.231188 28.715136 -262 2 3.96919 6.108456 30.036646 -263 1 4.304991 4.019067 31.58604 -264 2 3.874978 6.090045 33.013177 -265 1 3.883657 4.012262 34.047762 -266 2 7.971177 9.618775 30.35461 -267 1 4.038509 7.895079 31.563612 -268 2 9.882866 8.060992 32.88089 -269 1 3.852553 7.973326 34.658588 -270 2 8.029513 1.689238 30.31777 -271 1 4.163056 1.923283 30.299358 -272 2 0.30731 9.900525 33.238415 -273 2 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0.193149 4.044633 40.128658 -360 1 0.208035 7.768173 42.967627 -361 1 9.743918 7.677695 41.398408 -362 1 4.262636 0.235264 37.428049 -363 1 8.043101 8.089437 43.017835 -364 1 10.040909 5.794271 40.133159 -365 1 4.408416 0.116462 40.438985 -366 1 4.023578 4.299548 42.858497 -367 1 5.738192 6.080328 42.916263 -368 2 0.095082 9.809621 39.101012 -369 2 2.214579 0.240932 36.189444 -370 1 5.84047 3.923468 36.042476 -371 1 0.100734 0.195132 37.583149 -372 1 9.981436 1.84605 40.456977 -373 2 0.100733 6.115963 38.581553 -374 1 6.330599 0.057798 41.9442 -375 1 2.035748 9.928114 40.400686 -376 2 2.028957 12.029791 4.343529 -377 2 1.832717 12.0538 1.526233 -378 1 2.470958 13.791291 2.764359 -379 1 2.300685 15.961461 4.291057 -380 1 2.060136 13.885327 5.519295 -381 1 5.834238 10.070177 2.927694 -382 2 1.886408 16.065865 1.66092 -383 1 2.119671 18.096749 3.047313 -384 1 2.163548 18.168685 5.762644 -385 1 10.050827 19.899402 1.574428 -386 1 9.948295 15.901995 1.529421 -387 1 0.210418 11.651505 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1.962857 26.015373 37.239011 -1819 1 1.855742 27.865871 38.783671 -1820 1 1.946136 26.114415 40.445845 -1821 2 1.342698 28.356759 41.677946 -1822 1 3.866247 20.162337 40.622125 -1823 2 3.812973 22.128926 36.114766 -1824 2 3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 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-5629 1 32.168293 24.104265 42.975893 -5630 1 35.411443 29.813844 38.643913 -5631 2 37.976528 20.120682 38.533653 -5632 1 39.779362 30.230874 4.652211 -5633 1 29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_cool/lammps.in b/examples/cauchystat/NiAl_cool/lammps.in deleted file mode 100644 index 4aa5d327a9..0000000000 --- a/examples/cauchystat/NiAl_cool/lammps.in +++ /dev/null @@ -1,45 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 2400.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 1200.0 1200.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 1200.0 300.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z -2800.0 -2800.0 0.1 couple none cauchystat 0.001 yes - -run 100000 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/input.dat b/examples/cauchystat/NiAl_slow_stretch_CS/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_CS/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 0.143509 -52 1 9.864584 8.16224 1.516273 -53 1 0.029687 7.997328 3.090548 -54 1 0.158584 7.813035 5.663186 -55 1 6.149844 9.939956 0.040852 -56 1 1.871208 1.766851 8.960428 -57 2 2.233107 3.807827 10.095989 -58 1 1.960237 1.933156 11.733738 -59 1 2.028536 4.090031 13.399625 -60 2 0.096818 1.982978 13.367683 -61 1 1.962538 5.967991 8.575587 -62 2 1.779869 8.006286 9.997749 -63 1 2.261369 6.075808 11.262585 -64 1 1.878689 7.795749 12.973992 -65 1 8.066595 6.091936 7.32151 -66 2 6.004471 8.10958 7.337536 -67 2 3.807826 9.773306 13.107995 -68 2 3.628292 2.338356 7.627483 -69 1 4.142245 4.127148 8.640624 -70 2 4.430475 5.841591 10.077295 -71 1 3.968136 4.281892 11.552649 -72 2 3.926926 6.059939 13.034315 -73 1 4.163584 8.009554 8.875445 -74 1 3.841536 8.095992 11.564038 -75 1 1.972543 4.098752 7.26509 -76 1 9.833961 8.179066 10.053046 -77 1 3.959427 0.070701 8.628349 -78 1 4.000206 1.99734 10.467815 -79 1 0.175393 5.813256 10.208259 -80 2 3.991668 2.115114 12.987731 -81 2 8.056411 2.098025 12.865242 -82 1 5.64748 2.156225 8.497216 -83 2 6.159432 4.014865 10.196613 -84 1 6.214032 2.165249 11.651601 -85 1 5.856347 3.961477 13.023239 -86 1 7.948437 0.352004 11.304002 -87 2 0.129981 2.04383 7.39824 -88 1 6.181909 5.856377 8.431434 -89 1 5.991539 7.847191 10.091845 -90 1 5.975418 5.816241 11.895283 -91 1 5.86549 8.043369 13.028812 -92 2 4.166236 6.085137 7.231975 -93 1 0.439458 3.829864 11.550798 -94 2 0.21596 5.973334 12.667734 -95 1 10.017517 5.823156 11.545694 -96 1 8.076092 4.274718 8.540188 -97 2 7.924969 6.011881 10.326107 -98 1 8.12022 3.959556 11.608595 -99 1 8.110671 6.08702 13.353502 -100 1 8.135035 2.224763 9.76071 -101 1 8.056404 8.04948 8.608732 -102 1 7.867682 7.986347 11.444105 -103 1 0.057722 3.824193 8.62711 -104 1 9.981584 4.247366 7.362993 -105 2 4.013801 9.873296 9.982524 -106 1 2.329565 8.116478 7.435377 -107 2 5.950495 0.34488 9.79838 -108 1 4.334027 0.076447 11.746114 -109 2 7.945804 9.995075 13.009688 -110 1 2.027284 10.048274 11.752786 -111 2 7.985809 2.177851 7.348854 -112 2 0.227187 9.715111 13.080145 -113 1 4.369771 0.043973 14.298992 -114 1 9.913252 6.303629 8.785055 -115 1 7.984689 3.996322 14.285297 -116 1 6.286022 9.901661 11.434457 -117 2 9.978329 0.129998 10.093528 -118 2 9.898021 7.994926 13.146433 -119 1 2.438629 0.033347 18.603552 -120 2 2.19485 3.927092 15.921048 -121 1 2.266036 2.0106 17.298124 -122 2 2.190625 4.002775 18.808528 -123 1 2.529808 1.858131 19.802924 -124 1 2.121536 8.100548 15.903723 -125 1 1.999174 5.945764 17.409821 -126 2 2.399752 8.317077 18.513998 -127 1 2.085018 6.322971 20.123548 -128 1 0.132331 7.834943 14.417244 -129 2 0.191888 2.055829 18.456008 -130 1 8.035826 8.278124 14.487514 -131 2 3.964165 5.965398 16.034244 -132 1 3.977251 4.106829 17.287135 -133 1 4.083409 6.186923 18.749777 -134 1 4.118697 4.16167 19.924445 -135 2 0.168486 10.031098 15.738364 -136 1 9.834776 5.750065 20.057158 -137 1 4.513739 7.925063 17.284367 -138 1 0.224638 6.311966 18.562 -139 1 4.05173 8.065927 20.327367 -140 1 4.020498 7.877514 14.44079 -141 1 4.143142 1.813412 15.801004 -142 1 2.214548 1.829361 14.565296 -143 2 4.407757 2.318175 18.721975 -144 2 6.016403 3.935276 15.745347 -145 1 6.343375 1.849436 17.205365 -146 2 6.615021 3.988745 18.735217 -147 1 6.455591 1.950789 20.137809 -148 1 6.179932 9.794709 17.21643 -149 2 6.237707 7.849925 15.743301 -150 1 6.151976 5.985244 17.227932 -151 2 6.178229 7.773511 18.829625 -152 1 6.147011 5.845856 20.064817 -153 2 4.124664 9.743815 15.83873 -154 1 8.065185 1.771116 18.726928 -155 1 6.149514 1.938847 14.518073 -156 2 8.136444 6.024316 15.560218 -157 1 8.139342 3.949043 16.901849 -158 1 8.143554 6.219717 18.549219 -159 1 8.181775 3.5232 20.518875 -160 1 1.876074 6.12577 14.691379 -161 2 9.729818 3.920007 18.490075 -162 1 8.23825 8.027751 17.068995 -163 1 4.103417 9.893021 18.750211 -164 1 8.095744 7.73466 20.44646 -165 2 8.348453 1.630886 15.803105 -166 1 0.114526 2.216943 15.877394 -167 2 4.178332 6.016772 21.363439 -168 1 1.899673 9.855866 20.182773 -169 1 0.06894 8.212942 17.306197 -170 1 5.88851 5.844373 14.487209 -171 1 0.059742 4.374953 14.646907 -172 1 3.878323 4.145978 14.489788 -173 2 4.294142 2.069501 21.441214 -174 1 8.064234 9.497999 18.769847 -175 1 0.054546 7.976599 20.116681 -176 1 8.525044 0.101361 14.328798 -177 2 9.906967 7.812697 18.799053 -178 1 2.121141 3.832231 21.274441 -179 2 0.246791 1.874452 21.452019 -180 1 0.500726 0.008693 17.033685 -181 1 6.032205 3.972779 21.459867 -182 1 6.228607 9.827219 20.293439 -183 1 1.999764 9.905509 14.422608 -184 2 0.044761 6.18458 27.221929 -185 1 2.164891 1.954699 22.914632 -186 1 2.035794 3.798225 24.476506 -187 1 2.328794 2.047568 26.040855 -188 2 1.965861 4.051758 27.120895 -189 1 0.39788 0.200226 23.107141 -190 1 2.011846 6.031691 22.819617 -191 2 1.784066 7.880599 24.253767 -192 1 1.950682 5.925284 25.629958 -193 1 2.108877 7.833186 26.877206 -194 2 1.9192 8.201599 21.667898 -195 1 1.939171 2.209822 28.547 -196 1 0.09557 5.722002 24.118636 -197 1 0.059192 4.031101 25.673341 -198 1 4.156274 3.971969 23.108429 -199 2 3.825507 5.899235 24.328013 -200 1 3.962602 4.17038 25.711458 -201 2 4.032842 6.194348 27.234817 -202 2 8.150839 1.460228 21.735164 -203 1 3.925207 7.821015 23.037858 -204 1 6.069434 7.849806 21.58918 -205 1 4.081687 8.179044 25.728661 -206 1 2.137517 -0.00179 27.361868 -207 1 8.039753 0.124328 26.068543 -208 2 4.114742 2.131087 24.2305 -209 1 3.99908 4.281021 28.716402 -210 2 4.144388 2.150469 27.49599 -211 1 6.148998 1.905923 22.975359 -212 2 6.074117 3.917472 24.352374 -213 1 6.069578 2.074776 25.719405 -214 1 6.002174 3.93371 27.186956 -215 1 0.192839 0.413941 26.157945 -216 1 6.145721 5.660607 23.004422 -217 2 6.18359 8.088504 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8.515126 26.113194 32.84505 -1794 1 7.87091 24.018792 34.546662 -1795 1 5.909818 25.850381 28.937903 -1796 1 1.855525 29.676343 34.402837 -1797 2 1.806439 20.090666 33.039472 -1798 1 7.815372 27.873969 28.973443 -1799 1 -0.02518 25.867262 33.08217 -1800 1 3.939606 30.030686 30.487508 -1801 2 9.865144 23.649709 33.392389 -1802 2 5.779526 24.002128 35.664124 -1803 1 4.247465 25.982549 35.80953 -1804 1 0.012022 24.158979 31.494615 -1805 1 5.845287 29.969937 34.69315 -1806 2 8.436976 26.046465 35.817561 -1807 1 7.795622 29.898607 30.128644 -1808 2 7.768617 22.215251 35.856895 -1809 2 7.93569 29.886699 33.196602 -1810 1 9.883607 29.838353 28.975335 -1811 1 1.946835 22.280384 43.066776 -1812 1 1.809398 21.863784 37.34337 -1813 1 1.976036 23.841911 38.755625 -1814 1 1.767727 21.824198 40.56452 -1815 2 2.083742 24.029053 41.450421 -1816 1 7.673731 20.199299 40.455877 -1817 1 3.883739 20.063979 37.43537 -1818 1 1.962857 26.015373 37.239011 -1819 1 1.855742 27.865871 38.783671 -1820 1 1.946136 26.114415 40.445845 -1821 2 1.342698 28.356759 41.677946 -1822 1 3.866247 20.162337 40.622125 -1823 2 3.812973 22.128926 36.114766 -1824 2 3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 33.832167 20.618167 -2038 1 6.042072 33.77268 14.335557 -2039 1 6.090957 37.771252 17.365844 -2040 1 9.965189 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29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in b/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in deleted file mode 100644 index e90bd9f3a9..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_CS/lammps.in +++ /dev/null @@ -1,45 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 1000.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none cauchystat 0.001 yes - -run 350000 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/input.dat b/examples/cauchystat/NiAl_slow_stretch_PR/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_PR/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 0.143509 -52 1 9.864584 8.16224 1.516273 -53 1 0.029687 7.997328 3.090548 -54 1 0.158584 7.813035 5.663186 -55 1 6.149844 9.939956 0.040852 -56 1 1.871208 1.766851 8.960428 -57 2 2.233107 3.807827 10.095989 -58 1 1.960237 1.933156 11.733738 -59 1 2.028536 4.090031 13.399625 -60 2 0.096818 1.982978 13.367683 -61 1 1.962538 5.967991 8.575587 -62 2 1.779869 8.006286 9.997749 -63 1 2.261369 6.075808 11.262585 -64 1 1.878689 7.795749 12.973992 -65 1 8.066595 6.091936 7.32151 -66 2 6.004471 8.10958 7.337536 -67 2 3.807826 9.773306 13.107995 -68 2 3.628292 2.338356 7.627483 -69 1 4.142245 4.127148 8.640624 -70 2 4.430475 5.841591 10.077295 -71 1 3.968136 4.281892 11.552649 -72 2 3.926926 6.059939 13.034315 -73 1 4.163584 8.009554 8.875445 -74 1 3.841536 8.095992 11.564038 -75 1 1.972543 4.098752 7.26509 -76 1 9.833961 8.179066 10.053046 -77 1 3.959427 0.070701 8.628349 -78 1 4.000206 1.99734 10.467815 -79 1 0.175393 5.813256 10.208259 -80 2 3.991668 2.115114 12.987731 -81 2 8.056411 2.098025 12.865242 -82 1 5.64748 2.156225 8.497216 -83 2 6.159432 4.014865 10.196613 -84 1 6.214032 2.165249 11.651601 -85 1 5.856347 3.961477 13.023239 -86 1 7.948437 0.352004 11.304002 -87 2 0.129981 2.04383 7.39824 -88 1 6.181909 5.856377 8.431434 -89 1 5.991539 7.847191 10.091845 -90 1 5.975418 5.816241 11.895283 -91 1 5.86549 8.043369 13.028812 -92 2 4.166236 6.085137 7.231975 -93 1 0.439458 3.829864 11.550798 -94 2 0.21596 5.973334 12.667734 -95 1 10.017517 5.823156 11.545694 -96 1 8.076092 4.274718 8.540188 -97 2 7.924969 6.011881 10.326107 -98 1 8.12022 3.959556 11.608595 -99 1 8.110671 6.08702 13.353502 -100 1 8.135035 2.224763 9.76071 -101 1 8.056404 8.04948 8.608732 -102 1 7.867682 7.986347 11.444105 -103 1 0.057722 3.824193 8.62711 -104 1 9.981584 4.247366 7.362993 -105 2 4.013801 9.873296 9.982524 -106 1 2.329565 8.116478 7.435377 -107 2 5.950495 0.34488 9.79838 -108 1 4.334027 0.076447 11.746114 -109 2 7.945804 9.995075 13.009688 -110 1 2.027284 10.048274 11.752786 -111 2 7.985809 2.177851 7.348854 -112 2 0.227187 9.715111 13.080145 -113 1 4.369771 0.043973 14.298992 -114 1 9.913252 6.303629 8.785055 -115 1 7.984689 3.996322 14.285297 -116 1 6.286022 9.901661 11.434457 -117 2 9.978329 0.129998 10.093528 -118 2 9.898021 7.994926 13.146433 -119 1 2.438629 0.033347 18.603552 -120 2 2.19485 3.927092 15.921048 -121 1 2.266036 2.0106 17.298124 -122 2 2.190625 4.002775 18.808528 -123 1 2.529808 1.858131 19.802924 -124 1 2.121536 8.100548 15.903723 -125 1 1.999174 5.945764 17.409821 -126 2 2.399752 8.317077 18.513998 -127 1 2.085018 6.322971 20.123548 -128 1 0.132331 7.834943 14.417244 -129 2 0.191888 2.055829 18.456008 -130 1 8.035826 8.278124 14.487514 -131 2 3.964165 5.965398 16.034244 -132 1 3.977251 4.106829 17.287135 -133 1 4.083409 6.186923 18.749777 -134 1 4.118697 4.16167 19.924445 -135 2 0.168486 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9.972938 20.0169 27.489172 -1716 1 5.703997 25.711756 23.09432 -1717 2 6.280153 27.688392 24.474129 -1718 1 5.849202 25.758661 25.982363 -1719 2 5.933837 27.749401 27.395382 -1720 1 3.845896 20.13447 26.326059 -1721 1 1.926669 29.939905 28.626722 -1722 1 7.922929 22.1633 24.335514 -1723 2 8.344669 22.25109 27.215609 -1724 2 8.071558 26.117467 21.751054 -1725 1 7.968057 24.030988 22.727487 -1726 1 7.880729 25.822015 24.453191 -1727 1 7.761149 24.101212 25.874457 -1728 2 8.001074 25.678691 27.331612 -1729 1 8.199395 27.998508 23.147257 -1730 1 7.958944 27.762717 25.92964 -1731 2 6.105711 19.923887 27.319612 -1732 2 8.311788 29.835697 27.460372 -1733 1 0.010508 25.892668 24.309353 -1734 1 8.223805 20.060932 22.851601 -1735 1 8.056356 20.284564 28.761815 -1736 1 9.690116 27.803495 27.615456 -1737 1 9.827582 22.075609 22.638185 -1738 1 0.04681 27.870388 25.583825 -1739 2 1.854514 20.151336 27.561133 -1740 1 8.263011 20.002518 25.592661 -1741 1 4.010108 28.120308 28.682348 -1742 1 4.038857 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31.838347 -1770 2 9.854146 28.058626 30.296512 -1771 1 3.779252 28.116412 34.495303 -1772 1 9.896008 23.604726 30.76787 -1773 1 5.834675 29.939037 28.667512 -1774 2 5.776089 24.020213 30.371621 -1775 1 5.904354 22.03533 31.674341 -1776 2 5.555846 24.041033 33.033625 -1777 1 5.320865 21.956109 34.328935 -1778 1 4.014827 24.047016 29.023606 -1779 1 8.135704 24.045338 28.967134 -1780 2 5.838501 28.161605 30.300142 -1781 1 6.028928 25.762962 31.778482 -1782 2 5.949245 27.840682 33.103347 -1783 1 6.362363 25.902461 34.39925 -1784 1 7.81058 20.070316 34.587706 -1785 2 9.903459 27.99613 33.001775 -1786 1 0.232461 28.190603 28.813738 -1787 2 8.234656 21.917561 30.419501 -1788 2 7.904954 21.779034 32.964622 -1789 1 7.852524 27.919044 34.569765 -1790 1 7.595396 28.048353 31.625959 -1791 2 7.925112 25.887627 30.394049 -1792 1 7.728644 23.97055 31.916084 -1793 1 8.515126 26.113194 32.84505 -1794 1 7.87091 24.018792 34.546662 -1795 1 5.909818 25.850381 28.937903 -1796 1 1.855525 29.676343 34.402837 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3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 33.832167 20.618167 -2038 1 6.042072 33.77268 14.335557 -2039 1 6.090957 37.771252 17.365844 -2040 1 9.965189 29.988789 20.309186 -2041 1 6.076905 37.611337 20.045471 -2042 1 5.896032 30.00014 17.243068 -2043 1 8.07936 33.904732 15.859046 -2044 1 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31.7757 20.059463 34.518741 -5504 2 31.689207 21.887308 32.975541 -5505 2 39.805981 25.795509 35.838343 -5506 1 37.74723 21.903725 28.960526 -5507 1 31.979939 26.07293 30.17699 -5508 1 32.004898 23.95945 31.44988 -5509 2 31.974772 25.933622 32.803723 -5510 1 32.040506 24.042768 34.357335 -5511 1 37.739832 27.907443 30.245666 -5512 1 32.044626 28.118447 31.454017 -5513 1 31.654444 28.014414 34.509235 -5514 1 34.138301 27.997212 35.896313 -5515 1 31.889366 20.004044 28.761331 -5516 1 39.835262 22.07408 33.089516 -5517 2 34.007603 23.908774 30.342078 -5518 1 33.740263 21.868589 31.78797 -5519 1 33.991626 24.018147 32.935314 -5520 1 33.671435 22.23316 34.4639 -5521 1 37.963203 26.127816 33.948218 -5522 2 35.671548 29.887379 30.006429 -5523 1 33.829651 28.102906 29.943869 -5524 1 33.787523 26.067977 31.577331 -5525 2 33.715682 28.130095 33.162643 -5526 1 33.802101 26.210103 34.202265 -5527 1 37.730482 22.197376 34.403749 -5528 1 35.831101 21.95767 30.135533 -5529 2 37.999963 23.981171 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37.808939 25.88862 28.786806 -5557 2 37.605151 20.062234 30.298688 -5558 1 39.683146 24.074149 28.774708 -5559 2 39.707573 22.163726 35.729637 -5560 2 35.837795 29.959675 33.198016 -5561 1 37.531197 29.956826 31.453986 -5562 2 39.738624 29.728913 38.753431 -5563 1 30.041991 21.54866 43.088993 -5564 1 30.04925 20.092756 36.030677 -5565 1 30.104198 22.099525 40.482417 -5566 2 32.166095 22.126699 39.089437 -5567 1 31.30678 29.835939 38.614314 -5568 2 32.154498 22.033941 41.947583 -5569 2 31.750661 22.180652 36.030577 -5570 1 32.223184 23.946743 37.571147 -5571 2 31.857028 25.930615 38.61725 -5572 1 31.807569 24.008036 40.432686 -5573 1 31.912421 25.941854 41.820678 -5574 1 31.963997 27.922257 37.038409 -5575 1 31.654875 27.878145 40.187242 -5576 1 35.955999 28.067776 42.957294 -5577 2 34.231791 20.028899 42.029044 -5578 1 33.922224 22.241081 37.17316 -5579 2 34.125087 24.143446 39.010304 -5580 1 33.997499 22.06184 40.374786 -5581 1 34.225665 24.069461 41.736873 -5582 1 33.932104 25.893531 37.519827 -5583 2 33.77329 27.943689 38.48262 -5584 1 33.713028 25.960392 40.09306 -5585 2 33.759151 27.899985 41.583325 -5586 2 33.689627 20.140057 36.219908 -5587 2 36.007824 22.144071 36.071922 -5588 2 37.620658 27.864602 38.755932 -5589 1 39.738066 23.868111 40.35193 -5590 1 36.044603 22.198895 38.939329 -5591 1 33.554331 29.877621 40.218971 -5592 2 36.210984 22.124513 41.901686 -5593 2 38.321777 20.14745 42.021594 -5594 1 35.891168 24.174352 37.042395 -5595 1 35.94011 25.975562 38.850673 -5596 1 36.086096 23.949456 40.287057 -5597 2 35.791035 25.814753 41.294699 -5598 1 38.121169 25.85346 40.303076 -5599 1 39.766821 22.077842 41.533013 -5600 1 35.898072 27.608031 37.346086 -5601 1 35.536703 27.971258 40.062924 -5602 1 37.725397 25.89497 37.190171 -5603 2 37.79448 28.357372 41.583156 -5604 1 32.130663 20.179465 40.490265 -5605 1 37.805212 22.189132 37.454434 -5606 2 37.845302 23.980917 38.951707 -5607 1 38.018734 22.01441 40.25018 -5608 1 37.998999 23.83693 41.969539 -5609 1 32.000064 20.176196 37.541736 -5610 2 37.944544 27.863124 35.858277 -5611 1 39.781907 29.831429 35.898085 -5612 2 35.490384 29.962999 41.453455 -5613 1 39.758098 24.039153 37.528235 -5614 2 39.892583 25.906438 41.854944 -5615 1 36.285268 19.999603 40.745261 -5616 2 30.09655 24.022449 41.945798 -5617 2 39.993697 25.996395 38.728838 -5618 1 37.81422 26.290042 42.848087 -5619 2 30.055901 19.935486 38.573149 -5620 1 37.973864 20.290243 36.046389 -5621 1 39.678251 27.704428 37.302745 -5622 2 39.966918 21.895199 38.767152 -5623 1 39.609699 27.894456 40.148854 -5624 1 35.857722 20.273774 37.567161 -5625 2 31.876516 29.975478 41.679184 -5626 2 29.990823 24.134634 38.782012 -5627 1 30.110123 28.422528 35.957979 -5628 1 30.166791 21.94758 37.4415 -5629 1 32.168293 24.104265 42.975893 -5630 1 35.411443 29.813844 38.643913 -5631 2 37.976528 20.120682 38.533653 -5632 1 39.779362 30.230874 4.652211 -5633 1 29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in b/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in deleted file mode 100644 index 93840793b8..0000000000 --- a/examples/cauchystat/NiAl_slow_stretch_PR/lammps.in +++ /dev/null @@ -1,45 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 1000.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none - -dump 1 all cfg 5000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 500.0 500.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -14000.0 0.1 couple none - -run 350000 diff --git a/examples/cauchystat/NiAl_stretch/input.dat b/examples/cauchystat/NiAl_stretch/input.dat deleted file mode 100644 index 3b99f3ea8f..0000000000 --- a/examples/cauchystat/NiAl_stretch/input.dat +++ /dev/null @@ -1,6009 +0,0 @@ -Position data for MD simulation - -6000 atoms -2 atom types -0.0000 39.972658977840510 xlo xhi -0.0000 39.970082402467646 ylo yhi -0.0000 43.077168594479417 zlo zhi -Atoms - -1 1 2.265603 1.699233 2.96682 -2 2 2.147625 3.958175 4.336466 -3 1 1.997414 2.08615 5.681268 -4 2 6.222234 0.12344 4.55833 -5 1 4.247865 9.8684 7.188432 -6 2 2.226404 4.008191 1.332846 -7 1 2.558125 5.881235 2.799624 -8 2 2.112892 8.008518 4.084836 -9 1 2.366112 6.194696 5.83623 -10 2 0.308528 9.773154 7.249786 -11 1 1.861699 8.008727 1.634831 -12 2 0.245314 5.864464 4.508327 -13 1 8.139953 -0.02424 5.747139 -14 1 0.178338 3.676069 2.91793 -15 2 0.021903 9.933735 1.645872 -16 1 4.094944 3.990727 2.989711 -17 2 4.25173 6.125247 4.299378 -18 1 4.004975 4.261809 5.650881 -19 2 4.233414 9.883798 4.412874 -20 2 4.158657 5.985987 1.452914 -21 1 3.943003 7.917155 2.809851 -22 1 4.013002 8.032118 5.709128 -23 1 3.913817 0.208102 0.200173 -24 2 4.11186 2.115952 4.39711 -25 1 4.091794 8.080277 0.383691 -26 1 8.239262 4.128528 0.14417 -27 1 4.164942 2.294329 1.435205 -28 1 6.018476 2.048784 2.978318 -29 1 6.189263 4.123374 4.429365 -30 1 5.731913 2.039386 5.760723 -31 2 8.125123 2.396376 4.334063 -32 2 5.956145 3.961461 1.710606 -33 1 6.097732 6.223054 3.105619 -34 2 6.260701 8.269814 4.403081 -35 1 6.135592 6.191014 6.014208 -36 2 6.118481 0.280536 1.660297 -37 2 5.95371 8.134065 1.459117 -38 1 8.112 7.978937 6.025785 -39 1 8.230735 0.317331 0.287501 -40 1 7.984577 0.451106 2.876758 -41 1 8.121358 4.469963 3.000969 -42 2 8.0024 6.398776 4.506808 -43 1 8.265498 4.145515 5.950951 -44 1 8.093687 2.336039 1.599762 -45 2 7.786786 6.082031 1.369435 -46 1 8.051625 8.388788 2.947011 -47 2 1.887169 0.10205 1.232231 -48 1 3.814096 0.184819 2.93152 -49 2 5.999738 4.024912 6.895817 -50 1 0.20906 5.67262 1.62315 -51 1 2.22916 6.007717 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35.664124 -1803 1 4.247465 25.982549 35.80953 -1804 1 0.012022 24.158979 31.494615 -1805 1 5.845287 29.969937 34.69315 -1806 2 8.436976 26.046465 35.817561 -1807 1 7.795622 29.898607 30.128644 -1808 2 7.768617 22.215251 35.856895 -1809 2 7.93569 29.886699 33.196602 -1810 1 9.883607 29.838353 28.975335 -1811 1 1.946835 22.280384 43.066776 -1812 1 1.809398 21.863784 37.34337 -1813 1 1.976036 23.841911 38.755625 -1814 1 1.767727 21.824198 40.56452 -1815 2 2.083742 24.029053 41.450421 -1816 1 7.673731 20.199299 40.455877 -1817 1 3.883739 20.063979 37.43537 -1818 1 1.962857 26.015373 37.239011 -1819 1 1.855742 27.865871 38.783671 -1820 1 1.946136 26.114415 40.445845 -1821 2 1.342698 28.356759 41.677946 -1822 1 3.866247 20.162337 40.622125 -1823 2 3.812973 22.128926 36.114766 -1824 2 3.760552 22.028975 39.129353 -1825 1 0.120133 23.847195 42.944885 -1826 2 4.069006 22.075437 41.863068 -1827 1 5.907632 20.36903 38.501592 -1828 1 7.614067 27.968649 40.109559 -1829 1 3.897056 23.931653 37.406176 -1830 2 3.67424 25.831572 38.858188 -1831 1 3.697155 23.98423 40.178372 -1832 1 3.958999 25.902285 41.773782 -1833 1 9.702453 23.999789 36.048473 -1834 1 3.862301 28.11303 37.453615 -1835 1 3.835868 28.048802 40.57469 -1836 2 5.854804 27.776995 36.005821 -1837 1 2.018496 25.837414 42.987148 -1838 1 9.960693 25.630934 40.389307 -1839 1 5.93268 22.351558 37.363635 -1840 2 5.893761 24.161725 38.918752 -1841 1 5.808679 22.051292 40.511129 -1842 2 5.792864 24.116392 41.554559 -1843 1 9.64084 21.675057 37.276932 -1844 1 7.878713 27.9153 37.259426 -1845 1 6.175937 25.901323 37.471311 -1846 2 5.668787 27.931006 38.872038 -1847 1 5.833656 25.947867 40.073284 -1848 1 5.883119 28.188772 41.564271 -1849 1 1.968623 29.760132 37.440712 -1850 1 9.720776 21.931094 39.953354 -1851 2 7.71657 22.068573 38.940437 -1852 2 7.898218 26.165005 41.361678 -1853 2 8.069464 22.281116 41.639197 -1854 1 7.671941 23.931719 37.325285 -1855 2 8.224025 25.910081 38.501705 -1856 1 7.708054 24.12057 40.424826 -1857 1 3.73122 28.006194 42.903257 -1858 2 5.75438 20.111404 41.853219 -1859 1 9.831402 27.825768 38.818019 -1860 1 7.702614 27.990192 42.759806 -1861 1 7.820889 20.318748 42.936774 -1862 1 1.696378 24.07867 36.051323 -1863 2 1.929861 28.112364 36.261692 -1864 2 5.747452 20.123867 36.071437 -1865 2 9.856877 23.914266 38.695016 -1866 2 7.756468 29.813429 38.680181 -1867 1 7.682461 20.159018 37.348845 -1868 2 9.776865 19.989829 38.744389 -1869 1 9.815791 23.652977 41.622566 -1870 1 7.858893 24.330568 42.982576 -1871 2 8.002454 29.899258 41.430193 -1872 1 0.077683 20.128085 37.436998 -1873 2 1.626697 20.07364 41.83293 -1874 1 1.777573 31.918884 4.516148 -1875 1 0.224503 39.97377 2.747323 -1876 1 2.112303 39.817069 4.528393 -1877 2 1.981899 32.150865 1.347891 -1878 1 2.322442 33.979858 3.19387 -1879 2 2.096374 36.191635 4.230691 -1880 1 1.999648 34.152278 5.938815 -1881 1 1.73114 30.291033 2.935219 -1882 1 3.665367 29.983954 1.275677 -1883 2 1.943018 36.004664 1.697384 -1884 1 2.019378 38.176143 2.972324 -1885 1 2.19126 37.889176 5.917314 -1886 1 0.019605 35.984478 3.104091 -1887 2 7.787834 30.403461 4.344497 -1888 1 6.050812 33.918162 -0.027918 -1889 1 3.814711 31.691419 2.816277 -1890 2 4.20332 33.715468 4.180703 -1891 1 3.914581 32.066382 5.971622 -1892 2 3.895933 33.805468 1.20281 -1893 1 4.340385 35.802877 2.943593 -1894 1 4.271659 37.949305 4.314292 -1895 1 4.068788 35.686982 5.513423 -1896 2 4.190929 37.662517 7.182865 -1897 2 4.200636 38.226632 1.691189 -1898 1 9.716958 31.962759 4.249426 -1899 1 5.810481 32.019245 4.382481 -1900 1 5.938979 35.885235 7.16864 -1901 1 0.267384 35.760048 6.061532 -1902 2 6.018619 31.95181 1.612974 -1903 1 5.938914 34.057443 2.77635 -1904 2 6.183116 36.065698 4.376274 -1905 1 6.089476 34.019022 5.411901 -1906 1 6.359106 35.990867 1.578601 -1907 1 6.152011 38.058648 2.943561 -1908 1 5.711164 30.034724 2.988084 -1909 1 6.045542 37.798257 5.727308 -1910 1 8.009398 36.153578 0.053676 -1911 1 0.238276 33.896375 4.533811 -1912 1 7.902329 32.340963 2.922426 -1913 2 8.222407 34.13168 4.116176 -1914 1 7.936717 32.22354 5.888103 -1915 2 8.123641 38.41175 1.891536 -1916 2 7.927555 34.06589 1.21075 -1917 1 8.412195 35.913547 2.85742 -1918 1 8.139566 38.142702 4.120627 -1919 1 8.317254 36.194514 5.407003 -1920 1 4.034964 36.04412 0.47011 -1921 2 3.83481 30.240395 4.561724 -1922 2 0.249553 38.107374 7.140438 -1923 1 2.126706 37.874136 0.15149 -1924 1 9.770714 33.872567 5.735309 -1925 1 7.651907 31.89674 -0.001589 -1926 1 6.265497 38.190114 0.387488 -1927 2 0.091323 38.034686 1.579889 -1928 1 6.013525 30.091058 5.903567 -1929 2 9.613745 31.989409 1.558474 -1930 1 9.893134 38.099463 -0.000176 -1931 1 0.012372 34.088485 1.353111 -1932 1 1.957372 34.025261 0.135755 -1933 1 9.930552 30.036571 0.064988 -1934 1 1.356847 30.09059 0.587218 -1935 2 2.165378 39.90345 7.155948 -1936 1 9.928802 38.103943 5.693619 -1937 1 4.231897 39.892291 5.78739 -1938 2 3.93426 34.036259 7.069656 -1939 2 2.074177 32.270109 10.089125 -1940 1 3.932043 30.108354 7.345143 -1941 2 1.820986 31.836134 13.124076 -1942 1 1.929382 34.316614 8.776464 -1943 2 2.083627 36.058658 10.081855 -1944 1 1.997221 33.916084 11.577718 -1945 1 2.267799 35.662279 13.073333 -1946 2 4.209744 30.111608 9.908398 -1947 1 2.104601 38.082098 8.735584 -1948 2 8.24053 38.05696 7.216926 -1949 1 2.109203 38.067126 11.734018 -1950 2 0.042241 38.005125 10.32451 -1951 1 1.957287 39.865839 10.426779 -1952 2 8.203196 30.05132 9.912922 -1953 1 2.246349 30.143579 11.639665 -1954 1 4.199959 32.106503 8.70465 -1955 1 3.976417 34.112906 10.198306 -1956 1 3.884958 31.967651 11.562891 -1957 2 4.063522 34.032621 13.004991 -1958 1 4.232266 36.19468 8.962151 -1959 2 4.097197 38.230412 10.13239 -1960 1 4.118617 35.849094 11.679739 -1961 2 4.350691 37.885411 12.898671 -1962 1 6.201046 32.417633 10.15369 -1963 2 5.816252 31.722772 13.101456 -1964 1 6.157578 39.769939 7.197304 -1965 1 6.184596 34.126547 8.504052 -1966 2 6.346713 35.703957 10.195727 -1967 1 6.288059 33.992499 11.799552 -1968 1 6.483281 35.967443 12.860859 -1969 2 7.835082 34.145462 7.179037 -1970 1 6.256423 37.691882 8.993285 -1971 1 6.2337 37.988064 11.537765 -1972 2 9.772215 31.919829 7.180665 -1973 1 7.981132 32.165581 14.333143 -1974 1 2.309997 36.061233 7.359038 -1975 1 4.433034 36.045633 14.35862 -1976 1 7.955328 32.223129 8.507808 -1977 2 8.286523 34.141907 10.013388 -1978 1 7.939052 31.949186 11.600717 -1979 1 8.104476 34.231193 13.030137 -1980 2 1.884476 31.865234 7.19113 -1981 1 8.333692 36.082489 8.414603 -1982 2 8.168537 38.03579 10.329742 -1983 1 8.420403 35.985684 11.517078 -1984 1 8.327179 38.029547 12.910471 -1985 2 6.20532 31.903657 7.381951 -1986 2 0.085009 37.638839 13.154459 -1987 1 7.552329 30.251663 13.212821 -1988 2 2.355047 39.830169 13.072665 -1989 1 0.148785 31.885164 11.209718 -1990 1 1.848807 30.245173 8.940225 -1991 1 0.166389 36.076965 8.575072 -1992 1 5.894085 30.228735 11.200379 -1993 1 0.232408 36.202468 11.578646 -1994 1 2.4752 37.687884 14.341623 -1995 1 0.334254 39.866494 8.663952 -1996 1 0.04027 39.756099 11.961945 -1997 1 0.083418 34.195005 10.175316 -1998 2 0.043097 34.005541 7.193221 -1999 2 0.052476 33.834131 12.929227 -2000 1 8.114393 39.929142 8.406226 -2001 1 6.281515 37.719535 14.225496 -2002 2 9.768912 32.130689 12.866513 -2003 1 9.864669 32.192496 10.045288 -2004 1 0.028148 32.153045 8.783822 -2005 2 6.417236 39.879341 13.202851 -2006 1 8.005375 39.836615 20.349358 -2007 2 2.017709 31.870952 15.889762 -2008 2 7.716399 30.062983 18.430151 -2009 2 2.119264 32.351346 19.061283 -2010 2 6.658976 39.77428 18.733464 -2011 2 2.321302 35.607604 15.702355 -2012 1 1.966843 34.024507 17.339235 -2013 2 2.33321 35.646813 18.814154 -2014 1 1.794484 34.194282 20.582509 -2015 1 1.984336 29.928657 17.680043 -2016 1 2.238075 37.571948 17.445144 -2017 1 4.466772 39.923317 17.544828 -2018 1 2.072213 37.924398 20.106708 -2019 1 3.990864 31.761546 14.785242 -2020 1 4.020518 33.927189 15.729606 -2021 1 3.897539 31.807357 17.561737 -2022 1 4.265924 33.937397 18.871352 -2023 1 4.376327 32.03663 20.389624 -2024 1 6.400496 39.782735 15.767263 -2025 2 4.461272 37.709843 15.835142 -2026 1 4.42096 35.817684 17.119638 -2027 2 4.054798 37.811976 18.867409 -2028 1 3.994208 35.957797 20.233365 -2029 1 1.972412 30.096734 20.271564 -2030 1 5.988832 31.90054 15.667667 -2031 2 6.100535 31.913125 18.798462 -2032 1 0.28224 35.927235 17.246921 -2033 1 9.878186 30.085685 17.138849 -2034 1 6.416487 35.895999 15.857104 -2035 2 5.962689 34.078738 16.936543 -2036 1 6.325491 35.483857 19.110752 -2037 1 6.245971 33.832167 20.618167 -2038 1 6.042072 33.77268 14.335557 -2039 1 6.090957 37.771252 17.365844 -2040 1 9.965189 29.988789 20.309186 -2041 1 6.076905 37.611337 20.045471 -2042 1 5.896032 30.00014 17.243068 -2043 1 8.07936 33.904732 15.859046 -2044 1 8.054869 32.064974 17.179067 -2045 1 8.005802 33.797373 18.711026 -2046 1 8.057981 31.963545 20.146211 -2047 2 0.309963 38.150861 18.320971 -2048 1 4.115614 39.67221 20.110889 -2049 2 8.081998 38.170352 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30.09655 24.022449 41.945798 -5617 2 39.993697 25.996395 38.728838 -5618 1 37.81422 26.290042 42.848087 -5619 2 30.055901 19.935486 38.573149 -5620 1 37.973864 20.290243 36.046389 -5621 1 39.678251 27.704428 37.302745 -5622 2 39.966918 21.895199 38.767152 -5623 1 39.609699 27.894456 40.148854 -5624 1 35.857722 20.273774 37.567161 -5625 2 31.876516 29.975478 41.679184 -5626 2 29.990823 24.134634 38.782012 -5627 1 30.110123 28.422528 35.957979 -5628 1 30.166791 21.94758 37.4415 -5629 1 32.168293 24.104265 42.975893 -5630 1 35.411443 29.813844 38.643913 -5631 2 37.976528 20.120682 38.533653 -5632 1 39.779362 30.230874 4.652211 -5633 1 29.983878 33.982126 0.04316 -5634 2 30.086369 31.993647 4.231995 -5635 2 33.932165 39.866251 7.068893 -5636 1 32.059505 32.251117 2.629522 -5637 2 31.867763 34.040728 3.960388 -5638 1 31.932973 31.808697 5.917256 -5639 1 30.007373 39.943466 4.51009 -5640 2 39.207186 30.079079 1.703674 -5641 1 32.016417 34.359045 1.391175 -5642 1 32.0796 36.080574 2.990027 -5643 2 32.125016 37.982811 4.244242 -5644 1 32.039867 35.855789 5.754866 -5645 2 30.356301 36.250302 1.436559 -5646 1 32.110296 38.00744 1.426636 -5647 1 33.998604 30.067664 5.743991 -5648 2 33.695324 31.983255 4.383442 -5649 2 30.152086 36.019627 4.245065 -5650 2 34.240197 32.341445 1.32205 -5651 1 33.885438 34.090868 2.902626 -5652 2 34.178132 35.93225 4.482376 -5653 1 33.856287 33.915557 5.543055 -5654 2 34.187255 35.904801 1.570832 -5655 1 34.049489 37.902242 2.794215 -5656 1 34.196846 37.782622 5.597948 -5657 1 32.010141 29.994854 3.963328 -5658 1 30.085473 38.058327 2.970114 -5659 1 37.563886 30.425407 3.132393 -5660 1 35.867335 32.241913 3.116156 -5661 2 35.974255 34.126395 4.519526 -5662 1 36.004069 32.109611 5.814404 -5663 1 34.085538 39.906327 4.293478 -5664 1 36.097439 33.990507 1.502757 -5665 1 36.087679 36.048793 3.035352 -5666 2 36.278328 38.155374 4.063777 -5667 1 36.249913 36.355424 5.927679 -5668 2 31.890573 30.350964 1.619094 -5669 2 31.962807 37.754434 7.179059 -5670 1 35.973947 37.892913 1.48124 -5671 2 35.839322 30.204876 4.375075 -5672 1 37.935879 32.177401 4.195289 -5673 1 38.101493 38.10187 5.953049 -5674 2 37.852909 32.388628 1.664291 -5675 1 37.942171 34.0458 3.006996 -5676 2 38.2641 36.15208 4.530503 -5677 1 38.039433 34.206108 5.79566 -5678 1 33.979517 30.322401 2.668635 -5679 2 38.266202 35.993947 1.484331 -5680 1 38.067048 38.040012 2.752414 -5681 1 37.733806 30.096455 5.970187 -5682 1 39.682213 32.091472 5.993971 -5683 1 39.817487 31.930363 0.000367 -5684 1 36.043395 39.59783 5.676369 -5685 1 31.869558 32.098607 0.138261 -5686 1 39.734652 32.347843 3.042732 -5687 2 40.028718 38.187031 4.420077 -5688 1 35.900797 34.287592 6.911917 -5689 1 34.035098 34.219002 0.088382 -5690 1 35.958161 30.177564 1.36017 -5691 2 34.104037 39.871769 1.666144 -5692 2 31.713648 30.030149 13.126076 -5693 2 38.102561 35.967156 7.519894 -5694 2 31.857312 30.233676 7.601269 -5695 1 34.289545 38.267283 14.401123 -5696 2 35.86683 30.19377 7.315341 -5697 1 30.215661 34.162037 8.437432 -5698 2 32.177106 33.712521 7.258256 -5699 2 36.086337 30.089865 10.102229 -5700 1 31.904414 32.116466 8.706393 -5701 1 31.937094 33.843414 10.07911 -5702 1 31.979885 32.115442 11.535778 -5703 2 31.646163 34.054645 12.923349 -5704 2 34.238187 35.954151 7.232689 -5705 1 32.107596 35.868544 8.568472 -5706 1 31.872832 37.740296 10.246254 -5707 1 32.382757 36.08172 11.390228 -5708 1 31.907287 38.043268 12.759712 -5709 1 33.814113 30.280416 11.361764 -5710 1 30.217972 36.108976 12.75806 -5711 2 33.902634 32.114854 10.131038 -5712 1 33.57231 32.104408 13.09734 -5713 1 31.808268 30.066503 10.372268 -5714 1 34.074533 34.09759 8.82773 -5715 2 34.112978 35.879639 10.008535 -5716 1 33.847258 34.132738 11.781858 -5717 2 33.938795 36.222314 13.025522 -5718 2 29.978741 32.187816 10.235973 -5719 1 34.055911 38.08124 8.660649 -5720 1 33.602601 34.200907 14.256884 -5721 1 34.074479 38.033056 11.548004 -5722 2 36.270647 38.06342 7.227717 -5723 1 35.834976 32.087215 8.752976 -5724 2 36.060859 33.636235 10.421377 -5725 1 35.993855 31.835332 12.022895 -5726 2 35.800428 33.936835 13.252217 -5727 1 36.115212 35.929045 8.653718 -5728 2 36.22813 38.12211 10.18663 -5729 1 36.031176 36.067395 11.711353 -5730 2 36.290793 38.28804 13.110371 -5731 1 38.314803 39.87771 13.628157 -5732 2 37.813718 31.963763 10.266333 -5733 2 38.345306 31.61479 12.746628 -5734 1 37.993817 33.8253 8.828538 -5735 2 37.963385 36.024574 10.310583 -5736 1 37.917131 33.840219 11.529013 -5737 1 38.204273 36.194533 12.982689 -5738 1 38.223785 37.96125 8.694521 -5739 1 38.251957 38.103445 11.574783 -5740 1 32.162162 35.830151 14.368089 -5741 1 38.188088 39.835851 10.200529 -5742 2 37.943506 31.862097 7.486993 -5743 1 34.019779 32.099062 7.382655 -5744 1 37.835648 33.808569 14.272091 -5745 2 30.154664 36.008494 10.278616 -5746 2 34.005569 29.909902 14.221934 -5747 2 39.942399 30.201297 7.221972 -5748 1 31.669489 32.129787 14.202133 -5749 1 33.8553 30.102976 8.785283 -5750 1 36.285019 39.993992 8.473052 -5751 2 34.332311 39.811654 10.053333 -5752 1 32.287985 39.934755 8.544521 -5753 1 32.117424 39.894109 11.328559 -5754 1 34.070494 39.946648 12.675838 -5755 1 33.523905 30.237815 17.092452 -5756 1 37.796875 30.195733 20.074531 -5757 1 36.27689 36.076917 14.383428 -5758 1 31.912415 30.074316 18.962029 -5759 1 31.72877 30.195629 15.548548 -5760 1 39.683801 34.084414 18.996274 -5761 1 31.823255 34.23579 15.916954 -5762 1 32.081111 32.17144 17.423655 -5763 2 32.272671 34.141341 18.923237 -5764 1 31.890319 32.258592 20.174682 -5765 1 32.292252 37.789848 15.657298 -5766 1 31.865994 35.945048 17.430984 -5767 2 32.390605 38.101438 18.756338 -5768 1 32.536255 36.292415 20.33365 -5769 1 30.255802 37.826036 17.398086 -5770 2 30.361913 39.693462 15.767213 -5771 1 33.658364 32.195407 15.713634 -5772 1 37.521125 34.00621 20.179734 -5773 2 34.170474 31.959646 18.774747 -5774 2 30.146126 36.07111 19.193288 -5775 2 34.236512 36.009488 15.705407 -5776 1 33.893052 34.259763 17.152928 -5777 1 34.299465 36.26334 18.583767 -5778 1 34.414431 34.040341 19.801645 -5779 1 38.268782 38.067343 19.882736 -5780 1 38.192119 30.067346 14.65738 -5781 1 34.182659 38.172175 17.379208 -5782 1 34.285582 38.312236 20.114249 -5783 1 35.930101 31.821554 14.523145 -5784 1 38.166996 38.004859 14.725716 -5785 1 35.925271 33.697258 15.741088 -5786 1 35.628801 31.929644 17.21365 -5787 2 36.045808 34.231991 18.304721 -5788 1 36.066783 31.92807 19.890693 -5789 2 30.047091 31.872972 18.511468 -5790 1 38.23536 37.943903 17.225875 -5791 2 36.119549 38.085157 15.846243 -5792 1 36.28338 36.046451 17.021393 -5793 1 36.11202 38.183852 18.648108 -5794 1 36.196383 36.094959 20.14945 -5795 1 39.857714 32.070711 20.545667 -5796 2 38.277117 32.092018 16.056024 -5797 1 30.025257 33.999826 20.265429 -5798 2 37.984137 32.053017 18.664282 -5799 1 32.002215 39.814443 17.350923 -5800 2 38.174586 35.979296 18.941495 -5801 2 38.345772 36.135739 15.897296 -5802 1 38.047733 34.092532 17.193597 -5803 2 30.130578 35.962177 15.540359 -5804 2 36.401926 38.058554 21.346524 -5805 1 30.120957 38.000412 14.522433 -5806 1 30.488998 38.181884 20.233832 -5807 1 30.027329 34.063964 17.498188 -5808 1 37.840062 29.987227 17.565361 -5809 1 32.008478 30.033144 21.485715 -5810 2 39.774533 34.462138 21.415634 -5811 1 30.338184 36.208481 21.405811 -5812 1 29.947563 30.056036 17.165794 -5813 1 39.921352 31.819743 14.64622 -5814 2 34.22915 39.981504 21.655908 -5815 1 30.183329 38.19462 25.743477 -5816 1 35.907762 33.854845 21.824692 -5817 1 38.081846 38.241792 22.993384 -5818 2 34.075816 32.199578 21.47467 -5819 1 32.064265 31.912891 22.91255 -5820 1 31.883139 33.912773 24.608383 -5821 1 31.812805 31.862315 26.174015 -5822 2 32.311833 34.450426 27.53752 -5823 1 32.200878 36.145135 23.147334 -5824 2 32.211767 38.313372 24.442593 -5825 1 32.252693 36.173296 25.56014 -5826 2 32.184178 37.824314 27.059278 -5827 2 35.878916 30.070226 21.715039 -5828 1 37.668689 30.050641 23.045191 -5829 2 31.790668 34.251576 21.855242 -5830 1 30.175916 38.136754 23.248784 -5831 1 33.79328 31.909522 24.576174 -5832 2 33.915875 32.018888 27.178426 -5833 1 33.839278 34.11599 23.063711 -5834 2 34.250078 35.934833 24.487018 -5835 1 33.990054 34.106505 25.930061 -5836 1 34.091025 36.282124 27.332172 -5837 1 39.883217 38.455893 24.705928 -5838 2 38.008034 36.021219 27.398438 -5839 1 34.624327 37.896007 23.016853 -5840 1 34.168936 37.954274 25.436951 -5841 1 39.89339 34.048173 27.027007 -5842 1 38.248268 36.455753 21.536765 -5843 1 35.611768 31.698556 23.347142 -5844 2 36.148802 34.042768 24.34925 -5845 1 35.930043 32.125519 25.878398 -5846 2 35.950538 34.005205 27.219195 -5847 1 37.955393 34.076875 25.799656 -5848 1 37.973062 38.01909 26.230315 -5849 1 36.411999 36.023781 22.980871 -5850 2 36.283519 37.906374 24.521157 -5851 1 36.105429 36.189959 25.968065 -5852 2 35.830991 38.301536 27.267321 -5853 1 30.231426 34.188738 26.125408 -5854 1 30.281973 34.136127 28.552033 -5855 2 37.785563 31.866932 24.278312 -5856 2 31.348335 30.244331 27.485493 -5857 2 37.966809 32.115632 27.589764 -5858 2 35.66017 29.988788 24.878779 -5859 1 38.277476 34.130765 22.79239 -5860 2 37.959129 36.154297 24.437008 -5861 1 33.713618 30.108282 28.642398 -5862 1 39.822964 31.905463 23.110805 -5863 1 37.492689 32.09291 21.995043 -5864 2 30.127031 36.064739 24.638111 -5865 1 35.533243 30.110728 27.243438 -5866 1 36.070605 31.93122 28.695839 -5867 2 34.291131 35.85795 21.75028 -5868 1 31.938061 32.142881 28.504169 -5869 1 33.986813 39.867909 27.012668 -5870 1 30.10822 37.992396 28.395198 -5871 1 39.800701 30.030956 24.347523 -5872 2 39.892552 29.979658 27.134291 -5873 2 32.228297 37.952841 21.875429 -5874 2 39.977135 34.107266 24.499149 -5875 1 39.846344 36.406036 26.033584 -5876 1 32.059083 40.009476 28.464272 -5877 1 35.959269 39.965152 25.93262 -5878 2 30.460566 32.139968 24.447603 -5879 2 39.881804 38.087413 21.696502 -5880 1 30.134489 36.163809 33.336193 -5881 1 37.575878 38.100411 28.849489 -5882 1 37.662104 38.133383 31.571418 -5883 1 32.362045 39.87867 34.884405 -5884 1 39.873173 36.224308 34.920349 -5885 1 31.991424 34.085923 29.999612 -5886 1 31.815171 32.168756 31.641691 -5887 2 31.782096 34.063184 33.062024 -5888 1 31.718037 31.953527 34.554814 -5889 1 39.862898 38.376226 32.906485 -5890 1 37.551931 30.038119 34.432157 -5891 1 31.780802 37.997046 30.254783 -5892 1 31.834761 35.939821 31.604936 -5893 2 32.041736 38.210181 33.326919 -5894 1 32.203699 35.869978 34.596577 -5895 1 34.008946 38.074601 28.827076 -5896 1 37.899592 29.974959 28.916731 -5897 1 38.030007 33.96835 28.91396 -5898 2 33.846774 32.085103 30.081464 -5899 1 29.952597 30.143437 34.499248 -5900 1 33.915497 32.111271 33.150301 -5901 1 31.790321 30.23064 29.991804 -5902 2 37.907438 32.157735 35.935104 -5903 2 33.84716 36.05681 30.26538 -5904 1 34.0432 34.280307 31.67674 -5905 2 34.011752 36.10558 33.143956 -5906 1 33.824017 34.085576 34.552777 -5907 1 34.194027 34.072791 28.967937 -5908 1 33.894909 38.222801 31.657741 -5909 1 33.881652 38.078172 34.899329 -5910 1 38.119296 38.056464 34.569681 -5911 1 34.291634 39.920546 33.178111 -5912 1 33.581454 29.993619 34.681796 -5913 2 36.053229 33.87704 30.318866 -5914 1 35.873901 31.88411 31.537273 -5915 1 35.89848 33.774876 32.823618 -5916 1 35.828028 32.348885 34.478807 -5917 1 35.672787 37.928294 30.518119 -5918 1 35.989671 35.945619 31.826779 -5919 2 35.97259 38.32967 33.142576 -5920 1 35.703331 35.814769 34.580449 -5921 1 33.817908 30.208146 31.599942 -5922 1 35.844503 36.12033 28.831087 -5923 1 38.261976 32.096366 30.088155 -5924 2 37.797891 31.9048 33.114668 -5925 1 39.55682 31.880323 34.531549 -5926 2 37.75043 36.193675 30.248336 -5927 1 38.393997 33.98513 31.905095 -5928 2 37.963057 36.355009 33.181745 -5929 1 37.797425 34.035854 34.376018 -5930 1 30.050396 34.271558 31.538997 -5931 1 39.815357 36.070726 31.654601 -5932 2 39.731271 30.032678 30.327233 -5933 1 39.915975 31.952921 31.714062 -5934 2 31.84562 29.966231 33.068673 -5935 1 31.85693 36.270476 28.934934 -5936 1 31.866016 39.844488 31.814385 -5937 1 30.092134 34.094244 34.755273 -5938 1 39.694807 30.040539 32.997642 -5939 1 36.196648 35.960439 42.925128 -5940 2 32.015598 37.930066 36.230869 -5941 1 37.674069 30.102473 37.130906 -5942 1 39.699003 32.118698 37.217773 -5943 2 29.963786 31.633701 39.162197 -5944 1 32.058675 39.814086 37.607409 -5945 1 35.842471 33.971675 35.989822 -5946 1 34.028551 38.060871 42.983375 -5947 1 31.588672 31.941435 37.383683 -5948 2 31.694069 33.998273 38.693202 -5949 1 31.930294 31.884957 40.381472 -5950 2 32.11349 33.999595 41.798502 -5951 1 31.876844 36.011394 37.307134 -5952 2 31.893158 37.928813 38.973436 -5953 1 31.81531 35.668229 40.479844 -5954 2 31.787646 38.142244 41.698514 -5955 1 31.925559 36.23881 42.924197 -5956 1 36.004443 37.899297 36.000218 -5957 1 38.451312 38.205323 40.038254 -5958 2 33.656378 31.907332 38.819792 -5959 1 33.99011 31.933293 41.627228 -5960 2 37.707146 36.123239 36.332034 -5961 1 33.657247 33.955416 37.665398 -5962 1 33.73943 36.151957 39.054731 -5963 1 33.605884 33.957716 40.193208 -5964 2 34.011058 36.048882 41.690411 -5965 1 38.130598 34.242802 40.052446 -5966 1 34.167865 38.117836 37.628936 -5967 1 34.142536 38.424699 40.41195 -5968 1 40.005739 32.215658 40.003237 -5969 1 39.521882 33.977557 36.015643 -5970 1 38.214368 38.282583 37.333443 -5971 1 31.918418 33.931512 36.157998 -5972 1 35.612055 32.074774 37.387219 -5973 2 35.5831 34.04957 39.047544 -5974 1 35.75246 32.088086 40.149631 -5975 2 35.615657 33.824419 41.713165 -5976 1 35.638569 36.061296 37.614952 -5977 2 36.358444 37.816896 38.884174 -5978 1 35.987046 36.034802 40.28745 -5979 1 36.122176 38.157473 41.827978 -5980 1 37.730089 30.067171 42.889333 -5981 2 39.944726 33.833791 41.642053 -5982 2 37.765477 32.166294 38.745053 -5983 2 38.099767 31.876153 41.350163 -5984 2 38.066621 36.442839 41.48951 -5985 1 37.726393 34.24931 37.606618 -5986 1 38.065514 36.286433 39.031222 -5987 1 37.664687 30.041804 39.941583 -5988 1 36.1403 39.743151 39.963443 -5989 2 34.004128 36.124387 36.139274 -5990 1 38.008343 33.918454 43.060491 -5991 1 36.098653 32.233378 42.976295 -5992 1 30.058867 38.134404 37.476791 -5993 2 35.662195 29.860797 35.905075 -5994 1 33.53205 30.001458 37.176731 -5995 1 38.387155 38.05525 43.009631 -5996 1 36.188595 39.834331 37.505629 -5997 1 39.656895 29.968268 41.372509 -5998 1 39.786156 36.00049 42.804021 -5999 2 33.855117 32.268762 36.090908 -6000 2 31.856527 30.044242 36.001804 diff --git a/examples/cauchystat/NiAl_stretch/lammps.in b/examples/cauchystat/NiAl_stretch/lammps.in deleted file mode 100644 index 77ba62e783..0000000000 --- a/examples/cauchystat/NiAl_stretch/lammps.in +++ /dev/null @@ -1,48 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p -read_data input.dat - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al - - -thermo 100 -thermo_style custom step temp pxx pyy pzz lx ly lz -compute cna all cna/atom 2.8 - -velocity all create 2400.0 4928459 rot yes dist gaussian - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable l equal lz -variable p equal pzz -variable t equal temp - -fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt - -#restart 1000 restart.*.test - -velocity all create 2400 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -6000.0 0.1 couple none cauchystat 0.001 yes - -run 100000 diff --git a/examples/cauchystat/README b/examples/cauchystat/README index f42ce0cba1..fb6c63bff6 100644 --- a/examples/cauchystat/README +++ b/examples/cauchystat/README @@ -1,42 +1,10 @@ -There are 6 examples in this directory. All are run by executing: +Run this example by executing: % lmp_serial < lammps.in -from the respective home directory. - -Note that these examples use an EAM potential, and therefore must be +Note that this example use an EAM potential, and therefore must be run with a LAMMPS executable built with the MANYBODY package. -Al_shear_PR: Application of a simple shear stress, illustrating that -there is a non-zero direct stress in the equilibrated system due to -the fact that Parinello-Rahman controls the second Piola-Kirchhoff -stress instead of the Cauchy stress. First fix equilibrates the -temperature at zero stress, second fix applies the shear. The third -fix corrects the problem because each new run resets the reference -simulation cell (H0) to the current cell shape. - -Al_shear_CS: Cauchystat example. Same as above, using the Cauchystat -instead of PR control. In this case, the equilibrated stresses are as -prescribed (ie., the set stresses control the Cauchy stress, not Piola -Kirchhoff) - -NiAl_cool: Cauchystat example. First fix equilibrates the system to -uniaxial tension of 2800 bars, 1200K. Second fix cools to 300 K, -causing a phase transformation. Cauchy stress remains at the set -level after the transformation - -NiAl_stretch: Cauchystat example. After a brief equilibration -at 600 K and zero stress, quickly ramp up the applied tensile stress -from 0 to 6000 bars over 100000 time steps. After the phase -transformation, Cauchy stress continues to follow the set value. - -NiAl_slow_stretch_CS: Cauchystat example. After a brief equilibration -at 500 K and zero stress, gradually ramp up the applied tensile stress -from 0 to 14000 bars over 350000 time steps. After the phase -transformation, Cauchy stress continues to follow the set value. - -NiAl_slow_stretch_PR: After a brief equilibration at 500 K and zero -stress, gradually ramp up the applied tensile stress from 0 to 14000 -bars over 350000 time steps. After the phase transformation, Cauchy -stress departs substantially from the set value, because the PR -control is used instead of the Cauchystat. +The first cauchystat fix equilibrates the temperature at zero stress, +the second fix applies a shear stress. Output in avg.txt shows +convergence to correct values. diff --git a/examples/cauchystat/Al_shear_CS/lammps.in b/examples/cauchystat/lammps.in similarity index 87% rename from examples/cauchystat/Al_shear_CS/lammps.in rename to examples/cauchystat/lammps.in index 0feefeb5b2..218bef3308 100644 --- a/examples/cauchystat/Al_shear_CS/lammps.in +++ b/examples/cauchystat/lammps.in @@ -20,7 +20,7 @@ mass 2 26.98154 # Potential, Al fcc crystal pair_style eam/alloy -pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al +pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al thermo 100 @@ -61,9 +61,3 @@ unfix 1 fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none - -run 10000 diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index c91e07eeac..9cd0987a54 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -347,77 +347,15 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; } else if (strcmp(arg[iarg],"cauchystat") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix npt cauchystat command: wrong number of arguments"); - if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); + if (iarg+3 > narg) error->all(FLERR, + "Illegal fix npt cauchystat command:" + " wrong number of arguments"); + if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) + error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); alpha = force->numeric(FLERR,arg[iarg+1]); restartPK = !strcmp(arg[iarg+2],"yes"); - - - if (comm->me == 0) { - if (screen) { - fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(screen," (this is a continuation fix)\n"); - } - else { - fprintf(screen," (this is NOT a continuation fix)\n"); - } - } - if (logfile) { - fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(logfile," this is a continuation run\n"); - } - else { - fprintf(logfile," this is NOT a continuation run\n"); - } - } - } - - - if(restartPK==1 && restart_stored==0) { - error->all(FLERR,"Illegal cauchystat command. Continuation run must follow a previously equilibrated Cauchystat run"); - } - - if(alpha<=0.0) { - error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); - } - - initRUN = 0; - initPK = 1; - usePK = 0; - - #define H0(row,col) (H0[(row-1)][(col-1)]) - #define invH0(row,col) (invH0[(row-1)][(col-1)]) - - - // initialize H0 to current box shape - - int triclinic = domain->triclinic; - double *h = domain->h; - double *h_inv = domain->h_inv; - double *boxhi = domain->boxhi; - double *boxlo = domain->boxlo; - double yz = domain->yz; - double xz = domain->xz; - double xy = domain->xy; - - - H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; - H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; - H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; - - invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; - invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; - invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; - - myvol0 = abs(MathExtra::det3(H0)); //find reference volume - - #undef H0 - #undef invH0 - + CauchyStat_init(); iarg += 3; - } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -2307,170 +2245,19 @@ void FixNH::compute_press_target() for (int i = 3; i < 6; i++) p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); - // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, they are used in compute_sigma() + // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, // if CauchyStat enabled and pressure->vector computation has been initiated - if( (usePK==0) && (initRUN==1) ) { - - double* h = domain->h; // shape matrix in Voigt notation - double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation - double H[3][3]; - double Hdot[3][3]; - - #define H(row,col) (H[(row-1)][(col-1)]) - #define Hdot(row,col) (Hdot[(row-1)][(col-1)]) - #define F(row,col) (F[(row-1)][(col-1)]) - #define Fi(row,col) (Fi[(row-1)][(col-1)]) - #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) - #define invH0(row,col) (invH0[(row-1)][(col-1)]) - #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) - #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) - #define setPK(row,col) (setPK[(row-1)][(col-1)]) - #define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) - - H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; - H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; - H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; - - for (int i=0;i<6;i++) { - h_rate[i]=(h[i]-h_old[i])/update->dt; - h_old[i]=h[i]; - } - - Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; - Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; - Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; - - if (domain->triclinic) { - H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; - Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; - } - - double F[3][3]={0.0}; - double FT[3][3]={0.0}; - double Fi[3][3]={0.0}; - double Fdot[3][3]={0.0}; - double J,vol; - - MathExtra::times3(H,invH0,F); //find F - MathExtra::times3(Hdot,invH0,Fdot); //find Fdot - - MathExtra::invert3(F,Fi); - J = MathExtra::det3(F); //find J - vol=myvol0*J; // actual volume - - double deltat; - deltat = update->dt; //increment of time step - - // Current pressure on the cell boundaries: - //tensor: 0 1 2 3 4 5 - // x y z xy xz yz - - double *tensor = pressure->vector; - - double cauchy[3][3]; //stress - cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; - cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; - cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; - - if (domain->triclinic) { - cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; - cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; - cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; - } - - // target pressure on the cell boundaries: - //p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - double setcauchy[3][3]; //stress - setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; - setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; - setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; - - if (domain->triclinic) { - setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; - setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; - setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; - } - - //initialize: - if(initPK==1) { - if(restartPK==1) { - setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; - setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; - setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; - }else { - setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); - setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); - setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); - } - - initPK=0; - } - - //cauchystat: - bigint step = update->ntimestep; - - - - - - CauchyStat(step,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,myvol0,deltat,alpha); - - // use currentPK as new target: - //p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - p_target[0]=-setPK(1,1); - p_target[1]=-setPK(2,2); - p_target[2]=-setPK(3,3); - if (pstyle == TRICLINIC) { - p_target[3]=-setPK(2,3); - p_target[4]=-setPK(1,3); - p_target[5]=-setPK(1,2); - } - - p_hydro = 0.0; - for (int i = 0; i < 3; i++) - if (p_flag[i]) { - p_hydro += p_target[i]; - } - p_hydro /= pdim; - - // save information for Cauchystat restart - setPKinit[0] = setcauchy(1,1); - setPKinit[1] = setcauchy(1,2); - setPKinit[2] = setcauchy(1,3); - setPKinit[3] = setcauchy(2,2); - setPKinit[4] = setcauchy(2,3); - setPKinit[5] = setcauchy(3,3); - restart_stored=1; - - #undef H - #undef Hdot - #undef F - #undef Fi - #undef Fdot - #undef invH0 - #undef cauchy - #undef setcauchy - #undef setPK - #undef sigmahat - - } - + if((usePK==0) && (initRUN==1)) CauchyStat(); if(initRUN==0){ - double* h = domain->h; // shape matrix in Voigt notation for (int i=0;i<6;i++) { - h_old[i]=h[i]; + h_old[i]=domain->h[i]; } } - initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall) - // if deviatoric, recompute sigma each time p_target changes + if (deviatoric_flag) compute_sigma(); } @@ -2622,7 +2409,222 @@ double FixNH::memory_usage() } /* ---------------------------------------------------------------------- - CauchyStat + initialize Cauchystat +------------------------------------------------------------------------- */ + +void FixNH::CauchyStat_init() +{ + if (comm->me == 0) { + if (screen) { + fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(screen," (this is a continuation fix)\n"); + } + else { + fprintf(screen," (this is NOT a continuation fix)\n"); + } + } + if (logfile) { + fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); + if(restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } + else { + fprintf(logfile," this is NOT a continuation run\n"); + } + } + } + if(restartPK==1 && restart_stored==0) { + error->all(FLERR,"Illegal cauchystat command. Continuation run" + " must follow a previously equilibrated Cauchystat run"); + } + if(alpha<=0.0) { + error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); + } + + initRUN = 0; + initPK = 1; + usePK = 0; + +#define H0(row,col) (H0[(row-1)][(col-1)]) +#define invH0(row,col) (invH0[(row-1)][(col-1)]) + + // initialize H0 to current box shape + + int triclinic = domain->triclinic; + double *h = domain->h; + double *h_inv = domain->h_inv; + double *boxhi = domain->boxhi; + double *boxlo = domain->boxlo; + double yz = domain->yz; + double xz = domain->xz; + double xy = domain->xy; + + H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; + H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; + H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; + + invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; + invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; + invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; + + CSvol0 = abs(MathExtra::det3(H0)); //find reference volume + +#undef H0 +#undef invH0 +} + + + +/* ---------------------------------------------------------------------- + Cauchystat +------------------------------------------------------------------------- */ + +void FixNH::CauchyStat() +{ + double* h = domain->h; // shape matrix in Voigt notation + double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation + double H[3][3]; + double Hdot[3][3]; + +#define H(row,col) (H[(row-1)][(col-1)]) +#define Hdot(row,col) (Hdot[(row-1)][(col-1)]) +#define F(row,col) (F[(row-1)][(col-1)]) +#define Fi(row,col) (Fi[(row-1)][(col-1)]) +#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) +#define invH0(row,col) (invH0[(row-1)][(col-1)]) +#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) +#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) +#define setPK(row,col) (setPK[(row-1)][(col-1)]) +#define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) + + H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; + H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; + H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; + + for (int i=0;i<6;i++) { + h_rate[i]=(h[i]-h_old[i])/update->dt; + h_old[i]=h[i]; + } + + Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; + Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; + Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; + + if (domain->triclinic) { + H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; + Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; + } + + double F[3][3]={0.0}; + double FT[3][3]={0.0}; + double Fi[3][3]={0.0}; + double Fdot[3][3]={0.0}; + double J,vol; + + MathExtra::times3(H,invH0,F); + MathExtra::times3(Hdot,invH0,Fdot); + MathExtra::invert3(F,Fi); + J = MathExtra::det3(F); + vol=CSvol0*J; + + double deltat; + deltat = update->dt; //increment of time step + + // Current pressure on the cell boundaries: + //tensor: 0 1 2 3 4 5 + // x y z xy xz yz + + double *tensor = pressure->vector; + + double cauchy[3][3]; + cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; + cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; + cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; + + if (domain->triclinic) { + cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; + cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; + cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; + } + + // target pressure on the cell boundaries: + // p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + double setcauchy[3][3]; + setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; + setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; + setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; + + if (domain->triclinic) { + setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; + setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; + setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; + } + + //initialize: + if(initPK==1) { + if(restartPK==1) { + setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; + setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; + setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; + }else { + setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); + setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); + setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); + } + initPK=0; + } + + CauchyStat_Step(update->ntimestep,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); + + // use currentPK as new target: + //p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + p_target[0]=-setPK(1,1); + p_target[1]=-setPK(2,2); + p_target[2]=-setPK(3,3); + if (pstyle == TRICLINIC) { + p_target[3]=-setPK(2,3); + p_target[4]=-setPK(1,3); + p_target[5]=-setPK(1,2); + } + + p_hydro = 0.0; + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + p_hydro += p_target[i]; + } + p_hydro /= pdim; + + // save information for Cauchystat restart + setPKinit[0] = setcauchy(1,1); + setPKinit[1] = setcauchy(1,2); + setPKinit[2] = setcauchy(1,3); + setPKinit[3] = setcauchy(2,2); + setPKinit[4] = setcauchy(2,3); + setPKinit[5] = setcauchy(3,3); + restart_stored=1; + +#undef H +#undef Hdot +#undef F +#undef Fi +#undef Fdot +#undef invH0 +#undef cauchy +#undef setcauchy +#undef setPK +#undef sigmahat + +} + + + +/* ---------------------------------------------------------------------- + CauchyStat_Step Inputs: step : current step number @@ -2632,7 +2634,6 @@ double FixNH::memory_usage() cauchy(3,3) : current cauchy stress tensor setcauchy(3,3) : target cauchy stress tensor alpha : parameter =0.01 - nstat : =1, flag for mod(step,nstat).ne.0 setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy volume : current volume of the periodic box volume0 : initial volume of the periodic box @@ -2641,28 +2642,26 @@ double FixNH::memory_usage() Outputs: setPK(3,3) : PK stress tensor at the next time step -------------------------------------------------------------------------- */ + ------------------------------------------------------------------------- */ -void FixNH::CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) +void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) { - int nstat=1; //macros to go from c to fortran style for arrays: - #define F(row,col) (F[(row-1)][(col-1)]) - #define Fi(row,col) (Fi[(row-1)][(col-1)]) - #define Fdot(row,col) (Fdot[(row-1)][(col-1)]) - #define cauchy(row,col) (cauchy[(row-1)][(col-1)]) - #define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) - #define setPK(row,col) (setPK[(row-1)][(col-1)]) - - #define uv(row,col) (uv[(row-1)][(col-1)]) - #define deltastress(row) (deltastress[(row-1)]) - #define fdotvec(row) (fdotvec[(row-1)]) - #define dsdf(row,col) (dsdf[(row-1)][(col-1)]) - #define dsds(row,col) (dsds[(row-1)][(col-1)]) - #define deltaF(row) (deltaF[(row-1)]) - #define deltaPK(row) (deltaPK[(row-1)]) +#define F(row,col) (F[(row-1)][(col-1)]) +#define Fi(row,col) (Fi[(row-1)][(col-1)]) +#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) +#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) +#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) +#define setPK(row,col) (setPK[(row-1)][(col-1)]) +#define uv(row,col) (uv[(row-1)][(col-1)]) +#define deltastress(row) (deltastress[(row-1)]) +#define fdotvec(row) (fdotvec[(row-1)]) +#define dsdf(row,col) (dsdf[(row-1)][(col-1)]) +#define dsds(row,col) (dsds[(row-1)][(col-1)]) +#define deltaF(row) (deltaF[(row-1)]) +#define deltaPK(row) (deltaPK[(row-1)]) //initialize local variables: int i,j,m,n; @@ -2682,80 +2681,73 @@ void FixNH::CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], doubl uv(5,1)=1; uv(5,2)=3; uv(6,1)=1; uv(6,2)=2; - if( (step % nstat) != 0) { - //do nothing! - }else { - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - deltastress(ii)=setcauchy(i,j)-cauchy(i,j); - if(ii>3) deltastress(ii)=deltastress(ii)*2.0; - fdotvec(ii)=Fdot(i,j)*deltat; - } - - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - for(int jj = 1;jj <= 6;jj++) { - m=uv(jj,1); - n=uv(jj,2); - dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); - for(int l = 1;l <= 3;l++) { - for(int k = 1;k <= 3;k++) { - dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)*( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); - }//k - }//l - }//jj - }//ii - - jac=volume/volume0; - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - dsds(ii,jj)=dsds(ii,jj)*jac/4.0; - dsdf(ii,jj)=dsdf(ii,jj)*jac; - }//jj - }//ii - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); // deltaF=matmul(dsdf,fdotvec) in the fortran implementation - }//jj - }//ii - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); // deltaPK=alpha*matmul(dsds,deltastress) + deltaF in the fortran implementation - }//jj - // this line applies alpha to both terms instead of just the delta sigma term. - deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); - // this is the old version - //deltaPK(ii)=deltaPK(ii)+deltaF(ii); - }//ii - - setPK(1,1)=setPK(1,1)+deltaPK(1); //equation (4) in SD-notes.pdf - setPK(2,2)=setPK(2,2)+deltaPK(2); - setPK(3,3)=setPK(3,3)+deltaPK(3); - setPK(2,3)=setPK(2,3)+deltaPK(4); - setPK(3,2)=setPK(3,2)+deltaPK(4); - setPK(1,3)=setPK(1,3)+deltaPK(5); - setPK(3,1)=setPK(3,1)+deltaPK(5); - setPK(1,2)=setPK(1,2)+deltaPK(6); - setPK(2,1)=setPK(2,1)+deltaPK(6); + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + deltastress(ii)=setcauchy(i,j)-cauchy(i,j); + if(ii>3) deltastress(ii)=deltastress(ii)*2.0; + fdotvec(ii)=Fdot(i,j)*deltat; } - //undefine macros: - #undef F - #undef Fi - #undef Fdot - #undef cauchy - #undef setcauchy - #undef setPK - #undef uv - #undef deltastress - #undef fdotvec - #undef dsdf - #undef dsds - #undef deltaF - #undef deltaPK + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + for(int jj = 1;jj <= 6;jj++) { + m=uv(jj,1); + n=uv(jj,2); + dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); + for(int l = 1;l <= 3;l++) { + for(int k = 1;k <= 3;k++) { + dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)* + ( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); + } + } + } + } + + jac=volume/volume0; + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + dsds(ii,jj)=dsds(ii,jj)*jac/4.0; + dsdf(ii,jj)=dsdf(ii,jj)*jac; + } + } + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); + } + } + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); + } + deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); + } + + setPK(1,1)=setPK(1,1)+deltaPK(1); + setPK(2,2)=setPK(2,2)+deltaPK(2); + setPK(3,3)=setPK(3,3)+deltaPK(3); + setPK(2,3)=setPK(2,3)+deltaPK(4); + setPK(3,2)=setPK(3,2)+deltaPK(4); + setPK(1,3)=setPK(1,3)+deltaPK(5); + setPK(3,1)=setPK(3,1)+deltaPK(5); + setPK(1,2)=setPK(1,2)+deltaPK(6); + setPK(2,1)=setPK(2,1)+deltaPK(6); + +#undef F +#undef Fi +#undef Fdot +#undef cauchy +#undef setcauchy +#undef setPK +#undef uv +#undef deltastress +#undef fdotvec +#undef dsdf +#undef dsds +#undef deltaF +#undef deltaPK } diff --git a/src/fix_nh.h b/src/fix_nh.h index ba8523f86d..e54780a4b1 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -144,17 +144,21 @@ class FixNH : public Fix { double H0[3][3]; //shape matrix for the undeformed cell double h_old[6]; //previous time step shape matrix for the undeformed cell double invH0[3][3]; //inverse of H0; - double myvol0; - double setPK[3][3]; - static double setPKinit[6]; - double alpha; //integration parameter cauchystat + double CSvol0; //volume of undeformed cell + double setPK[3][3]; //current set values of the PK stress (this is modified until the cauchy stress converges) + static double setPKinit[6]; // initialization value of setPK for continuation runs + double alpha; //integration parameter for the cauchystat int initPK; // 1 if setPK needs to be initialized either from cauchy or restart, else 0 int usePK; // 0 if use CauchyStat else 1 static int restartPK; // Read PK stress from the previous step - static int restart_stored; // Read PK stress from the previous step + static int restart_stored; // Read PK stress from the previous step int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available) - virtual void CauchyStat(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha); + virtual void CauchyStat_init(); + virtual void CauchyStat(); + virtual void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], + double volume, double volume0, double deltat, double alpha); }; From 864958216a0f4b77f00cb4a18f2dcb0944cdc3bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Oct 2018 16:24:10 -0400 Subject: [PATCH 07/33] remove static class members. some cosmetic changes --- src/fix_nh.cpp | 72 ++++++++++++++++++++++++++------------------------ src/fix_nh.h | 40 +++++++++++++++++----------- 2 files changed, 62 insertions(+), 50 deletions(-) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 9cd0987a54..e3fe70a733 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -46,10 +46,6 @@ enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; enum{ISO,ANISO,TRICLINIC}; -int FixNH::restartPK; -int FixNH::restart_stored=0; -double FixNH::setPKinit[6]; - /* ---------------------------------------------------------------------- NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ @@ -63,8 +59,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); - usePK = 1; - restart_global = 1; dynamic_group_allow = 1; time_integrate = 1; scalar_flag = 1; @@ -73,6 +67,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; extvector = 0; + // for CauchyStat + + usePK = 1; + restart_global = 1; + restart_stored = 0; + // default values pcouple = NONE; @@ -2246,15 +2246,18 @@ void FixNH::compute_press_target() p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, - // if CauchyStat enabled and pressure->vector computation has been initiated - if((usePK==0) && (initRUN==1)) CauchyStat(); - if(initRUN==0){ - for (int i=0;i<6;i++) { + // if CauchyStat enabled and pressure->vector computation has been initiated + + if ((usePK == 0) && (initRUN == 1)) CauchyStat(); + if (initRUN == 0) { + for (int i=0; i < 6; i++) { h_old[i]=domain->h[i]; } } - initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall) + // when run is initialized tensor[] not available (pressure on cell wall) + + initRUN=1; // if deviatoric, recompute sigma each time p_target changes @@ -2417,30 +2420,29 @@ void FixNH::CauchyStat_init() if (comm->me == 0) { if (screen) { fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(screen," (this is a continuation fix)\n"); - } - else { - fprintf(screen," (this is NOT a continuation fix)\n"); + if (restartPK==1) { + fprintf(screen," (this is a continuation fix)\n"); + } else { + fprintf(screen," (this is NOT a continuation fix)\n"); } } if (logfile) { fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); - if(restartPK==1) { - fprintf(logfile," this is a continuation run\n"); - } - else { - fprintf(logfile," this is NOT a continuation run\n"); + if (restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } else { + fprintf(logfile," this is NOT a continuation run\n"); } } } - if(restartPK==1 && restart_stored==0) { + + if (restartPK==1 && restart_stored==0) error->all(FLERR,"Illegal cauchystat command. Continuation run" - " must follow a previously equilibrated Cauchystat run"); - } - if(alpha<=0.0) { - error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative"); - } + " must follow a previously equilibrated Cauchystat run"); + + if (alpha<=0.0) + error->all(FLERR,"Illegal cauchystat command: " + " Alpha cannot be zero or negative."); initRUN = 0; initPK = 1; @@ -2564,8 +2566,8 @@ void FixNH::CauchyStat() } //initialize: - if(initPK==1) { - if(restartPK==1) { + if (initPK==1) { + if (restartPK==1) { setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; @@ -2580,7 +2582,7 @@ void FixNH::CauchyStat() CauchyStat_Step(update->ntimestep,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); // use currentPK as new target: - //p_target: 0 1 2 3 4 5 + // p_target: 0 1 2 3 4 5 // x y z yz xz xy p_target[0]=-setPK(1,1); @@ -2600,6 +2602,7 @@ void FixNH::CauchyStat() p_hydro /= pdim; // save information for Cauchystat restart + setPKinit[0] = setcauchy(1,1); setPKinit[1] = setcauchy(1,2); setPKinit[2] = setcauchy(1,3); @@ -2621,8 +2624,6 @@ void FixNH::CauchyStat() } - - /* ---------------------------------------------------------------------- CauchyStat_Step @@ -2644,10 +2645,13 @@ void FixNH::CauchyStat() setPK(3,3) : PK stress tensor at the next time step ------------------------------------------------------------------------- */ -void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) +void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], + double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], + double (&setPK)[3][3], double volume, + double volume0, double deltat, double alpha) { - //macros to go from c to fortran style for arrays: #define F(row,col) (F[(row-1)][(col-1)]) #define Fi(row,col) (Fi[(row-1)][(col-1)]) diff --git a/src/fix_nh.h b/src/fix_nh.h index e54780a4b1..b39eda447f 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -141,23 +141,31 @@ class FixNH : public Fix { void nh_omega_dot(); // Implementation of CauchyStat - double H0[3][3]; //shape matrix for the undeformed cell - double h_old[6]; //previous time step shape matrix for the undeformed cell - double invH0[3][3]; //inverse of H0; - double CSvol0; //volume of undeformed cell - double setPK[3][3]; //current set values of the PK stress (this is modified until the cauchy stress converges) - static double setPKinit[6]; // initialization value of setPK for continuation runs - double alpha; //integration parameter for the cauchystat - int initPK; // 1 if setPK needs to be initialized either from cauchy or restart, else 0 - int usePK; // 0 if use CauchyStat else 1 - static int restartPK; // Read PK stress from the previous step - static int restart_stored; // Read PK stress from the previous step - int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available) + double H0[3][3]; // shape matrix for the undeformed cell + double h_old[6]; // previous time step shape matrix for + // the undeformed cell + double invH0[3][3]; // inverse of H0; + double CSvol0; // volume of undeformed cell + double setPK[3][3]; // current set values of the PK stress + // (this is modified until the cauchy + // stress converges) + double setPKinit[6]; // initialization value of setPK for + // continuation runs + double alpha; // integration parameter for the cauchystat + int initPK; // 1 if setPK needs to be initialized either + // from cauchy or restart, else 0 + int usePK; // 0 if use CauchyStat else 1 + int restartPK; // Read PK stress from the previous run + int restart_stored; // values of PK stress from the previous step stored + int initRUN; // 0 if run not initialized + // (pressure->vector not computed yet), + // else 1 (pressure->vector available) - virtual void CauchyStat_init(); - virtual void CauchyStat(); - virtual void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], + void CauchyStat_init(); + void CauchyStat(); + void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], + double (&Fdot)[3][3], double (&cauchy)[3][3], + double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha); }; From 13d7514ea01555b5d7293ace079789b85a91421d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Oct 2018 16:33:15 -0400 Subject: [PATCH 08/33] remove dead code and reduce compiler warnings because of it --- src/fix_nh.cpp | 20 +++++--------------- src/fix_nh.h | 8 ++++---- 2 files changed, 9 insertions(+), 19 deletions(-) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index e3fe70a733..6ad38194f0 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -2453,14 +2453,8 @@ void FixNH::CauchyStat_init() // initialize H0 to current box shape - int triclinic = domain->triclinic; double *h = domain->h; double *h_inv = domain->h_inv; - double *boxhi = domain->boxhi; - double *boxlo = domain->boxlo; - double yz = domain->yz; - double xz = domain->xz; - double xy = domain->xy; H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; @@ -2518,10 +2512,9 @@ void FixNH::CauchyStat() Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; } - double F[3][3]={0.0}; - double FT[3][3]={0.0}; - double Fi[3][3]={0.0}; - double Fdot[3][3]={0.0}; + double F[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double Fi[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double Fdot[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; double J,vol; MathExtra::times3(H,invH0,F); @@ -2579,7 +2572,7 @@ void FixNH::CauchyStat() initPK=0; } - CauchyStat_Step(update->ntimestep,F,Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); + CauchyStat_Step(Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); // use currentPK as new target: // p_target: 0 1 2 3 4 5 @@ -2628,8 +2621,6 @@ void FixNH::CauchyStat() CauchyStat_Step Inputs: - step : current step number - F(3,3) : current deformation gradient Fi(3,3) : inverse of the deformation gradient Fdot(3,3) : time derivative of the deformation gradient (velocity) cauchy(3,3) : current cauchy stress tensor @@ -2645,8 +2636,7 @@ void FixNH::CauchyStat() setPK(3,3) : PK stress tensor at the next time step ------------------------------------------------------------------------- */ -void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], - double (&Fi)[3][3], double (&Fdot)[3][3], +void FixNH::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) diff --git a/src/fix_nh.h b/src/fix_nh.h index b39eda447f..904271ec11 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -163,10 +163,10 @@ class FixNH : public Fix { void CauchyStat_init(); void CauchyStat(); - void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], - double (&Fdot)[3][3], double (&cauchy)[3][3], - double (&setcauchy)[3][3], double (&setPK)[3][3], - double volume, double volume0, double deltat, double alpha); + void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], + double (&setPK)[3][3], double volume, double volume0, + double deltat, double alpha); }; From c094831617016a3903ac84ddb09762d0d1b6d7cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 4 Oct 2018 14:50:10 -0400 Subject: [PATCH 09/33] tweak example input and readme --- examples/cauchystat/README | 2 +- examples/cauchystat/lammps.in | 19 ++++++++++++------- 2 files changed, 13 insertions(+), 8 deletions(-) diff --git a/examples/cauchystat/README b/examples/cauchystat/README index fb6c63bff6..78435c96c5 100644 --- a/examples/cauchystat/README +++ b/examples/cauchystat/README @@ -1,6 +1,6 @@ Run this example by executing: -% lmp_serial < lammps.in +% lmp -in lammps.in Note that this example use an EAM potential, and therefore must be run with a LAMMPS executable built with the MANYBODY package. diff --git a/examples/cauchystat/lammps.in b/examples/cauchystat/lammps.in index 218bef3308..2190957c8f 100644 --- a/examples/cauchystat/lammps.in +++ b/examples/cauchystat/lammps.in @@ -2,8 +2,6 @@ units metal atom_style atomic atom_modify map array -processors 1 1 1 - # Box and atom positions: boundary p p p @@ -21,13 +19,17 @@ mass 2 26.98154 # Potential, Al fcc crystal pair_style eam/alloy pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al - +neigh_modify delay 5 thermo 100 thermo_style custom step temp pxx pyy pzz pxy pxz pyz compute cna all cna/atom 2.8 -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no +fix 1 all npt temp 600.0 600.0 1.0 & + x 0.0 0.0 0.1 & + y 0.0 0.0 0.1 & + z 0.0 0.0 0.1 & + couple none cauchystat 0.001 no dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna @@ -56,8 +58,11 @@ velocity all create 1200 4928459 rot yes dist gaussian run 10000 -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes +fix 1 all npt temp 600.0 600.0 1.0 & + x 0.0 0.0 0.1 & + y 0.0 0.0 0.1 & + z 0.0 0.0 0.1 & + xy -10000.0 -10000.0 0.1 & + couple none cauchystat 0.001 yes run 10000 From 8f6f7eb4cdb9df475ff54b5efd7f3e6d0b8a1b06 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 4 Oct 2018 14:50:49 -0400 Subject: [PATCH 10/33] add infratructure to add an instance of fix STORE for persistent storage --- src/fix_nh.cpp | 36 ++++++++++++++++++++++++++++++++---- src/fix_nh.h | 2 ++ 2 files changed, 34 insertions(+), 4 deletions(-) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 6ad38194f0..cbd1f34152 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -28,6 +28,7 @@ #include "irregular.h" #include "modify.h" #include "fix_deform.h" +#include "fix_store.h" #include "compute.h" #include "kspace.h" #include "update.h" @@ -55,7 +56,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL), eta(NULL), eta_dot(NULL), eta_dotdot(NULL), eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), - etap_mass(NULL) + etap_mass(NULL), id_store(NULL),init_store(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); @@ -600,6 +601,7 @@ FixNH::~FixNH() delete [] id_dilate; delete [] rfix; + delete [] id_store; delete irregular; // delete temperature and pressure if fix created them @@ -2421,9 +2423,9 @@ void FixNH::CauchyStat_init() if (screen) { fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); if (restartPK==1) { - fprintf(screen," (this is a continuation fix)\n"); + fprintf(screen," (this is a continuation run)\n"); } else { - fprintf(screen," (this is NOT a continuation fix)\n"); + fprintf(screen," (this is NOT a continuation run)\n"); } } if (logfile) { @@ -2436,7 +2438,16 @@ void FixNH::CauchyStat_init() } } - if (restartPK==1 && restart_stored==0) + if (!id_store) { + int n = strlen(id) + 11; + id_store = new char[n]; + strcpy(id_store,id); + strcat(id_store,"_FIX_STORE"); + } + + restart_stored = modify->find_fix(id_store); + + if (restartPK==1 && restart_stored < 0) error->all(FLERR,"Illegal cauchystat command. Continuation run" " must follow a previously equilibrated Cauchystat run"); @@ -2444,6 +2455,23 @@ void FixNH::CauchyStat_init() error->all(FLERR,"Illegal cauchystat command: " " Alpha cannot be zero or negative."); + + if (restartPK == 0) { + if (restart_stored < 0) { + char **newarg = new char *[6]; + newarg[0] = id_store; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "STORE"; + newarg[3] = (char *) "global"; + newarg[4] = (char *) "1"; + newarg[5] = (char *) "6"; + modify->add_fix(6,newarg); + delete[] newarg; + } + int n = modify->find_fix(id_store); + init_store = (FixStore *)modify->fix[n]; + } + initRUN = 0; initPK = 1; usePK = 0; diff --git a/src/fix_nh.h b/src/fix_nh.h index 904271ec11..50dc8210ab 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -141,6 +141,8 @@ class FixNH : public Fix { void nh_omega_dot(); // Implementation of CauchyStat + char *id_store; // fix id of the STORE fix for retaining data + class FixStore *init_store; // fix pointer to STORE fix double H0[3][3]; // shape matrix for the undeformed cell double h_old[6]; // previous time step shape matrix for // the undeformed cell From baea04b913f3815713822334f9efa42d937cf32d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 22 Oct 2018 15:56:41 -0400 Subject: [PATCH 11/33] update cauchystat example to conform more with standard LAMMPS examples --- .../cauchystat/Mishin-Ni-Al-2009.eam.alloy | 140014 +++++++-------- examples/cauchystat/README | 2 +- .../cauchystat/{lammps.in => in.cauchystat} | 10 + 3 files changed, 70018 insertions(+), 70008 deletions(-) rename examples/cauchystat/{lammps.in => in.cauchystat} (85%) diff --git a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy index a4608f5579..92c06fd794 100644 --- a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy +++ b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy @@ -1,70007 +1,70007 @@ - G.P. Purja Pun and Y. Mishin, Phil. Mag., in press (2009). - LAMMPS setfl format. Conversion by C. A. Becker from Y. 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Purja Pun and Y. Mishin, Phil. Mag., in press (2009). + LAMMPS setfl format. Conversion by C. A. Becker from Y. 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-7.2599650704E-0009 + -4.2021195608E-0009 + -2.1518858600E-0009 + -9.0795206777E-0010 + -2.6892859495E-0010 + -3.3435472661E-0011 diff --git a/examples/cauchystat/README b/examples/cauchystat/README index 78435c96c5..73b94ec153 100644 --- a/examples/cauchystat/README +++ b/examples/cauchystat/README @@ -1,6 +1,6 @@ Run this example by executing: -% lmp -in lammps.in +% lmp -in in.cauchystat Note that this example use an EAM potential, and therefore must be run with a LAMMPS executable built with the MANYBODY package. diff --git a/examples/cauchystat/lammps.in b/examples/cauchystat/in.cauchystat similarity index 85% rename from examples/cauchystat/lammps.in rename to examples/cauchystat/in.cauchystat index 2190957c8f..dbcfa2ad07 100644 --- a/examples/cauchystat/lammps.in +++ b/examples/cauchystat/in.cauchystat @@ -33,6 +33,8 @@ fix 1 all npt temp 600.0 600.0 1.0 & dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna +info fixes + timestep 0.002 variable px equal pxx @@ -66,3 +68,11 @@ fix 1 all npt temp 600.0 600.0 1.0 & couple none cauchystat 0.001 yes run 10000 + +fix 1 all npt temp 600.0 600.0 1.0 & + x 0.0 0.0 0.1 & + y 0.0 0.0 0.1 & + z 0.0 0.0 0.1 & + xy -10000.0 -10000.0 0.1 & + couple none cauchystat 0.001 no +run 10000 From cf91a93876f9a8afc4b295659a543adc833baf9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 22 Oct 2018 16:13:00 -0400 Subject: [PATCH 12/33] update example to check if the store fix is removed properly --- examples/cauchystat/in.cauchystat | 9 +- .../cauchystat/log.10Oct2018.cauchystat.g++.4 | 423 ++++++++++++++++++ 2 files changed, 430 insertions(+), 2 deletions(-) create mode 100644 examples/cauchystat/log.10Oct2018.cauchystat.g++.4 diff --git a/examples/cauchystat/in.cauchystat b/examples/cauchystat/in.cauchystat index dbcfa2ad07..0505cf29c9 100644 --- a/examples/cauchystat/in.cauchystat +++ b/examples/cauchystat/in.cauchystat @@ -31,7 +31,7 @@ fix 1 all npt temp 600.0 600.0 1.0 & z 0.0 0.0 0.1 & couple none cauchystat 0.001 no -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna +# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna info fixes @@ -60,6 +60,8 @@ velocity all create 1200 4928459 rot yes dist gaussian run 10000 +info fixes + fix 1 all npt temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & y 0.0 0.0 0.1 & @@ -67,6 +69,8 @@ fix 1 all npt temp 600.0 600.0 1.0 & xy -10000.0 -10000.0 0.1 & couple none cauchystat 0.001 yes +info fixes + run 10000 fix 1 all npt temp 600.0 600.0 1.0 & @@ -74,5 +78,6 @@ fix 1 all npt temp 600.0 600.0 1.0 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & xy -10000.0 -10000.0 0.1 & - couple none cauchystat 0.001 no + couple none +info fixes run 10000 diff --git a/examples/cauchystat/log.10Oct2018.cauchystat.g++.4 b/examples/cauchystat/log.10Oct2018.cauchystat.g++.4 new file mode 100644 index 0000000000..b14a92fcc2 --- /dev/null +++ b/examples/cauchystat/log.10Oct2018.cauchystat.g++.4 @@ -0,0 +1,423 @@ +LAMMPS (10 Oct 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.05 4.05 4.05 +Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid +Created 500 atoms + Time spent = 0.000171185 secs +Using the Cauchystat with alpha=0.001000 + this is NOT a continuation run +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.28721 + ghost atom cutoff = 8.28721 + binsize = 4.1436, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard + (2) compute cna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.042 | 4.042 | 4.042 Mbytes +Step Temp Pxx Pyy Pzz Pxy Pxz 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-5345.0328 -2418.5524 -4906.7514 -320.6323 1180.1709 1152.8276 + 7700 606.86368 -4826.2775 -3328.5693 -4272.3286 959.70305 -327.2001 -607.4565 + 7800 625.87208 1659.3584 155.68312 -1822.7299 -519.02245 1484.5732 1325.8291 + 7900 625.84193 5139.1663 5233.1046 5932.3522 -645.14021 -579.14501 456.01972 + 8000 617.62116 1257.0064 3534.353 5411.9973 -110.20968 403.36986 -442.30967 + 8100 584.82213 3539.4934 3879.524 -1539.2611 1506.3505 434.92291 -1079.4487 + 8200 645.50439 -845.6885 -504.51024 -672.44557 -808.28448 93.617584 638.11821 + 8300 623.20703 -5510.4318 -5269.6793 826.962 112.37676 178.61653 264.39931 + 8400 603.70254 355.71267 -1510.4568 -3023.9202 -1644.264 415.96411 118.17403 + 8500 611.2171 2401.084 -504.71697 -6200.2246 -153.93927 -1184.4069 -907.28708 + 8600 583.23473 -504.22147 4271.8103 -836.74227 -177.68126 -908.49219 -751.95423 + 8700 612.17523 5540.8126 -61.50399 8736.9335 595.27885 718.60872 -716.77887 + 8800 580.71181 3101.2207 327.20061 1280.8378 -1411.6131 -1568.1159 -369.21789 + 8900 614.13105 1270.4205 -421.91098 -1851.1426 -250.35147 147.06752 -116.31683 + 9000 589.26682 -3204.2367 -1642.7912 -2502.5794 -465.30063 -530.48473 -837.30864 + 9100 601.73809 -5202.3289 -3887.5772 -7031.2003 -320.41357 -606.03079 -382.09785 + 9200 600.82114 -3093.0858 -1766.956 281.45612 501.03069 703.58009 -578.26493 + 9300 593.55953 4881.2795 2399.6543 1148.5403 1278.6064 -945.12016 -203.66816 + 9400 577.31005 5417.3641 3450.4658 972.47557 -1617.687 337.19403 187.60063 + 9500 605.36885 -66.561031 0.83958684 2104.1391 -471.964 -806.89807 -365.8591 + 9600 577.7181 -2079.0845 -3599.5686 -1128.3815 539.9303 -343.96327 -255.39579 + 9700 568.85405 -2665.7477 667.24262 -2720.4027 -372.57451 -485.52334 556.25739 + 9800 589.68454 -2611.5675 769.65422 740.94187 1077.5563 673.55855 652.27667 + 9900 606.04668 2452.272 -238.77203 1205.743 -309.3651 -1198.4251 230.77461 + 10000 612.87958 1630.6542 1442.713 863.07105 776.93604 584.60976 -582.35343 +Loop time of 3.61569 on 4 procs for 10000 steps with 500 atoms + +Performance: 477.916 ns/day, 0.050 hours/ns, 2765.720 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7694 | 2.7951 | 2.8194 | 1.2 | 77.31 +Neigh | 0.074689 | 0.075052 | 0.075583 | 0.1 | 2.08 +Comm | 0.32281 | 0.38608 | 0.4383 | 7.0 | 10.68 +Output | 0.0042112 | 0.0051484 | 0.0078425 | 2.2 | 0.14 +Modify | 0.28548 | 0.32571 | 0.366 | 6.9 | 9.01 +Other | | 0.02859 | | | 0.79 + +Nlocal: 125 ave 130 max 115 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 1594.25 ave 1619 max 1582 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 8712.75 ave 9092 max 8057 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 34851 +Ave neighs/atom = 69.702 +Neighbor list builds = 192 +Dangerous builds = 0 +Using the Cauchystat with alpha=0.001000 + this is a continuation run +Per MPI rank memory allocation (min/avg/max) = 4.058 | 4.058 | 4.058 Mbytes +Step Temp Pxx Pyy Pzz Pxy Pxz Pyz + 10000 612.87958 1630.6542 1442.713 863.07105 776.93604 584.60976 -582.35343 + 10100 590.63792 2105.7397 407.18889 3615.707 -778.34352 64.902608 -1131.4185 + 10200 599.82015 1477.345 -3256.0438 -1928.8393 -2721.9994 -603.25784 450.65393 + 10300 570.44775 -2709.2309 -2856.7016 -7706.7245 -3761.6014 751.19248 538.50642 + 10400 614.94213 -3938.0877 100.4614 -3338.0966 -2559.8736 456.77459 -89.650996 + 10500 608.71969 1876.3667 -924.83652 -99.759016 -2532.2039 -755.84621 -1226.4238 + 10600 618.21973 7785.4058 3612.8417 2879.0094 -6941.2416 432.60772 -386.32096 + 10700 577.46358 1515.7214 4227.3941 2270.8419 -2957.6042 -132.48468 -422.86445 + 10800 608.5477 -1488.208 2635.6047 1271.8951 -3300.4694 -871.55104 -428.03854 + 10900 597.96902 -1894.5241 -218.00252 -5042.2076 -5651.5821 -1478.2615 -414.52115 + 11000 603.91795 -5902.0171 -7394.4965 -5101.8069 -9222.473 947.56596 -180.04863 + 11100 588.7392 -875.31615 -3093.7427 -2080.798 -3880.569 63.245218 -190.15752 + 11200 642.21711 524.76616 -203.20989 -139.32701 -7850.4207 9.6225634 -731.69651 + 11300 612.37523 6060.5954 3349.8568 -1492.7174 -8961.9479 -1357.9766 86.099912 + 11400 652.53769 4419.9008 3863.4466 1030.8547 -6310.672 -622.21535 -1358.4633 + 11500 636.55598 180.55995 -408.29151 2870.4414 -6849.2881 891.75965 -1012.5305 + 11600 616.11863 -4718.155 1807.2585 -51.526425 -8488.9133 -589.3792 -267.67114 + 11700 633.54357 -3780.5733 -847.50973 -1528.4906 -5335.2818 801.11434 -1001.3841 + 11800 610.90433 2835.6395 -3878.3782 -3561.3055 -8520.973 -326.82184 -623.64233 + 11900 631.03273 1882.3782 -1279.8364 -1890.4651 -6779.1159 -489.30728 -711.42013 + 12000 614.97894 -1646.5811 1996.4295 1841.9011 -8751.4747 201.61813 1455.0798 + 12100 626.07467 1378.3718 2388.5812 5886.7808 -7869.2564 323.4468 128.83163 + 12200 615.18237 -447.07467 1133.7171 4511.7674 -9867.3527 -1602.6464 -64.036908 + 12300 617.45485 1776.7587 212.41579 -1213.7199 -8591.5025 -66.877767 -478.75683 + 12400 601.08762 -1447.3022 2044.6269 -1154.1319 -7463.9369 -1483.0648 -184.76187 + 12500 586.09846 -1089.4098 1649.9242 -3847.1296 -5202.5976 -132.86066 -275.84212 + 12600 593.05705 -2978.4626 -328.34295 549.36613 -10021.85 1012.1258 656.59113 + 12700 622.17655 -2596.4696 1539.3849 1885.9268 -9369.6472 111.74843 -106.23352 + 12800 576.09217 6719.3262 -469.03945 1586.9119 -11572.224 -413.52774 192.34415 + 12900 561.46261 3234.297 838.83683 20.245498 -10234.358 -1321.5013 -117.95163 + 13000 582.16457 1049.3546 3748.2172 -2814.9675 -8242.6504 -47.974851 -1.0464312 + 13100 575.64543 -1686.7798 -2924.0432 670.57916 -8283.7314 -336.61707 148.21068 + 13200 623.64628 -5089.4664 -5533.4331 482.73263 -8104.1361 -51.635232 941.86419 + 13300 618.06183 -4279.8807 -6035.0244 -7317.482 -13517.007 1209.6409 -790.76808 + 13400 582.27011 -202.86647 2394.7414 -832.06461 -10750.988 1104.8648 -814.74346 + 13500 590.83019 9493.3577 756.0307 7854.358 -9300.2455 578.55349 536.17298 + 13600 614.59848 2584.3475 2984.9318 3277.9091 -9452.5454 143.61019 -403.72334 + 13700 619.82757 -932.19961 2412.9186 -1260.3773 -11245.796 489.9455 -165.6918 + 13800 574.9001 -3488.0886 -4107.8474 -6181.7225 -6059.1787 1243.8554 -660.73241 + 13900 564.8109 -3503.5363 -8566.2493 -4248.3219 -8150.3499 916.16484 667.48874 + 14000 599.18774 -2254.3181 -1518.4061 -1323.6182 -9932.0018 1945.9013 -363.07726 + 14100 629.54058 4149.2744 6444.8456 3122.7675 -9774.9087 70.257412 -983.32357 + 14200 630.64148 5636.3595 5417.1488 3451.4304 -11251.944 732.63001 1698.3517 + 14300 636.88054 6490.1485 1139.4007 1854.2365 -9329.3564 -955.22579 326.65417 + 14400 608.95937 679.53975 -1505.1824 -1360.3363 -9304.1935 978.12975 -59.169424 + 14500 601.23153 -8726.9266 -8328.2526 -5451.5865 -9932.2473 -134.71397 -85.634134 + 14600 605.48952 -3495.0302 -4973.9138 -7344.2898 -8647.3621 -1683.4037 144.07088 + 14700 618.5206 -3718.3486 -1424.544 -2937.9027 -11590.465 -466.24143 -2052.2054 + 14800 616.59782 1573.1062 4233.0615 395.74859 -11489.134 -219.51579 433.70467 + 14900 659.26114 5021.2518 5225.6412 6167.347 -8150.4749 -538.45633 680.72634 + 15000 659.25733 3609.8095 6458.2228 7989.8189 -11192.671 100.52458 1013.6743 + 15100 631.84165 97.725952 211.89405 -255.96383 -10647.53 -1501.9936 757.81726 + 15200 652.80392 -4495.9435 -4888.0664 -2569.0601 -7406.2023 257.16208 -932.41288 + 15300 675.35073 -4116.5275 -3778.8935 -7290.7357 -11400.851 293.65728 -1107.7338 + 15400 647.57172 -1764.3426 -5117.6233 -3121.0357 -8998.0471 -1350.4874 948.95114 + 15500 617.07484 -1493.4646 2515.4476 2552.9605 -9128.6045 -389.22106 -1166.351 + 15600 636.50861 3200.8813 5598.2178 3776.9504 -12654.357 -472.67282 -535.11673 + 15700 594.0731 4139.2978 5869.1939 4608.5816 -8660.8825 -793.3936 159.00429 + 15800 609.3601 2084.9274 621.32879 1500.7841 -11679.222 1274.4954 527.27307 + 15900 608.23613 -1467.2674 -5781.237 -4508.5759 -5709.0493 -118.43532 1088.8165 + 16000 583.35692 -4314.4395 -1277.4884 -4541.7272 -11476.052 -180.94491 -1488.5668 + 16100 602.80528 -7503.2244 -1077.6597 -2019.0774 -8079.0197 979.96691 337.49128 + 16200 575.17523 48.064858 20.90471 3956.6362 -11226.444 105.64103 562.77638 + 16300 562.93544 5635.2302 3983.9899 6298.8042 -8059.286 422.09141 -137.96608 + 16400 625.78949 3422.1465 1941.975 1059.6869 -11356.134 -113.71934 1224.354 + 16500 600.99485 484.64163 1522.1817 -1768.7325 -5258.1434 828.78727 -1289.069 + 16600 586.36732 -1286.312 -2153.5895 -1279.5514 -10425.35 -1560.6553 475.39553 + 16700 617.02201 -2422.3058 -1537.573 -6349.8192 -11548.985 1274.3353 -528.74896 + 16800 602.2294 -911.26767 -914.33459 -2646.7866 -10589.36 -190.4123 -958.10146 + 16900 567.51537 1522.7727 824.21663 545.02062 -9966.4721 -1495.5384 35.112304 + 17000 608.43577 6992.611 7966.003 6093.2675 -10797.159 -54.653364 -214.77759 + 17100 594.7589 4585.0662 6860.3557 4334.7767 -9592.0026 -806.53225 -691.65886 + 17200 609.03174 -103.49013 -830.99725 -89.697769 -9841.7978 783.85057 -42.059977 + 17300 577.5032 -6535.1979 -6894.7487 -579.13339 -11399.067 232.09278 1063.1021 + 17400 592.79841 -3737.7485 -2488.0052 -4241.5011 -8586.8323 -193.46611 -945.24642 + 17500 593.36065 -2114.1132 387.55666 -956.59598 -7419.1434 475.81586 98.523189 + 17600 605.97259 2354.7709 -1121.2395 4589.4855 -6978.2443 -378.77761 -1142.1378 + 17700 608.13402 4158.9712 -217.24423 1216.2658 -12272.663 -1382.6361 -727.71601 + 17800 627.40665 765.97111 5724.3737 4232.5439 -13312.495 -420.77837 411.64338 + 17900 620.26403 810.35844 2514.3486 -291.35461 -8024.9098 -668.70499 277.93765 + 18000 658.06643 77.46526 -2625.1401 -4259.0104 -9696.9346 -1252.5503 1133.9307 + 18100 610.8745 -5840.2706 -6322.1457 -3882.9747 -11867.74 -296.91835 276.50503 + 18200 618.60469 -2283.045 -2039.3552 -2886.5205 -8313.8411 47.663907 617.70349 + 18300 620.93157 -1202.7586 1588.237 2408.8614 -10518.273 152.89283 677.03984 + 18400 627.13957 3048.3835 5556.1661 5811.2475 -10576.032 1215.6153 -148.99795 + 18500 625.94801 4264.7309 3477.8588 2628.4906 -9153.1186 1181.1776 -1635.7628 + 18600 622.64636 5262.4892 2103.5974 1428.0094 -9249.7315 -638.64365 2013.8476 + 18700 584.00743 -3081.1288 -1092.8084 -614.87191 -12072.206 -3.3860818 -209.18698 + 18800 603.89026 -2837.256 -2464.2004 -4104.9191 -11274.988 213.25667 -685.40543 + 18900 599.75836 -6401.1562 -4614.1815 -3609.0863 -8681.2526 580.10047 -977.74629 + 19000 600.59881 -2921.3236 -453.25893 1507.1078 -7325.4299 721.97437 182.06052 + 19100 560.42263 4232.8755 2637.4725 3111.9129 -9542.1688 -180.76512 -305.22348 + 19200 575.90822 4901.4471 2455.9989 1993.591 -11375.02 -617.85238 -987.29497 + 19300 573.64172 6150.9357 3684.9187 -232.96408 -13870.829 -890.49885 479.57109 + 19400 584.49511 -2878.7716 -2618.1079 -677.61644 -11600.343 3083.8754 299.48283 + 19500 580.01102 -1853.4665 -1883.8079 -2506.6295 -11165.73 1213.4406 1518.2189 + 19600 586.54376 -3241.0725 -1159.1065 -2602.6725 -6755.1336 65.248733 -126.39133 + 19700 563.76829 -953.66522 -1719.2586 2068.0954 -10009.3 -332.63018 588.21915 + 19800 587.28806 2253.6347 8423.5514 1338.6781 -10854.794 -271.90578 -728.28536 + 19900 586.67958 2119.8007 4238.086 1739.8343 -10881.606 197.58163 625.01521 + 20000 577.1146 -481.42825 -1046.3708 2417.5108 -9370.1295 674.87445 -713.46447 +Loop time of 3.76444 on 4 procs for 10000 steps with 500 atoms + +Performance: 459.033 ns/day, 0.052 hours/ns, 2656.440 timesteps/s +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7631 | 2.8184 | 2.91 | 3.3 | 74.87 +Neigh | 0.1452 | 0.14825 | 0.15475 | 1.0 | 3.94 +Comm | 0.35653 | 0.42847 | 0.49527 | 8.1 | 11.38 +Output | 0.0088019 | 0.010534 | 0.015527 | 2.8 | 0.28 +Modify | 0.30177 | 0.33373 | 0.36411 | 5.2 | 8.87 +Other | | 0.02503 | | | 0.66 + +Nlocal: 125 ave 126 max 124 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 1598.75 ave 1625 max 1579 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 8709.5 ave 8762 max 8675 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 34838 +Ave neighs/atom = 69.676 +Neighbor list builds = 397 +Dangerous builds = 0 +Per MPI rank memory allocation (min/avg/max) = 4.058 | 4.058 | 4.058 Mbytes +Step Temp Pxx Pyy Pzz Pxy Pxz Pyz + 20000 577.1146 -481.42825 -1046.3708 2417.5108 -9370.1295 674.87445 -713.46447 + 20100 604.36803 1484.7186 1504.7689 -121.48152 -6916.3299 -615.21083 556.80824 + 20200 577.20725 -25.006669 3191.534 -3672.9543 -12638.944 380.8416 -542.12811 + 20300 613.17918 1107.4719 -190.86445 -1293.3667 -9811.1278 -598.86019 822.35762 + 20400 598.69607 -1007.4206 -3662.2853 -1389.7984 -8338.0617 215.67759 -749.14919 + 20500 607.15479 -5448.4873 1230.9711 -1038.1257 -12021.182 663.13641 198.64156 + 20600 591.00739 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-9878.6629 -198.4277 171.41107 + 29300 603.09104 1881.9871 1416.9869 2627.4771 -10543.607 498.40251 -959.29802 + 29400 594.06496 -3607.9477 2206.0916 -1098.6891 -9526.962 -922.31493 -973.89099 + 29500 619.48524 -4857.6889 -7940.507 -4873.3084 -6485.5716 -160.11061 312.41138 + 29600 608.63306 -1169.0524 -4396.0797 -1026.4404 -11793.823 -83.275861 -118.56396 + 29700 573.59042 3904.4281 1498.8247 -5219.5372 -10641.609 -433.91653 -264.38751 + 29800 578.81508 3574.6571 493.38829 2266.9973 -6449.0462 -283.35829 592.84622 + 29900 570.60306 2235.6317 49.337576 2544.2358 -9104.3485 -519.08388 166.07569 + 30000 560.20016 -3277.214 2789.5183 -90.218855 -12643.324 350.34246 1247.5469 +Loop time of 3.75476 on 4 procs for 10000 steps with 500 atoms + +Performance: 460.216 ns/day, 0.052 hours/ns, 2663.285 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.786 | 2.8439 | 2.9806 | 4.7 | 75.74 +Neigh | 0.14653 | 0.15108 | 0.16297 | 1.8 | 4.02 +Comm | 0.28847 | 0.43147 | 0.49811 | 12.8 | 11.49 +Output | 0.0033712 | 0.0048664 | 0.0091705 | 3.6 | 0.13 +Modify | 0.28143 | 0.29057 | 0.29483 | 1.0 | 7.74 +Other | | 0.03292 | | | 0.88 + +Nlocal: 125 ave 127 max 123 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 1548 ave 1560 max 1536 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 8686.5 ave 8913 max 8531 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 34746 +Ave neighs/atom = 69.492 +Neighbor list builds = 403 +Dangerous builds = 0 +Total wall time: 0:00:11 From a20c38af80390c2856a5e031d281383e66f0abfe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 22 Oct 2018 16:14:18 -0400 Subject: [PATCH 13/33] complete implementation of using an instance of fix STORE for persistent storage --- src/fix_nh.cpp | 73 ++++++++++++++++++++++++++++++++------------------ src/fix_nh.h | 4 +-- 2 files changed, 49 insertions(+), 28 deletions(-) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index cbd1f34152..b7f4390b4e 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -71,6 +71,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : // for CauchyStat usePK = 1; + restartPK = 0; restart_global = 1; restart_stored = 0; @@ -79,7 +80,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : pcouple = NONE; drag = 0.0; allremap = 1; - id_dilate = NULL; mtchain = mpchain = 3; nc_tchain = nc_pchain = 1; mtk_flag = 1; @@ -94,8 +94,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : tcomputeflag = 0; pcomputeflag = 0; - id_temp = NULL; - id_press = NULL; // turn on tilt factor scaling, whenever applicable @@ -348,14 +346,15 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; } else if (strcmp(arg[iarg],"cauchystat") == 0) { + usePK = 0; if (iarg+3 > narg) error->all(FLERR, "Illegal fix npt cauchystat command:" " wrong number of arguments"); if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) - error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); + error->all(FLERR,"Illegal cauchystat continue value. " + "Must be 'yes' or 'no'"); alpha = force->numeric(FLERR,arg[iarg+1]); restartPK = !strcmp(arg[iarg+2],"yes"); - CauchyStat_init(); iarg += 3; } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); @@ -594,6 +593,14 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ +void FixNH::post_constructor() +{ + if (!usePK) CauchyStat_init(); + else CauchyStat_cleanup(); +} + +/* ---------------------------------------------------------------------- */ + FixNH::~FixNH() { if (copymode) return; @@ -2439,12 +2446,11 @@ void FixNH::CauchyStat_init() } if (!id_store) { - int n = strlen(id) + 11; + int n = strlen(id) + 14; id_store = new char[n]; strcpy(id_store,id); - strcat(id_store,"_FIX_STORE"); + strcat(id_store,"_FIX_NH_STORE"); } - restart_stored = modify->find_fix(id_store); if (restartPK==1 && restart_stored < 0) @@ -2455,26 +2461,22 @@ void FixNH::CauchyStat_init() error->all(FLERR,"Illegal cauchystat command: " " Alpha cannot be zero or negative."); - - if (restartPK == 0) { - if (restart_stored < 0) { - char **newarg = new char *[6]; - newarg[0] = id_store; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "STORE"; - newarg[3] = (char *) "global"; - newarg[4] = (char *) "1"; - newarg[5] = (char *) "6"; - modify->add_fix(6,newarg); - delete[] newarg; - } - int n = modify->find_fix(id_store); - init_store = (FixStore *)modify->fix[n]; + if (restart_stored < 0) { + char **newarg = new char *[6]; + newarg[0] = id_store; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "STORE"; + newarg[3] = (char *) "global"; + newarg[4] = (char *) "1"; + newarg[5] = (char *) "6"; + modify->add_fix(6,newarg); + delete[] newarg; + restart_stored = modify->find_fix(id_store); } + init_store = (FixStore *)modify->fix[restart_stored]; initRUN = 0; initPK = 1; - usePK = 0; #define H0(row,col) (H0[(row-1)][(col-1)]) #define invH0(row,col) (invH0[(row-1)][(col-1)]) @@ -2498,7 +2500,26 @@ void FixNH::CauchyStat_init() #undef invH0 } +/* ---------------------------------------------------------------------- + cleanup when not using Cauchystat +------------------------------------------------------------------------- */ +void FixNH::CauchyStat_cleanup() +{ + if (id_store) { + modify->delete_fix(id_store); + delete[] id_store; + } else { + int n = strlen(id) + 14; + id_store = new char[n]; + strcpy(id_store,id); + strcat(id_store,"_FIX_NH_STORE"); + modify->delete_fix(id_store); + delete[] id_store; + } + id_store = NULL; + restart_stored = -1; +} /* ---------------------------------------------------------------------- Cauchystat @@ -2589,6 +2610,7 @@ void FixNH::CauchyStat() //initialize: if (initPK==1) { if (restartPK==1) { + double *setPKinit = init_store->astore[0]; setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; @@ -2623,14 +2645,13 @@ void FixNH::CauchyStat() p_hydro /= pdim; // save information for Cauchystat restart - + double *setPKinit = init_store->astore[0]; setPKinit[0] = setcauchy(1,1); setPKinit[1] = setcauchy(1,2); setPKinit[2] = setcauchy(1,3); setPKinit[3] = setcauchy(2,2); setPKinit[4] = setcauchy(2,3); setPKinit[5] = setcauchy(3,3); - restart_stored=1; #undef H #undef Hdot diff --git a/src/fix_nh.h b/src/fix_nh.h index 50dc8210ab..2bc64281ff 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -21,6 +21,7 @@ namespace LAMMPS_NS { class FixNH : public Fix { public: FixNH(class LAMMPS *, int, char **); + virtual void post_constructor(); virtual ~FixNH(); int setmask(); virtual void init(); @@ -151,8 +152,6 @@ class FixNH : public Fix { double setPK[3][3]; // current set values of the PK stress // (this is modified until the cauchy // stress converges) - double setPKinit[6]; // initialization value of setPK for - // continuation runs double alpha; // integration parameter for the cauchystat int initPK; // 1 if setPK needs to be initialized either // from cauchy or restart, else 0 @@ -164,6 +163,7 @@ class FixNH : public Fix { // else 1 (pressure->vector available) void CauchyStat_init(); + void CauchyStat_cleanup(); void CauchyStat(); void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], From a726cb50e170c0b68dbec8736052acbb06989bf4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 22 Oct 2018 16:35:55 -0400 Subject: [PATCH 14/33] fix uninitialized data issue detected by valgrind --- src/fix_nh.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index b7f4390b4e..bcae8b23dd 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -71,6 +71,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : // for CauchyStat usePK = 1; + initRUN = 0; restartPK = 0; restart_global = 1; restart_stored = 0; From d1ff90eacfdf5f0c794b2452057b88a1d6bdda20 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Nov 2018 17:18:37 -0500 Subject: [PATCH 15/33] copy and rename fix_nh.cpp/.h to USER-CAUCHY/fix_cauchy.cpp/.h related changes this moves the code into the corresponding folders, renames the classes, adds copies of the doc files, moves the examples, integrates the USER-CAUCHY package into the build system. --- cmake/CMakeLists.txt | 3 +- doc/src/Commands_fix.txt | 1 + doc/src/fixes.txt | 1 + doc/src/lammps.book | 1 + .../cauchy}/Mishin-Ni-Al-2009.eam.alloy | 0 examples/{cauchystat => USER/cauchy}/README | 0 .../{cauchystat => USER/cauchy}/in.cauchystat | 6 +- .../cauchy}/log.10Oct2018.cauchystat.g++.4 | 0 src/.gitignore | 3 + src/Makefile | 5 +- src/USER-CAUCHY/fix_cauchy.cpp | 2797 +++++++++++++++++ src/USER-CAUCHY/fix_cauchy.h | 310 ++ src/USER-CAUCHY/fix_npt_cauchy.cpp | 68 + src/USER-CAUCHY/fix_npt_cauchy.h | 48 + 14 files changed, 3237 insertions(+), 6 deletions(-) rename examples/{cauchystat => USER/cauchy}/Mishin-Ni-Al-2009.eam.alloy (100%) rename examples/{cauchystat => USER/cauchy}/README (100%) rename examples/{cauchystat => USER/cauchy}/in.cauchystat (93%) rename examples/{cauchystat => USER/cauchy}/log.10Oct2018.cauchystat.g++.4 (100%) create mode 100644 src/USER-CAUCHY/fix_cauchy.cpp create mode 100644 src/USER-CAUCHY/fix_cauchy.h create mode 100644 src/USER-CAUCHY/fix_npt_cauchy.cpp create mode 100644 src/USER-CAUCHY/fix_npt_cauchy.h diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b3c0a70e4a..3806b5bf0c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -168,7 +168,8 @@ set(LAMMPS_API_DEFINES) set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MESSAGE MISC MOLECULE PERI REAX REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD - USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION + USER-BOCS USER-CAUCHY USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SMD USER-SMTBQ diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index 58828d5c9e..1d12f84298 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -110,6 +110,7 @@ OPT. "npt (kio)"_fix_nh.html, "npt/asphere (o)"_fix_npt_asphere.html, "npt/body"_fix_npt_body.html, +"npt/cauchy"_fix_cauchy.html, "npt/eff"_fix_nh_eff.html, "npt/sphere (o)"_fix_npt_sphere.html, "npt/uef"_fix_nh_uef.html, diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 66f6633124..b91e68a7f8 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -89,6 +89,7 @@ Fixes :h1 fix_nphug fix_npt_asphere fix_npt_body + fix_cauchy fix_npt_sphere fix_nve fix_nve_asphere diff --git a/doc/src/lammps.book b/doc/src/lammps.book index f739712f08..b1973cd036 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -308,6 +308,7 @@ fix_nph_sphere.html fix_nphug.html fix_npt_asphere.html fix_npt_body.html +fix_npt_cauchy.html fix_npt_sphere.html fix_nve.html fix_nve_asphere.html diff --git a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy b/examples/USER/cauchy/Mishin-Ni-Al-2009.eam.alloy similarity index 100% rename from examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy rename to examples/USER/cauchy/Mishin-Ni-Al-2009.eam.alloy diff --git a/examples/cauchystat/README b/examples/USER/cauchy/README similarity index 100% rename from examples/cauchystat/README rename to examples/USER/cauchy/README diff --git a/examples/cauchystat/in.cauchystat b/examples/USER/cauchy/in.cauchystat similarity index 93% rename from examples/cauchystat/in.cauchystat rename to examples/USER/cauchy/in.cauchystat index 0505cf29c9..8a95f48f1a 100644 --- a/examples/cauchystat/in.cauchystat +++ b/examples/USER/cauchy/in.cauchystat @@ -25,7 +25,7 @@ thermo 100 thermo_style custom step temp pxx pyy pzz pxy pxz pyz compute cna all cna/atom 2.8 -fix 1 all npt temp 600.0 600.0 1.0 & +fix 1 all npt/cauchy temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & @@ -62,7 +62,7 @@ run 10000 info fixes -fix 1 all npt temp 600.0 600.0 1.0 & +fix 1 all npt/cauchy temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & @@ -73,7 +73,7 @@ info fixes run 10000 -fix 1 all npt temp 600.0 600.0 1.0 & +fix 1 all npt/cauchy temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & diff --git a/examples/cauchystat/log.10Oct2018.cauchystat.g++.4 b/examples/USER/cauchy/log.10Oct2018.cauchystat.g++.4 similarity index 100% rename from examples/cauchystat/log.10Oct2018.cauchystat.g++.4 rename to examples/USER/cauchy/log.10Oct2018.cauchystat.g++.4 diff --git a/src/.gitignore b/src/.gitignore index 4f517af3af..cb52b14cd4 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -49,6 +49,9 @@ /fix_qeq*.cpp /fix_qeq*.h +/fix_*cauchy.cpp +/fix_*cauchy.h + /compute_test_nbl.cpp /compute_test_nbl.h /pair_multi_lucy.cpp diff --git a/src/Makefile b/src/Makefile index 7d31c81c75..4e0e49b3f5 100644 --- a/src/Makefile +++ b/src/Makefile @@ -57,8 +57,9 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ molecule mpiio mscg opt peri poems \ python qeq reax replica rigid shock snap spin srd voronoi -PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \ - user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ +PACKUSER = user-atc user-awpmd user-bocs user-cauchy user-cgdna user-cgsdk \ + user-colvars user-diffraction user-dpd user-drude user-eff \ + user-fep user-h5md \ user-intel user-lb user-manifold user-meamc user-meso \ user-mgpt user-misc user-mofff user-molfile \ user-netcdf user-omp user-phonon user-ptm user-qmmm user-qtb \ diff --git a/src/USER-CAUCHY/fix_cauchy.cpp b/src/USER-CAUCHY/fix_cauchy.cpp new file mode 100644 index 0000000000..d2cd6c3a59 --- /dev/null +++ b/src/USER-CAUCHY/fix_cauchy.cpp @@ -0,0 +1,2797 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_cauchy.h" +#include "math_extra.h" +#include "atom.h" +#include "force.h" +#include "group.h" +#include "comm.h" +#include "neighbor.h" +#include "irregular.h" +#include "modify.h" +#include "fix_deform.h" +#include "fix_store.h" +#include "compute.h" +#include "kspace.h" +#include "update.h" +#include "respa.h" +#include "domain.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define DELTAFLIP 0.1 +#define TILTMAX 1.5 + +enum{NOBIAS,BIAS}; +enum{NONE,XYZ,XY,YZ,XZ}; +enum{ISO,ANISO,TRICLINIC}; + +/* ---------------------------------------------------------------------- + NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion + ---------------------------------------------------------------------- */ + +FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), + rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL), + eta(NULL), eta_dot(NULL), eta_dotdot(NULL), + eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), + etap_mass(NULL), id_store(NULL),init_store(NULL) +{ + if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + + dynamic_group_allow = 1; + time_integrate = 1; + scalar_flag = 1; + vector_flag = 1; + global_freq = 1; + extscalar = 1; + extvector = 0; + + // for CauchyStat + + usePK = 1; + initRUN = 0; + restartPK = 0; + restart_global = 1; + restart_stored = 0; + + // default values + + pcouple = NONE; + drag = 0.0; + allremap = 1; + mtchain = mpchain = 3; + nc_tchain = nc_pchain = 1; + mtk_flag = 1; + deviatoric_flag = 0; + nreset_h0 = 0; + eta_mass_flag = 1; + omega_mass_flag = 0; + etap_mass_flag = 0; + flipflag = 1; + dipole_flag = 0; + dlm_flag = 0; + + tcomputeflag = 0; + pcomputeflag = 0; + + // turn on tilt factor scaling, whenever applicable + + dimension = domain->dimension; + + scaleyz = scalexz = scalexy = 0; + if (domain->yperiodic && domain->xy != 0.0) scalexy = 1; + if (domain->zperiodic && dimension == 3) { + if (domain->yz != 0.0) scaleyz = 1; + if (domain->xz != 0.0) scalexz = 1; + } + + // set fixed-point to default = center of cell + + fixedpoint[0] = 0.5*(domain->boxlo[0]+domain->boxhi[0]); + fixedpoint[1] = 0.5*(domain->boxlo[1]+domain->boxhi[1]); + fixedpoint[2] = 0.5*(domain->boxlo[2]+domain->boxhi[2]); + + // used by FixNVTSllod to preserve non-default value + + mtchain_default_flag = 1; + + tstat_flag = 0; + double t_period = 0.0; + + double p_period[6]; + for (int i = 0; i < 6; i++) { + p_start[i] = p_stop[i] = p_period[i] = p_target[i] = 0.0; + p_flag[i] = 0; + } + + // process keywords + + int iarg = 3; + + while (iarg < narg) { + if (strcmp(arg[iarg],"temp") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + tstat_flag = 1; + t_start = force->numeric(FLERR,arg[iarg+1]); + t_target = t_start; + t_stop = force->numeric(FLERR,arg[iarg+2]); + t_period = force->numeric(FLERR,arg[iarg+3]); + if (t_start <= 0.0 || t_stop <= 0.0) + error->all(FLERR, + "Target temperature for fix nvt/npt/nph cannot be 0.0"); + iarg += 4; + + } else if (strcmp(arg[iarg],"iso") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + pcouple = XYZ; + p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); + p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); + p_period[0] = p_period[1] = p_period[2] = + force->numeric(FLERR,arg[iarg+3]); + p_flag[0] = p_flag[1] = p_flag[2] = 1; + if (dimension == 2) { + p_start[2] = p_stop[2] = p_period[2] = 0.0; + p_flag[2] = 0; + } + iarg += 4; + } else if (strcmp(arg[iarg],"aniso") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + pcouple = NONE; + p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); + p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); + p_period[0] = p_period[1] = p_period[2] = + force->numeric(FLERR,arg[iarg+3]); + p_flag[0] = p_flag[1] = p_flag[2] = 1; + if (dimension == 2) { + p_start[2] = p_stop[2] = p_period[2] = 0.0; + p_flag[2] = 0; + } + iarg += 4; + } else if (strcmp(arg[iarg],"tri") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + pcouple = NONE; + scalexy = scalexz = scaleyz = 0; + p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); + p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); + p_period[0] = p_period[1] = p_period[2] = + force->numeric(FLERR,arg[iarg+3]); + p_flag[0] = p_flag[1] = p_flag[2] = 1; + p_start[3] = p_start[4] = p_start[5] = 0.0; + p_stop[3] = p_stop[4] = p_stop[5] = 0.0; + p_period[3] = p_period[4] = p_period[5] = + force->numeric(FLERR,arg[iarg+3]); + p_flag[3] = p_flag[4] = p_flag[5] = 1; + if (dimension == 2) { + p_start[2] = p_stop[2] = p_period[2] = 0.0; + p_flag[2] = 0; + p_start[3] = p_stop[3] = p_period[3] = 0.0; + p_flag[3] = 0; + p_start[4] = p_stop[4] = p_period[4] = 0.0; + p_flag[4] = 0; + } + iarg += 4; + } else if (strcmp(arg[iarg],"x") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_start[0] = force->numeric(FLERR,arg[iarg+1]); + p_stop[0] = force->numeric(FLERR,arg[iarg+2]); + p_period[0] = force->numeric(FLERR,arg[iarg+3]); + p_flag[0] = 1; + deviatoric_flag = 1; + iarg += 4; + } else if (strcmp(arg[iarg],"y") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_start[1] = force->numeric(FLERR,arg[iarg+1]); + p_stop[1] = force->numeric(FLERR,arg[iarg+2]); + p_period[1] = force->numeric(FLERR,arg[iarg+3]); + p_flag[1] = 1; + deviatoric_flag = 1; + iarg += 4; + } else if (strcmp(arg[iarg],"z") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_start[2] = force->numeric(FLERR,arg[iarg+1]); + p_stop[2] = force->numeric(FLERR,arg[iarg+2]); + p_period[2] = force->numeric(FLERR,arg[iarg+3]); + p_flag[2] = 1; + deviatoric_flag = 1; + iarg += 4; + if (dimension == 2) + error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + + } else if (strcmp(arg[iarg],"yz") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_start[3] = force->numeric(FLERR,arg[iarg+1]); + p_stop[3] = force->numeric(FLERR,arg[iarg+2]); + p_period[3] = force->numeric(FLERR,arg[iarg+3]); + p_flag[3] = 1; + deviatoric_flag = 1; + scaleyz = 0; + iarg += 4; + if (dimension == 2) + error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + } else if (strcmp(arg[iarg],"xz") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_start[4] = force->numeric(FLERR,arg[iarg+1]); + p_stop[4] = force->numeric(FLERR,arg[iarg+2]); + p_period[4] = force->numeric(FLERR,arg[iarg+3]); + p_flag[4] = 1; + deviatoric_flag = 1; + scalexz = 0; + iarg += 4; + if (dimension == 2) + error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + } else if (strcmp(arg[iarg],"xy") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_start[5] = force->numeric(FLERR,arg[iarg+1]); + p_stop[5] = force->numeric(FLERR,arg[iarg+2]); + p_period[5] = force->numeric(FLERR,arg[iarg+3]); + p_flag[5] = 1; + deviatoric_flag = 1; + scalexy = 0; + iarg += 4; + + } else if (strcmp(arg[iarg],"couple") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ; + else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY; + else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ; + else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ; + else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE; + else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + + } else if (strcmp(arg[iarg],"drag") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + drag = force->numeric(FLERR,arg[iarg+1]); + if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"dilate") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"all") == 0) allremap = 1; + else { + allremap = 0; + delete [] id_dilate; + int n = strlen(arg[iarg+1]) + 1; + id_dilate = new char[n]; + strcpy(id_dilate,arg[iarg+1]); + int idilate = group->find(id_dilate); + if (idilate == -1) + error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); + } + iarg += 2; + + } else if (strcmp(arg[iarg],"tchain") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + mtchain = force->inumeric(FLERR,arg[iarg+1]); + // used by FixNVTSllod to preserve non-default value + mtchain_default_flag = 0; + if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"pchain") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + mpchain = force->inumeric(FLERR,arg[iarg+1]); + if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"mtk") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"yes") == 0) mtk_flag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) mtk_flag = 0; + else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"tloop") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + nc_tchain = force->inumeric(FLERR,arg[iarg+1]); + if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"ploop") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + nc_pchain = force->inumeric(FLERR,arg[iarg+1]); + if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"nreset") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + nreset_h0 = force->inumeric(FLERR,arg[iarg+1]); + if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"scalexy") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"yes") == 0) scalexy = 1; + else if (strcmp(arg[iarg+1],"no") == 0) scalexy = 0; + else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"scalexz") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"yes") == 0) scalexz = 1; + else if (strcmp(arg[iarg+1],"no") == 0) scalexz = 0; + else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"scaleyz") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"yes") == 0) scaleyz = 1; + else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0; + else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"flip") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"yes") == 0) flipflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0; + else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"update") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1; + else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { + dipole_flag = 1; + dlm_flag = 1; + } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; + } else if (strcmp(arg[iarg],"cauchystat") == 0) { + usePK = 0; + if (iarg+3 > narg) error->all(FLERR, + "Illegal fix npt cauchystat command:" + " wrong number of arguments"); + if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) + error->all(FLERR,"Illegal cauchystat continue value. " + "Must be 'yes' or 'no'"); + alpha = force->numeric(FLERR,arg[iarg+1]); + restartPK = !strcmp(arg[iarg+2],"yes"); + iarg += 3; + } else if (strcmp(arg[iarg],"fixedpoint") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); + fixedpoint[1] = force->numeric(FLERR,arg[iarg+2]); + fixedpoint[2] = force->numeric(FLERR,arg[iarg+3]); + iarg += 4; + + // disc keyword is also parsed in fix/nh/sphere + + } else if (strcmp(arg[iarg],"disc") == 0) { + iarg++; + + // keywords erate, strain, and ext are also parsed in fix/nh/uef + + } else if (strcmp(arg[iarg],"erate") == 0) { + iarg += 3; + } else if (strcmp(arg[iarg],"strain") == 0) { + iarg += 3; + } else if (strcmp(arg[iarg],"ext") == 0) { + iarg += 2; + + } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + } + + // error checks + + if (dimension == 2 && (p_flag[2] || p_flag[3] || p_flag[4])) + error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + if (dimension == 2 && (pcouple == YZ || pcouple == XZ)) + error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + if (dimension == 2 && (scalexz == 1 || scaleyz == 1 )) + error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + + if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0)) + error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + if (pcouple == XYZ && dimension == 3 && p_flag[2] == 0) + error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0)) + error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0)) + error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0)) + error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + + // require periodicity in tensile dimension + + if (p_flag[0] && domain->xperiodic == 0) + error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + if (p_flag[1] && domain->yperiodic == 0) + error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + if (p_flag[2] && domain->zperiodic == 0) + error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + + // require periodicity in 2nd dim of off-diagonal tilt component + + if (p_flag[3] && domain->zperiodic == 0) + error->all(FLERR, + "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + if (p_flag[4] && domain->zperiodic == 0) + error->all(FLERR, + "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + if (p_flag[5] && domain->yperiodic == 0) + error->all(FLERR, + "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + + if (scaleyz == 1 && domain->zperiodic == 0) + error->all(FLERR,"Cannot use fix nvt/npt/nph " + "with yz scaling when z is non-periodic dimension"); + if (scalexz == 1 && domain->zperiodic == 0) + error->all(FLERR,"Cannot use fix nvt/npt/nph " + "with xz scaling when z is non-periodic dimension"); + if (scalexy == 1 && domain->yperiodic == 0) + error->all(FLERR,"Cannot use fix nvt/npt/nph " + "with xy scaling when y is non-periodic dimension"); + + if (p_flag[3] && scaleyz == 1) + error->all(FLERR,"Cannot use fix nvt/npt/nph with " + "both yz dynamics and yz scaling"); + if (p_flag[4] && scalexz == 1) + error->all(FLERR,"Cannot use fix nvt/npt/nph with " + "both xz dynamics and xz scaling"); + if (p_flag[5] && scalexy == 1) + error->all(FLERR,"Cannot use fix nvt/npt/nph with " + "both xy dynamics and xy scaling"); + + if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5])) + error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " + "fix nvt/npt/nph with non-triclinic box"); + + if (pcouple == XYZ && dimension == 3 && + (p_start[0] != p_start[1] || p_start[0] != p_start[2] || + p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] || + p_period[0] != p_period[1] || p_period[0] != p_period[2])) + error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + if (pcouple == XYZ && dimension == 2 && + (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] || + p_period[0] != p_period[1])) + error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + if (pcouple == XY && + (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] || + p_period[0] != p_period[1])) + error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + if (pcouple == YZ && + (p_start[1] != p_start[2] || p_stop[1] != p_stop[2] || + p_period[1] != p_period[2])) + error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + if (pcouple == XZ && + (p_start[0] != p_start[2] || p_stop[0] != p_stop[2] || + p_period[0] != p_period[2])) + error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + + if (dipole_flag) { + if (!atom->sphere_flag) + error->all(FLERR,"Using update dipole flag requires atom style sphere"); + if (!atom->mu_flag) + error->all(FLERR,"Using update dipole flag requires atom attribute mu"); + } + + if ((tstat_flag && t_period <= 0.0) || + (p_flag[0] && p_period[0] <= 0.0) || + (p_flag[1] && p_period[1] <= 0.0) || + (p_flag[2] && p_period[2] <= 0.0) || + (p_flag[3] && p_period[3] <= 0.0) || + (p_flag[4] && p_period[4] <= 0.0) || + (p_flag[5] && p_period[5] <= 0.0)) + error->all(FLERR,"Fix nvt/npt/nph damping parameters must be > 0.0"); + + // set pstat_flag and box change and restart_pbc variables + + pre_exchange_flag = 0; + pstat_flag = 0; + pstyle = ISO; + + for (int i = 0; i < 6; i++) + if (p_flag[i]) pstat_flag = 1; + + if (pstat_flag) { + if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; + if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1; + no_change_box = 1; + if (allremap == 0) restart_pbc = 1; + + // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof + // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof + // else pstyle = ANISO -> 3 dof + + if (p_flag[3] || p_flag[4] || p_flag[5]) pstyle = TRICLINIC; + else if (pcouple == XYZ || (dimension == 2 && pcouple == XY)) pstyle = ISO; + else pstyle = ANISO; + + // pre_exchange only required if flips can occur due to shape changes + + if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) + pre_exchange_flag = 1; + if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || + domain->xy != 0.0)) + pre_exchange_flag = 1; + } + + // convert input periods to frequencies + + t_freq = 0.0; + p_freq[0] = p_freq[1] = p_freq[2] = p_freq[3] = p_freq[4] = p_freq[5] = 0.0; + + if (tstat_flag) t_freq = 1.0 / t_period; + if (p_flag[0]) p_freq[0] = 1.0 / p_period[0]; + if (p_flag[1]) p_freq[1] = 1.0 / p_period[1]; + if (p_flag[2]) p_freq[2] = 1.0 / p_period[2]; + if (p_flag[3]) p_freq[3] = 1.0 / p_period[3]; + if (p_flag[4]) p_freq[4] = 1.0 / p_period[4]; + if (p_flag[5]) p_freq[5] = 1.0 / p_period[5]; + + // Nose/Hoover temp and pressure init + + size_vector = 0; + + if (tstat_flag) { + int ich; + eta = new double[mtchain]; + + // add one extra dummy thermostat, set to zero + + eta_dot = new double[mtchain+1]; + eta_dot[mtchain] = 0.0; + eta_dotdot = new double[mtchain]; + for (ich = 0; ich < mtchain; ich++) { + eta[ich] = eta_dot[ich] = eta_dotdot[ich] = 0.0; + } + eta_mass = new double[mtchain]; + size_vector += 2*2*mtchain; + } + + if (pstat_flag) { + omega[0] = omega[1] = omega[2] = 0.0; + omega_dot[0] = omega_dot[1] = omega_dot[2] = 0.0; + omega_mass[0] = omega_mass[1] = omega_mass[2] = 0.0; + omega[3] = omega[4] = omega[5] = 0.0; + omega_dot[3] = omega_dot[4] = omega_dot[5] = 0.0; + omega_mass[3] = omega_mass[4] = omega_mass[5] = 0.0; + if (pstyle == ISO) size_vector += 2*2*1; + else if (pstyle == ANISO) size_vector += 2*2*3; + else if (pstyle == TRICLINIC) size_vector += 2*2*6; + + if (mpchain) { + int ich; + etap = new double[mpchain]; + + // add one extra dummy thermostat, set to zero + + etap_dot = new double[mpchain+1]; + etap_dot[mpchain] = 0.0; + etap_dotdot = new double[mpchain]; + for (ich = 0; ich < mpchain; ich++) { + etap[ich] = etap_dot[ich] = + etap_dotdot[ich] = 0.0; + } + etap_mass = new double[mpchain]; + size_vector += 2*2*mpchain; + } + + if (deviatoric_flag) size_vector += 1; + } + + nrigid = 0; + rfix = NULL; + + if (pre_exchange_flag) irregular = new Irregular(lmp); + else irregular = NULL; + + // initialize vol0,t0 to zero to signal uninitialized + // values then assigned in init(), if necessary + + vol0 = t0 = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::post_constructor() +{ + if (!usePK) CauchyStat_init(); + else CauchyStat_cleanup(); +} + +/* ---------------------------------------------------------------------- */ + +FixCauchy::~FixCauchy() +{ + if (copymode) return; + + delete [] id_dilate; + delete [] rfix; + + delete [] id_store; + delete irregular; + + // delete temperature and pressure if fix created them + + if (tcomputeflag) modify->delete_compute(id_temp); + delete [] id_temp; + + if (tstat_flag) { + delete [] eta; + delete [] eta_dot; + delete [] eta_dotdot; + delete [] eta_mass; + } + + if (pstat_flag) { + if (pcomputeflag) modify->delete_compute(id_press); + delete [] id_press; + if (mpchain) { + delete [] etap; + delete [] etap_dot; + delete [] etap_dotdot; + delete [] etap_mass; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int FixCauchy::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + mask |= THERMO_ENERGY; + mask |= INITIAL_INTEGRATE_RESPA; + mask |= FINAL_INTEGRATE_RESPA; + if (pre_exchange_flag) mask |= PRE_EXCHANGE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::init() +{ + // recheck that dilate group has not been deleted + + if (allremap == 0) { + int idilate = group->find(id_dilate); + if (idilate == -1) + error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); + dilate_group_bit = group->bitmask[idilate]; + } + + // ensure no conflict with fix deform + + if (pstat_flag) + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style,"deform") == 0) { + int *dimflag = ((FixDeform *) modify->fix[i])->dimflag; + if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) || + (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) || + (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5])) + error->all(FLERR,"Cannot use fix npt and fix deform on " + "same component of stress tensor"); + } + + // set temperature and pressure ptrs + + int icompute = modify->find_compute(id_temp); + if (icompute < 0) + error->all(FLERR,"Temperature ID for fix nvt/npt does not exist"); + temperature = modify->compute[icompute]; + + if (temperature->tempbias) which = BIAS; + else which = NOBIAS; + + if (pstat_flag) { + icompute = modify->find_compute(id_press); + if (icompute < 0) + error->all(FLERR,"Pressure ID for fix npt/nph does not exist"); + pressure = modify->compute[icompute]; + } + + // set timesteps and frequencies + + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; + dthalf = 0.5 * update->dt; + dt4 = 0.25 * update->dt; + dt8 = 0.125 * update->dt; + dto = dthalf; + + p_freq_max = 0.0; + if (pstat_flag) { + p_freq_max = MAX(p_freq[0],p_freq[1]); + p_freq_max = MAX(p_freq_max,p_freq[2]); + if (pstyle == TRICLINIC) { + p_freq_max = MAX(p_freq_max,p_freq[3]); + p_freq_max = MAX(p_freq_max,p_freq[4]); + p_freq_max = MAX(p_freq_max,p_freq[5]); + } + pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); + } + + if (tstat_flag) + tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); + + // tally the number of dimensions that are barostatted + // set initial volume and reference cell, if not already done + + if (pstat_flag) { + pdim = p_flag[0] + p_flag[1] + p_flag[2]; + if (vol0 == 0.0) { + if (dimension == 3) vol0 = domain->xprd * domain->yprd * domain->zprd; + else vol0 = domain->xprd * domain->yprd; + h0_inv[0] = domain->h_inv[0]; + h0_inv[1] = domain->h_inv[1]; + h0_inv[2] = domain->h_inv[2]; + h0_inv[3] = domain->h_inv[3]; + h0_inv[4] = domain->h_inv[4]; + h0_inv[5] = domain->h_inv[5]; + } + } + + boltz = force->boltz; + nktv2p = force->nktv2p; + + if (force->kspace) kspace_flag = 1; + else kspace_flag = 0; + + if (strstr(update->integrate_style,"respa")) { + nlevels_respa = ((Respa *) update->integrate)->nlevels; + step_respa = ((Respa *) update->integrate)->step; + dto = 0.5*step_respa[0]; + } + + // detect if any rigid fixes exist so rigid bodies move when box is remapped + // rfix[] = indices to each fix rigid + + delete [] rfix; + nrigid = 0; + rfix = NULL; + + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->rigid_flag) nrigid++; + if (nrigid) { + rfix = new int[nrigid]; + nrigid = 0; + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->rigid_flag) rfix[nrigid++] = i; + } +} + +/* ---------------------------------------------------------------------- + compute T,P before integrator starts +------------------------------------------------------------------------- */ + +void FixCauchy::setup(int /*vflag*/) +{ + // tdof needed by compute_temp_target() + + t_current = temperature->compute_scalar(); + tdof = temperature->dof; + + // t_target is needed by NVT and NPT in compute_scalar() + // If no thermostat or using fix nphug, + // t_target must be defined by other means. + + if (tstat_flag && strstr(style,"nphug") == NULL) { + compute_temp_target(); + } else if (pstat_flag) { + + // t0 = reference temperature for masses + // cannot be done in init() b/c temperature cannot be called there + // is b/c Modify::init() inits computes after fixes due to dof dependence + // guesstimate a unit-dependent t0 if actual T = 0.0 + // if it was read in from a restart file, leave it be + + if (t0 == 0.0) { + t0 = temperature->compute_scalar(); + if (t0 == 0.0) { + if (strcmp(update->unit_style,"lj") == 0) t0 = 1.0; + else t0 = 300.0; + } + } + t_target = t0; + } + + if (pstat_flag) compute_press_target(); + + if (pstat_flag) { + if (pstyle == ISO) pressure->compute_scalar(); + else pressure->compute_vector(); + couple(); + pressure->addstep(update->ntimestep+1); + } + + // masses and initial forces on thermostat variables + + if (tstat_flag) { + eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); + for (int ich = 1; ich < mtchain; ich++) + eta_mass[ich] = boltz * t_target / (t_freq*t_freq); + for (int ich = 1; ich < mtchain; ich++) { + eta_dotdot[ich] = (eta_mass[ich-1]*eta_dot[ich-1]*eta_dot[ich-1] - + boltz * t_target) / eta_mass[ich]; + } + } + + // masses and initial forces on barostat variables + + if (pstat_flag) { + double kt = boltz * t_target; + double nkt = (atom->natoms + 1) * kt; + + for (int i = 0; i < 3; i++) + if (p_flag[i]) + omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); + + if (pstyle == TRICLINIC) { + for (int i = 3; i < 6; i++) + if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); + } + + // masses and initial forces on barostat thermostat variables + + if (mpchain) { + etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); + for (int ich = 1; ich < mpchain; ich++) + etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); + for (int ich = 1; ich < mpchain; ich++) + etap_dotdot[ich] = + (etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] - + boltz * t_target) / etap_mass[ich]; + } + } +} + +/* ---------------------------------------------------------------------- + 1st half of Verlet update +------------------------------------------------------------------------- */ + +void FixCauchy::initial_integrate(int /*vflag*/) +{ + // update eta_press_dot + + if (pstat_flag && mpchain) nhc_press_integrate(); + + // update eta_dot + + if (tstat_flag) { + compute_temp_target(); + nhc_temp_integrate(); + } + + // need to recompute pressure to account for change in KE + // t_current is up-to-date, but compute_temperature is not + // compute appropriately coupled elements of mvv_current + + if (pstat_flag) { + if (pstyle == ISO) { + temperature->compute_scalar(); + pressure->compute_scalar(); + } else { + temperature->compute_vector(); + pressure->compute_vector(); + } + couple(); + pressure->addstep(update->ntimestep+1); + } + + if (pstat_flag) { + compute_press_target(); + nh_omega_dot(); + nh_v_press(); + } + + nve_v(); + + // remap simulation box by 1/2 step + + if (pstat_flag) remap(); + + nve_x(); + + // remap simulation box by 1/2 step + // redo KSpace coeffs since volume has changed + + if (pstat_flag) { + remap(); + if (kspace_flag) force->kspace->setup(); + } +} + +/* ---------------------------------------------------------------------- + 2nd half of Verlet update +------------------------------------------------------------------------- */ + +void FixCauchy::final_integrate() +{ + nve_v(); + + // re-compute temp before nh_v_press() + // only needed for temperature computes with BIAS on reneighboring steps: + // b/c some biases store per-atom values (e.g. temp/profile) + // per-atom values are invalid if reneigh/comm occurred + // since temp->compute() in initial_integrate() + + if (which == BIAS && neighbor->ago == 0) + t_current = temperature->compute_scalar(); + + if (pstat_flag) nh_v_press(); + + // compute new T,P after velocities rescaled by nh_v_press() + // compute appropriately coupled elements of mvv_current + + t_current = temperature->compute_scalar(); + tdof = temperature->dof; + + if (pstat_flag) { + if (pstyle == ISO) pressure->compute_scalar(); + else pressure->compute_vector(); + couple(); + pressure->addstep(update->ntimestep+1); + } + + if (pstat_flag) nh_omega_dot(); + + // update eta_dot + // update eta_press_dot + + if (tstat_flag) nhc_temp_integrate(); + if (pstat_flag && mpchain) nhc_press_integrate(); +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/) +{ + // set timesteps by level + + dtv = step_respa[ilevel]; + dtf = 0.5 * step_respa[ilevel] * force->ftm2v; + dthalf = 0.5 * step_respa[ilevel]; + + // outermost level - update eta_dot and omega_dot, apply to v + // all other levels - NVE update of v + // x,v updates only performed for atoms in group + + if (ilevel == nlevels_respa-1) { + + // update eta_press_dot + + if (pstat_flag && mpchain) nhc_press_integrate(); + + // update eta_dot + + if (tstat_flag) { + compute_temp_target(); + nhc_temp_integrate(); + } + + // recompute pressure to account for change in KE + // t_current is up-to-date, but compute_temperature is not + // compute appropriately coupled elements of mvv_current + + if (pstat_flag) { + if (pstyle == ISO) { + temperature->compute_scalar(); + pressure->compute_scalar(); + } else { + temperature->compute_vector(); + pressure->compute_vector(); + } + couple(); + pressure->addstep(update->ntimestep+1); + } + + if (pstat_flag) { + compute_press_target(); + nh_omega_dot(); + nh_v_press(); + } + + nve_v(); + + } else nve_v(); + + // innermost level - also update x only for atoms in group + // if barostat, perform 1/2 step remap before and after + + if (ilevel == 0) { + if (pstat_flag) remap(); + nve_x(); + if (pstat_flag) remap(); + } + + // if barostat, redo KSpace coeffs at outermost level, + // since volume has changed + + if (ilevel == nlevels_respa-1 && kspace_flag && pstat_flag) + force->kspace->setup(); +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::final_integrate_respa(int ilevel, int /*iloop*/) +{ + // set timesteps by level + + dtf = 0.5 * step_respa[ilevel] * force->ftm2v; + dthalf = 0.5 * step_respa[ilevel]; + + // outermost level - update eta_dot and omega_dot, apply via final_integrate + // all other levels - NVE update of v + + if (ilevel == nlevels_respa-1) final_integrate(); + else nve_v(); +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::couple() +{ + double *tensor = pressure->vector; + + if (pstyle == ISO) + p_current[0] = p_current[1] = p_current[2] = pressure->scalar; + else if (pcouple == XYZ) { + double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); + p_current[0] = p_current[1] = p_current[2] = ave; + } else if (pcouple == XY) { + double ave = 0.5 * (tensor[0] + tensor[1]); + p_current[0] = p_current[1] = ave; + p_current[2] = tensor[2]; + } else if (pcouple == YZ) { + double ave = 0.5 * (tensor[1] + tensor[2]); + p_current[1] = p_current[2] = ave; + p_current[0] = tensor[0]; + } else if (pcouple == XZ) { + double ave = 0.5 * (tensor[0] + tensor[2]); + p_current[0] = p_current[2] = ave; + p_current[1] = tensor[1]; + } else { + p_current[0] = tensor[0]; + p_current[1] = tensor[1]; + p_current[2] = tensor[2]; + } + + if (!std::isfinite(p_current[0]) || !std::isfinite(p_current[1]) || !std::isfinite(p_current[2])) + error->all(FLERR,"Non-numeric pressure - simulation unstable"); + + // switch order from xy-xz-yz to Voigt + + if (pstyle == TRICLINIC) { + p_current[3] = tensor[5]; + p_current[4] = tensor[4]; + p_current[5] = tensor[3]; + + if (!std::isfinite(p_current[3]) || !std::isfinite(p_current[4]) || !std::isfinite(p_current[5])) + error->all(FLERR,"Non-numeric pressure - simulation unstable"); + } +} + +/* ---------------------------------------------------------------------- + change box size + remap all atoms or dilate group atoms depending on allremap flag + if rigid bodies exist, scale rigid body centers-of-mass +------------------------------------------------------------------------- */ + +void FixCauchy::remap() +{ + int i; + double oldlo,oldhi; + double expfac; + + double **x = atom->x; + int *mask = atom->mask; + int nlocal = atom->nlocal; + double *h = domain->h; + + // omega is not used, except for book-keeping + + for (int i = 0; i < 6; i++) omega[i] += dto*omega_dot[i]; + + // convert pertinent atoms and rigid bodies to lamda coords + + if (allremap) domain->x2lamda(nlocal); + else { + for (i = 0; i < nlocal; i++) + if (mask[i] & dilate_group_bit) + domain->x2lamda(x[i],x[i]); + } + + if (nrigid) + for (i = 0; i < nrigid; i++) + modify->fix[rfix[i]]->deform(0); + + // reset global and local box to new size/shape + + // this operation corresponds to applying the + // translate and scale operations + // corresponding to the solution of the following ODE: + // + // h_dot = omega_dot * h + // + // where h_dot, omega_dot and h are all upper-triangular + // 3x3 tensors. In Voigt notation, the elements of the + // RHS product tensor are: + // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1] + // + // Ordering of operations preserves time symmetry. + + double dto2 = dto/2.0; + double dto4 = dto/4.0; + double dto8 = dto/8.0; + + // off-diagonal components, first half + + if (pstyle == TRICLINIC) { + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + + if (p_flag[3]) { + expfac = exp(dto4*omega_dot[1]); + h[3] *= expfac; + h[3] += dto2*(omega_dot[3]*h[2]); + h[3] *= expfac; + } + + if (p_flag[5]) { + expfac = exp(dto4*omega_dot[0]); + h[5] *= expfac; + h[5] += dto2*(omega_dot[5]*h[1]); + h[5] *= expfac; + } + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + } + + // scale diagonal components + // scale tilt factors with cell, if set + + if (p_flag[0]) { + oldlo = domain->boxlo[0]; + oldhi = domain->boxhi[0]; + expfac = exp(dto*omega_dot[0]); + domain->boxlo[0] = (oldlo-fixedpoint[0])*expfac + fixedpoint[0]; + domain->boxhi[0] = (oldhi-fixedpoint[0])*expfac + fixedpoint[0]; + } + + if (p_flag[1]) { + oldlo = domain->boxlo[1]; + oldhi = domain->boxhi[1]; + expfac = exp(dto*omega_dot[1]); + domain->boxlo[1] = (oldlo-fixedpoint[1])*expfac + fixedpoint[1]; + domain->boxhi[1] = (oldhi-fixedpoint[1])*expfac + fixedpoint[1]; + if (scalexy) h[5] *= expfac; + } + + if (p_flag[2]) { + oldlo = domain->boxlo[2]; + oldhi = domain->boxhi[2]; + expfac = exp(dto*omega_dot[2]); + domain->boxlo[2] = (oldlo-fixedpoint[2])*expfac + fixedpoint[2]; + domain->boxhi[2] = (oldhi-fixedpoint[2])*expfac + fixedpoint[2]; + if (scalexz) h[4] *= expfac; + if (scaleyz) h[3] *= expfac; + } + + // off-diagonal components, second half + + if (pstyle == TRICLINIC) { + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + + if (p_flag[3]) { + expfac = exp(dto4*omega_dot[1]); + h[3] *= expfac; + h[3] += dto2*(omega_dot[3]*h[2]); + h[3] *= expfac; + } + + if (p_flag[5]) { + expfac = exp(dto4*omega_dot[0]); + h[5] *= expfac; + h[5] += dto2*(omega_dot[5]*h[1]); + h[5] *= expfac; + } + + if (p_flag[4]) { + expfac = exp(dto8*omega_dot[0]); + h[4] *= expfac; + h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]); + h[4] *= expfac; + } + + } + + domain->yz = h[3]; + domain->xz = h[4]; + domain->xy = h[5]; + + // tilt factor to cell length ratio can not exceed TILTMAX in one step + + if (domain->yz < -TILTMAX*domain->yprd || + domain->yz > TILTMAX*domain->yprd || + domain->xz < -TILTMAX*domain->xprd || + domain->xz > TILTMAX*domain->xprd || + domain->xy < -TILTMAX*domain->xprd || + domain->xy > TILTMAX*domain->xprd) + error->all(FLERR,"Fix npt/nph has tilted box too far in one step - " + "periodic cell is too far from equilibrium state"); + + domain->set_global_box(); + domain->set_local_box(); + + // convert pertinent atoms and rigid bodies back to box coords + + if (allremap) domain->lamda2x(nlocal); + else { + for (i = 0; i < nlocal; i++) + if (mask[i] & dilate_group_bit) + domain->lamda2x(x[i],x[i]); + } + + if (nrigid) + for (i = 0; i < nrigid; i++) + modify->fix[rfix[i]]->deform(1); +} + +/* ---------------------------------------------------------------------- + pack entire state of Fix into one write +------------------------------------------------------------------------- */ + +void FixCauchy::write_restart(FILE *fp) +{ + int nsize = size_restart_global(); + + double *list; + memory->create(list,nsize,"nh:list"); + + pack_restart_data(list); + + if (comm->me == 0) { + int size = nsize * sizeof(double); + fwrite(&size,sizeof(int),1,fp); + fwrite(list,sizeof(double),nsize,fp); + } + + memory->destroy(list); +} + +/* ---------------------------------------------------------------------- + calculate the number of data to be packed +------------------------------------------------------------------------- */ + +int FixCauchy::size_restart_global() +{ + int nsize = 2; + if (tstat_flag) nsize += 1 + 2*mtchain; + if (pstat_flag) { + nsize += 16 + 2*mpchain; + if (deviatoric_flag) nsize += 6; + } + + return nsize; +} + +/* ---------------------------------------------------------------------- + pack restart data +------------------------------------------------------------------------- */ + +int FixCauchy::pack_restart_data(double *list) +{ + int n = 0; + + list[n++] = tstat_flag; + if (tstat_flag) { + list[n++] = mtchain; + for (int ich = 0; ich < mtchain; ich++) + list[n++] = eta[ich]; + for (int ich = 0; ich < mtchain; ich++) + list[n++] = eta_dot[ich]; + } + + list[n++] = pstat_flag; + if (pstat_flag) { + list[n++] = omega[0]; + list[n++] = omega[1]; + list[n++] = omega[2]; + list[n++] = omega[3]; + list[n++] = omega[4]; + list[n++] = omega[5]; + list[n++] = omega_dot[0]; + list[n++] = omega_dot[1]; + list[n++] = omega_dot[2]; + list[n++] = omega_dot[3]; + list[n++] = omega_dot[4]; + list[n++] = omega_dot[5]; + list[n++] = vol0; + list[n++] = t0; + list[n++] = mpchain; + if (mpchain) { + for (int ich = 0; ich < mpchain; ich++) + list[n++] = etap[ich]; + for (int ich = 0; ich < mpchain; ich++) + list[n++] = etap_dot[ich]; + } + + list[n++] = deviatoric_flag; + if (deviatoric_flag) { + list[n++] = h0_inv[0]; + list[n++] = h0_inv[1]; + list[n++] = h0_inv[2]; + list[n++] = h0_inv[3]; + list[n++] = h0_inv[4]; + list[n++] = h0_inv[5]; + } + } + + return n; +} + +/* ---------------------------------------------------------------------- + use state info from restart file to restart the Fix +------------------------------------------------------------------------- */ + +void FixCauchy::restart(char *buf) +{ + int n = 0; + double *list = (double *) buf; + int flag = static_cast (list[n++]); + if (flag) { + int m = static_cast (list[n++]); + if (tstat_flag && m == mtchain) { + for (int ich = 0; ich < mtchain; ich++) + eta[ich] = list[n++]; + for (int ich = 0; ich < mtchain; ich++) + eta_dot[ich] = list[n++]; + } else n += 2*m; + } + flag = static_cast (list[n++]); + if (flag) { + omega[0] = list[n++]; + omega[1] = list[n++]; + omega[2] = list[n++]; + omega[3] = list[n++]; + omega[4] = list[n++]; + omega[5] = list[n++]; + omega_dot[0] = list[n++]; + omega_dot[1] = list[n++]; + omega_dot[2] = list[n++]; + omega_dot[3] = list[n++]; + omega_dot[4] = list[n++]; + omega_dot[5] = list[n++]; + vol0 = list[n++]; + t0 = list[n++]; + int m = static_cast (list[n++]); + if (pstat_flag && m == mpchain) { + for (int ich = 0; ich < mpchain; ich++) + etap[ich] = list[n++]; + for (int ich = 0; ich < mpchain; ich++) + etap_dot[ich] = list[n++]; + } else n+=2*m; + flag = static_cast (list[n++]); + if (flag) { + h0_inv[0] = list[n++]; + h0_inv[1] = list[n++]; + h0_inv[2] = list[n++]; + h0_inv[3] = list[n++]; + h0_inv[4] = list[n++]; + h0_inv[5] = list[n++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int FixCauchy::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0],"temp") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (tcomputeflag) { + modify->delete_compute(id_temp); + tcomputeflag = 0; + } + delete [] id_temp; + int n = strlen(arg[1]) + 1; + id_temp = new char[n]; + strcpy(id_temp,arg[1]); + + int icompute = modify->find_compute(arg[1]); + if (icompute < 0) + error->all(FLERR,"Could not find fix_modify temperature ID"); + temperature = modify->compute[icompute]; + + if (temperature->tempflag == 0) + error->all(FLERR, + "Fix_modify temperature ID does not compute temperature"); + if (temperature->igroup != 0 && comm->me == 0) + error->warning(FLERR,"Temperature for fix modify is not for group all"); + + // reset id_temp of pressure to new temperature ID + + if (pstat_flag) { + icompute = modify->find_compute(id_press); + if (icompute < 0) + error->all(FLERR,"Pressure ID for fix modify does not exist"); + modify->compute[icompute]->reset_extra_compute_fix(id_temp); + } + + return 2; + + } else if (strcmp(arg[0],"press") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (!pstat_flag) error->all(FLERR,"Illegal fix_modify command"); + if (pcomputeflag) { + modify->delete_compute(id_press); + pcomputeflag = 0; + } + delete [] id_press; + int n = strlen(arg[1]) + 1; + id_press = new char[n]; + strcpy(id_press,arg[1]); + + int icompute = modify->find_compute(arg[1]); + if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID"); + pressure = modify->compute[icompute]; + + if (pressure->pressflag == 0) + error->all(FLERR,"Fix_modify pressure ID does not compute pressure"); + return 2; + } + + return 0; +} + +/* ---------------------------------------------------------------------- */ + +double FixCauchy::compute_scalar() +{ + int i; + double volume; + double energy; + double kt = boltz * t_target; + double lkt_press = 0.0; + int ich; + if (dimension == 3) volume = domain->xprd * domain->yprd * domain->zprd; + else volume = domain->xprd * domain->yprd; + + energy = 0.0; + + // thermostat chain energy is equivalent to Eq. (2) in + // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 + // Sum(0.5*p_eta_k^2/Q_k,k=1,M) + L*k*T*eta_1 + Sum(k*T*eta_k,k=2,M), + // where L = tdof + // M = mtchain + // p_eta_k = Q_k*eta_dot[k-1] + // Q_1 = L*k*T/t_freq^2 + // Q_k = k*T/t_freq^2, k > 1 + + if (tstat_flag) { + energy += ke_target * eta[0] + 0.5*eta_mass[0]*eta_dot[0]*eta_dot[0]; + for (ich = 1; ich < mtchain; ich++) + energy += kt * eta[ich] + 0.5*eta_mass[ich]*eta_dot[ich]*eta_dot[ich]; + } + + // barostat energy is equivalent to Eq. (8) in + // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 + // Sum(0.5*p_omega^2/W + P*V), + // where N = natoms + // p_omega = W*omega_dot + // W = N*k*T/p_freq^2 + // sum is over barostatted dimensions + + if (pstat_flag) { + for (i = 0; i < 3; i++) { + if (p_flag[i]) { + energy += 0.5*omega_dot[i]*omega_dot[i]*omega_mass[i] + + p_hydro*(volume-vol0) / (pdim*nktv2p); + lkt_press += kt; + } + } + + if (pstyle == TRICLINIC) { + for (i = 3; i < 6; i++) { + if (p_flag[i]) { + energy += 0.5*omega_dot[i]*omega_dot[i]*omega_mass[i]; + lkt_press += kt; + } + } + } + + // extra contributions from thermostat chain for barostat + + if (mpchain) { + energy += lkt_press * etap[0] + 0.5*etap_mass[0]*etap_dot[0]*etap_dot[0]; + for (ich = 1; ich < mpchain; ich++) + energy += kt * etap[ich] + + 0.5*etap_mass[ich]*etap_dot[ich]*etap_dot[ich]; + } + + // extra contribution from strain energy + + if (deviatoric_flag) energy += compute_strain_energy(); + } + + return energy; +} + +/* ---------------------------------------------------------------------- + return a single element of the following vectors, in this order: + eta[tchain], eta_dot[tchain], omega[ndof], omega_dot[ndof] + etap[pchain], etap_dot[pchain], PE_eta[tchain], KE_eta_dot[tchain] + PE_omega[ndof], KE_omega_dot[ndof], PE_etap[pchain], KE_etap_dot[pchain] + PE_strain[1] + if no thermostat exists, related quantities are omitted from the list + if no barostat exists, related quantities are omitted from the list + ndof = 1,3,6 degrees of freedom for pstyle = ISO,ANISO,TRI +------------------------------------------------------------------------- */ + +double FixCauchy::compute_vector(int n) +{ + int ilen; + + if (tstat_flag) { + ilen = mtchain; + if (n < ilen) return eta[n]; + n -= ilen; + ilen = mtchain; + if (n < ilen) return eta_dot[n]; + n -= ilen; + } + + if (pstat_flag) { + if (pstyle == ISO) { + ilen = 1; + if (n < ilen) return omega[n]; + n -= ilen; + } else if (pstyle == ANISO) { + ilen = 3; + if (n < ilen) return omega[n]; + n -= ilen; + } else { + ilen = 6; + if (n < ilen) return omega[n]; + n -= ilen; + } + + if (pstyle == ISO) { + ilen = 1; + if (n < ilen) return omega_dot[n]; + n -= ilen; + } else if (pstyle == ANISO) { + ilen = 3; + if (n < ilen) return omega_dot[n]; + n -= ilen; + } else { + ilen = 6; + if (n < ilen) return omega_dot[n]; + n -= ilen; + } + + if (mpchain) { + ilen = mpchain; + if (n < ilen) return etap[n]; + n -= ilen; + ilen = mpchain; + if (n < ilen) return etap_dot[n]; + n -= ilen; + } + } + + double volume; + double kt = boltz * t_target; + double lkt_press = kt; + int ich; + if (dimension == 3) volume = domain->xprd * domain->yprd * domain->zprd; + else volume = domain->xprd * domain->yprd; + + if (tstat_flag) { + ilen = mtchain; + if (n < ilen) { + ich = n; + if (ich == 0) + return ke_target * eta[0]; + else + return kt * eta[ich]; + } + n -= ilen; + ilen = mtchain; + if (n < ilen) { + ich = n; + if (ich == 0) + return 0.5*eta_mass[0]*eta_dot[0]*eta_dot[0]; + else + return 0.5*eta_mass[ich]*eta_dot[ich]*eta_dot[ich]; + } + n -= ilen; + } + + if (pstat_flag) { + if (pstyle == ISO) { + ilen = 1; + if (n < ilen) + return p_hydro*(volume-vol0) / nktv2p; + n -= ilen; + } else if (pstyle == ANISO) { + ilen = 3; + if (n < ilen) { + if (p_flag[n]) + return p_hydro*(volume-vol0) / (pdim*nktv2p); + else + return 0.0; + } + n -= ilen; + } else { + ilen = 6; + if (n < ilen) { + if (n > 2) return 0.0; + else if (p_flag[n]) + return p_hydro*(volume-vol0) / (pdim*nktv2p); + else + return 0.0; + } + n -= ilen; + } + + if (pstyle == ISO) { + ilen = 1; + if (n < ilen) + return pdim*0.5*omega_dot[n]*omega_dot[n]*omega_mass[n]; + n -= ilen; + } else if (pstyle == ANISO) { + ilen = 3; + if (n < ilen) { + if (p_flag[n]) + return 0.5*omega_dot[n]*omega_dot[n]*omega_mass[n]; + else return 0.0; + } + n -= ilen; + } else { + ilen = 6; + if (n < ilen) { + if (p_flag[n]) + return 0.5*omega_dot[n]*omega_dot[n]*omega_mass[n]; + else return 0.0; + } + n -= ilen; + } + + if (mpchain) { + ilen = mpchain; + if (n < ilen) { + ich = n; + if (ich == 0) return lkt_press * etap[0]; + else return kt * etap[ich]; + } + n -= ilen; + ilen = mpchain; + if (n < ilen) { + ich = n; + if (ich == 0) + return 0.5*etap_mass[0]*etap_dot[0]*etap_dot[0]; + else + return 0.5*etap_mass[ich]*etap_dot[ich]*etap_dot[ich]; + } + n -= ilen; + } + + if (deviatoric_flag) { + ilen = 1; + if (n < ilen) + return compute_strain_energy(); + n -= ilen; + } + } + + return 0.0; +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::reset_target(double t_new) +{ + t_target = t_start = t_stop = t_new; +} + +/* ---------------------------------------------------------------------- */ + +void FixCauchy::reset_dt() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; + dthalf = 0.5 * update->dt; + dt4 = 0.25 * update->dt; + dt8 = 0.125 * update->dt; + dto = dthalf; + + // If using respa, then remap is performed in innermost level + + if (strstr(update->integrate_style,"respa")) + dto = 0.5*step_respa[0]; + + if (pstat_flag) + pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); + + if (tstat_flag) + tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); +} + +/* ---------------------------------------------------------------------- + extract thermostat properties +------------------------------------------------------------------------- */ + +void *FixCauchy::extract(const char *str, int &dim) +{ + dim=0; + if (tstat_flag && strcmp(str,"t_target") == 0) { + return &t_target; + } else if (tstat_flag && strcmp(str,"t_start") == 0) { + return &t_start; + } else if (tstat_flag && strcmp(str,"t_stop") == 0) { + return &t_stop; + } else if (tstat_flag && strcmp(str,"mtchain") == 0) { + return &mtchain; + } else if (pstat_flag && strcmp(str,"mpchain") == 0) { + return &mtchain; + } + dim=1; + if (tstat_flag && strcmp(str,"eta") == 0) { + return η + } else if (pstat_flag && strcmp(str,"etap") == 0) { + return η + } else if (pstat_flag && strcmp(str,"p_flag") == 0) { + return &p_flag; + } else if (pstat_flag && strcmp(str,"p_start") == 0) { + return &p_start; + } else if (pstat_flag && strcmp(str,"p_stop") == 0) { + return &p_stop; + } else if (pstat_flag && strcmp(str,"p_target") == 0) { + return &p_target; + } + return NULL; +} + +/* ---------------------------------------------------------------------- + perform half-step update of chain thermostat variables +------------------------------------------------------------------------- */ + +void FixCauchy::nhc_temp_integrate() +{ + int ich; + double expfac; + double kecurrent = tdof * boltz * t_current; + + // Update masses, to preserve initial freq, if flag set + + if (eta_mass_flag) { + eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); + for (int ich = 1; ich < mtchain; ich++) + eta_mass[ich] = boltz * t_target / (t_freq*t_freq); + } + + if (eta_mass[0] > 0.0) + eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; + else eta_dotdot[0] = 0.0; + + double ncfac = 1.0/nc_tchain; + for (int iloop = 0; iloop < nc_tchain; iloop++) { + + for (ich = mtchain-1; ich > 0; ich--) { + expfac = exp(-ncfac*dt8*eta_dot[ich+1]); + eta_dot[ich] *= expfac; + eta_dot[ich] += eta_dotdot[ich] * ncfac*dt4; + eta_dot[ich] *= tdrag_factor; + eta_dot[ich] *= expfac; + } + + expfac = exp(-ncfac*dt8*eta_dot[1]); + eta_dot[0] *= expfac; + eta_dot[0] += eta_dotdot[0] * ncfac*dt4; + eta_dot[0] *= tdrag_factor; + eta_dot[0] *= expfac; + + factor_eta = exp(-ncfac*dthalf*eta_dot[0]); + nh_v_temp(); + + // rescale temperature due to velocity scaling + // should not be necessary to explicitly recompute the temperature + + t_current *= factor_eta*factor_eta; + kecurrent = tdof * boltz * t_current; + + if (eta_mass[0] > 0.0) + eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; + else eta_dotdot[0] = 0.0; + + for (ich = 0; ich < mtchain; ich++) + eta[ich] += ncfac*dthalf*eta_dot[ich]; + + eta_dot[0] *= expfac; + eta_dot[0] += eta_dotdot[0] * ncfac*dt4; + eta_dot[0] *= expfac; + + for (ich = 1; ich < mtchain; ich++) { + expfac = exp(-ncfac*dt8*eta_dot[ich+1]); + eta_dot[ich] *= expfac; + eta_dotdot[ich] = (eta_mass[ich-1]*eta_dot[ich-1]*eta_dot[ich-1] + - boltz * t_target)/eta_mass[ich]; + eta_dot[ich] += eta_dotdot[ich] * ncfac*dt4; + eta_dot[ich] *= expfac; + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step update of chain thermostat variables for barostat + scale barostat velocities +------------------------------------------------------------------------- */ + +void FixCauchy::nhc_press_integrate() +{ + int ich,i,pdof; + double expfac,factor_etap,kecurrent; + double kt = boltz * t_target; + double lkt_press; + + // Update masses, to preserve initial freq, if flag set + + if (omega_mass_flag) { + double nkt = (atom->natoms + 1) * kt; + for (int i = 0; i < 3; i++) + if (p_flag[i]) + omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); + + if (pstyle == TRICLINIC) { + for (int i = 3; i < 6; i++) + if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); + } + } + + if (etap_mass_flag) { + if (mpchain) { + etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); + for (int ich = 1; ich < mpchain; ich++) + etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); + for (int ich = 1; ich < mpchain; ich++) + etap_dotdot[ich] = + (etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] - + boltz * t_target) / etap_mass[ich]; + } + } + + kecurrent = 0.0; + pdof = 0; + for (i = 0; i < 3; i++) + if (p_flag[i]) { + kecurrent += omega_mass[i]*omega_dot[i]*omega_dot[i]; + pdof++; + } + + if (pstyle == TRICLINIC) { + for (i = 3; i < 6; i++) + if (p_flag[i]) { + kecurrent += omega_mass[i]*omega_dot[i]*omega_dot[i]; + pdof++; + } + } + + lkt_press = pdof * kt; + etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; + + double ncfac = 1.0/nc_pchain; + for (int iloop = 0; iloop < nc_pchain; iloop++) { + + for (ich = mpchain-1; ich > 0; ich--) { + expfac = exp(-ncfac*dt8*etap_dot[ich+1]); + etap_dot[ich] *= expfac; + etap_dot[ich] += etap_dotdot[ich] * ncfac*dt4; + etap_dot[ich] *= pdrag_factor; + etap_dot[ich] *= expfac; + } + + expfac = exp(-ncfac*dt8*etap_dot[1]); + etap_dot[0] *= expfac; + etap_dot[0] += etap_dotdot[0] * ncfac*dt4; + etap_dot[0] *= pdrag_factor; + etap_dot[0] *= expfac; + + for (ich = 0; ich < mpchain; ich++) + etap[ich] += ncfac*dthalf*etap_dot[ich]; + + factor_etap = exp(-ncfac*dthalf*etap_dot[0]); + for (i = 0; i < 3; i++) + if (p_flag[i]) omega_dot[i] *= factor_etap; + + if (pstyle == TRICLINIC) { + for (i = 3; i < 6; i++) + if (p_flag[i]) omega_dot[i] *= factor_etap; + } + + kecurrent = 0.0; + for (i = 0; i < 3; i++) + if (p_flag[i]) kecurrent += omega_mass[i]*omega_dot[i]*omega_dot[i]; + + if (pstyle == TRICLINIC) { + for (i = 3; i < 6; i++) + if (p_flag[i]) kecurrent += omega_mass[i]*omega_dot[i]*omega_dot[i]; + } + + etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; + + etap_dot[0] *= expfac; + etap_dot[0] += etap_dotdot[0] * ncfac*dt4; + etap_dot[0] *= expfac; + + for (ich = 1; ich < mpchain; ich++) { + expfac = exp(-ncfac*dt8*etap_dot[ich+1]); + etap_dot[ich] *= expfac; + etap_dotdot[ich] = + (etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] - boltz*t_target) / + etap_mass[ich]; + etap_dot[ich] += etap_dotdot[ich] * ncfac*dt4; + etap_dot[ich] *= expfac; + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step barostat scaling of velocities +-----------------------------------------------------------------------*/ + +void FixCauchy::nh_v_press() +{ + double factor[3]; + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + factor[0] = exp(-dt4*(omega_dot[0]+mtk_term2)); + factor[1] = exp(-dt4*(omega_dot[1]+mtk_term2)); + factor[2] = exp(-dt4*(omega_dot[2]+mtk_term2)); + + if (which == NOBIAS) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + v[i][0] *= factor[0]; + v[i][1] *= factor[1]; + v[i][2] *= factor[2]; + if (pstyle == TRICLINIC) { + v[i][0] += -dthalf*(v[i][1]*omega_dot[5] + v[i][2]*omega_dot[4]); + v[i][1] += -dthalf*v[i][2]*omega_dot[3]; + } + v[i][0] *= factor[0]; + v[i][1] *= factor[1]; + v[i][2] *= factor[2]; + } + } + } else if (which == BIAS) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + temperature->remove_bias(i,v[i]); + v[i][0] *= factor[0]; + v[i][1] *= factor[1]; + v[i][2] *= factor[2]; + if (pstyle == TRICLINIC) { + v[i][0] += -dthalf*(v[i][1]*omega_dot[5] + v[i][2]*omega_dot[4]); + v[i][1] += -dthalf*v[i][2]*omega_dot[3]; + } + v[i][0] *= factor[0]; + v[i][1] *= factor[1]; + v[i][2] *= factor[2]; + temperature->restore_bias(i,v[i]); + } + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step update of velocities +-----------------------------------------------------------------------*/ + +void FixCauchy::nve_v() +{ + double dtfm; + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + if (rmass) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + v[i][0] += dtfm*f[i][0]; + v[i][1] += dtfm*f[i][1]; + v[i][2] += dtfm*f[i][2]; + } + } + } else { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm*f[i][0]; + v[i][1] += dtfm*f[i][1]; + v[i][2] += dtfm*f[i][2]; + } + } + } +} + +/* ---------------------------------------------------------------------- + perform full-step update of positions +-----------------------------------------------------------------------*/ + +void FixCauchy::nve_x() +{ + double **x = atom->x; + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + // x update by full step only for atoms in group + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; + } + } +} + +/* ---------------------------------------------------------------------- + perform half-step thermostat scaling of velocities +-----------------------------------------------------------------------*/ + +void FixCauchy::nh_v_temp() +{ + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + if (which == NOBIAS) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + v[i][0] *= factor_eta; + v[i][1] *= factor_eta; + v[i][2] *= factor_eta; + } + } + } else if (which == BIAS) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + temperature->remove_bias(i,v[i]); + v[i][0] *= factor_eta; + v[i][1] *= factor_eta; + v[i][2] *= factor_eta; + temperature->restore_bias(i,v[i]); + } + } + } +} + +/* ---------------------------------------------------------------------- + compute sigma tensor + needed whenever p_target or h0_inv changes +-----------------------------------------------------------------------*/ + +void FixCauchy::compute_sigma() +{ + // if nreset_h0 > 0, reset vol0 and h0_inv + // every nreset_h0 timesteps + + if (nreset_h0 > 0) { + int delta = update->ntimestep - update->beginstep; + if (delta % nreset_h0 == 0) { + if (dimension == 3) vol0 = domain->xprd * domain->yprd * domain->zprd; + else vol0 = domain->xprd * domain->yprd; + h0_inv[0] = domain->h_inv[0]; + h0_inv[1] = domain->h_inv[1]; + h0_inv[2] = domain->h_inv[2]; + h0_inv[3] = domain->h_inv[3]; + h0_inv[4] = domain->h_inv[4]; + h0_inv[5] = domain->h_inv[5]; + } + } + + // generate upper-triangular half of + // sigma = vol0*h0inv*(p_target-p_hydro)*h0inv^t + // units of sigma are are PV/L^2 e.g. atm.A + // + // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] [ 0 - - ] + // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] [ 5 1 - ] + // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] [ 4 3 2 ] + + sigma[0] = + vol0*(h0_inv[0]*((p_target[0]-p_hydro)*h0_inv[0] + + p_target[5]*h0_inv[5]+p_target[4]*h0_inv[4]) + + h0_inv[5]*(p_target[5]*h0_inv[0] + + (p_target[1]-p_hydro)*h0_inv[5]+p_target[3]*h0_inv[4]) + + h0_inv[4]*(p_target[4]*h0_inv[0]+p_target[3]*h0_inv[5] + + (p_target[2]-p_hydro)*h0_inv[4])); + sigma[1] = + vol0*(h0_inv[1]*((p_target[1]-p_hydro)*h0_inv[1] + + p_target[3]*h0_inv[3]) + + h0_inv[3]*(p_target[3]*h0_inv[1] + + (p_target[2]-p_hydro)*h0_inv[3])); + sigma[2] = + vol0*(h0_inv[2]*((p_target[2]-p_hydro)*h0_inv[2])); + sigma[3] = + vol0*(h0_inv[1]*(p_target[3]*h0_inv[2]) + + h0_inv[3]*((p_target[2]-p_hydro)*h0_inv[2])); + sigma[4] = + vol0*(h0_inv[0]*(p_target[4]*h0_inv[2]) + + h0_inv[5]*(p_target[3]*h0_inv[2]) + + h0_inv[4]*((p_target[2]-p_hydro)*h0_inv[2])); + sigma[5] = + vol0*(h0_inv[0]*(p_target[5]*h0_inv[1]+p_target[4]*h0_inv[3]) + + h0_inv[5]*((p_target[1]-p_hydro)*h0_inv[1]+p_target[3]*h0_inv[3]) + + h0_inv[4]*(p_target[3]*h0_inv[1]+(p_target[2]-p_hydro)*h0_inv[3])); +} + +/* ---------------------------------------------------------------------- + compute strain energy +-----------------------------------------------------------------------*/ + +double FixCauchy::compute_strain_energy() +{ + // compute strain energy = 0.5*Tr(sigma*h*h^t) in energy units + + double* h = domain->h; + double d0,d1,d2; + + d0 = + sigma[0]*(h[0]*h[0]+h[5]*h[5]+h[4]*h[4]) + + sigma[5]*( h[1]*h[5]+h[3]*h[4]) + + sigma[4]*( h[2]*h[4]); + d1 = + sigma[5]*( h[5]*h[1]+h[4]*h[3]) + + sigma[1]*( h[1]*h[1]+h[3]*h[3]) + + sigma[3]*( h[2]*h[3]); + d2 = + sigma[4]*( h[4]*h[2]) + + sigma[3]*( h[3]*h[2]) + + sigma[2]*( h[2]*h[2]); + + double energy = 0.5*(d0+d1+d2)/nktv2p; + return energy; +} + +/* ---------------------------------------------------------------------- + compute deviatoric barostat force = h*sigma*h^t +-----------------------------------------------------------------------*/ + +void FixCauchy::compute_deviatoric() +{ + // generate upper-triangular part of h*sigma*h^t + // units of fdev are are PV, e.g. atm*A^3 + // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] [ 0 - - ] + // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] [ 5 1 - ] + // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] [ 4 3 2 ] + + double* h = domain->h; + + fdev[0] = + h[0]*(sigma[0]*h[0]+sigma[5]*h[5]+sigma[4]*h[4]) + + h[5]*(sigma[5]*h[0]+sigma[1]*h[5]+sigma[3]*h[4]) + + h[4]*(sigma[4]*h[0]+sigma[3]*h[5]+sigma[2]*h[4]); + fdev[1] = + h[1]*( sigma[1]*h[1]+sigma[3]*h[3]) + + h[3]*( sigma[3]*h[1]+sigma[2]*h[3]); + fdev[2] = + h[2]*( sigma[2]*h[2]); + fdev[3] = + h[1]*( sigma[3]*h[2]) + + h[3]*( sigma[2]*h[2]); + fdev[4] = + h[0]*( sigma[4]*h[2]) + + h[5]*( sigma[3]*h[2]) + + h[4]*( sigma[2]*h[2]); + fdev[5] = + h[0]*( sigma[5]*h[1]+sigma[4]*h[3]) + + h[5]*( sigma[1]*h[1]+sigma[3]*h[3]) + + h[4]*( sigma[3]*h[1]+sigma[2]*h[3]); +} + +/* ---------------------------------------------------------------------- + compute target temperature and kinetic energy +-----------------------------------------------------------------------*/ + +void FixCauchy::compute_temp_target() +{ + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + + t_target = t_start + delta * (t_stop-t_start); + ke_target = tdof * boltz * t_target; +} + +/* ---------------------------------------------------------------------- + compute hydrostatic target pressure +-----------------------------------------------------------------------*/ + +void FixCauchy::compute_press_target() +{ + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + + p_hydro = 0.0; + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); + p_hydro += p_target[i]; + } + if (pdim > 0) p_hydro /= pdim; + + if (pstyle == TRICLINIC) + for (int i = 3; i < 6; i++) + p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); + + // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, + // if CauchyStat enabled and pressure->vector computation has been initiated + + if ((usePK == 0) && (initRUN == 1)) CauchyStat(); + if (initRUN == 0) { + for (int i=0; i < 6; i++) { + h_old[i]=domain->h[i]; + } + } + + // when run is initialized tensor[] not available (pressure on cell wall) + + initRUN=1; + + // if deviatoric, recompute sigma each time p_target changes + + if (deviatoric_flag) compute_sigma(); +} + +/* ---------------------------------------------------------------------- + update omega_dot, omega +-----------------------------------------------------------------------*/ + +void FixCauchy::nh_omega_dot() +{ + double f_omega,volume; + + if (dimension == 3) volume = domain->xprd*domain->yprd*domain->zprd; + else volume = domain->xprd*domain->yprd; + + if (deviatoric_flag) compute_deviatoric(); + + mtk_term1 = 0.0; + if (mtk_flag) { + if (pstyle == ISO) { + mtk_term1 = tdof * boltz * t_current; + mtk_term1 /= pdim * atom->natoms; + } else { + double *mvv_current = temperature->vector; + for (int i = 0; i < 3; i++) + if (p_flag[i]) + mtk_term1 += mvv_current[i]; + mtk_term1 /= pdim * atom->natoms; + } + } + + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + f_omega = (p_current[i]-p_hydro)*volume / + (omega_mass[i] * nktv2p) + mtk_term1 / omega_mass[i]; + if (deviatoric_flag) f_omega -= fdev[i]/(omega_mass[i] * nktv2p); + omega_dot[i] += f_omega*dthalf; + omega_dot[i] *= pdrag_factor; + } + + mtk_term2 = 0.0; + if (mtk_flag) { + for (int i = 0; i < 3; i++) + if (p_flag[i]) + mtk_term2 += omega_dot[i]; + if (pdim > 0) mtk_term2 /= pdim * atom->natoms; + } + + if (pstyle == TRICLINIC) { + for (int i = 3; i < 6; i++) { + if (p_flag[i]) { + f_omega = p_current[i]*volume/(omega_mass[i] * nktv2p); + if (deviatoric_flag) + f_omega -= fdev[i]/(omega_mass[i] * nktv2p); + omega_dot[i] += f_omega*dthalf; + omega_dot[i] *= pdrag_factor; + } + } + } +} + +/* ---------------------------------------------------------------------- + if any tilt ratios exceed limits, set flip = 1 and compute new tilt values + do not flip in x or y if non-periodic (can tilt but not flip) + this is b/c the box length would be changed (dramatically) by flip + if yz tilt exceeded, adjust C vector by one B vector + if xz tilt exceeded, adjust C vector by one A vector + if xy tilt exceeded, adjust B vector by one A vector + check yz first since it may change xz, then xz check comes after + if any flip occurs, create new box in domain + image_flip() adjusts image flags due to box shape change induced by flip + remap() puts atoms outside the new box back into the new box + perform irregular on atoms in lamda coords to migrate atoms to new procs + important that image_flip comes before remap, since remap may change + image flags to new values, making eqs in doc of Domain:image_flip incorrect +------------------------------------------------------------------------- */ + +void FixCauchy::pre_exchange() +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + + // flip is only triggered when tilt exceeds 0.5 by DELTAFLIP + // this avoids immediate re-flipping due to tilt oscillations + + double xtiltmax = (0.5+DELTAFLIP)*xprd; + double ytiltmax = (0.5+DELTAFLIP)*yprd; + + int flipxy,flipxz,flipyz; + flipxy = flipxz = flipyz = 0; + + if (domain->yperiodic) { + if (domain->yz < -ytiltmax) { + domain->yz += yprd; + domain->xz += domain->xy; + flipyz = 1; + } else if (domain->yz >= ytiltmax) { + domain->yz -= yprd; + domain->xz -= domain->xy; + flipyz = -1; + } + } + + if (domain->xperiodic) { + if (domain->xz < -xtiltmax) { + domain->xz += xprd; + flipxz = 1; + } else if (domain->xz >= xtiltmax) { + domain->xz -= xprd; + flipxz = -1; + } + if (domain->xy < -xtiltmax) { + domain->xy += xprd; + flipxy = 1; + } else if (domain->xy >= xtiltmax) { + domain->xy -= xprd; + flipxy = -1; + } + } + + int flip = 0; + if (flipxy || flipxz || flipyz) flip = 1; + + if (flip) { + domain->set_global_box(); + domain->set_local_box(); + + domain->image_flip(flipxy,flipxz,flipyz); + + double **x = atom->x; + imageint *image = atom->image; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); + + domain->x2lamda(atom->nlocal); + irregular->migrate_atoms(); + domain->lamda2x(atom->nlocal); + } +} + +/* ---------------------------------------------------------------------- + memory usage of Irregular +------------------------------------------------------------------------- */ + +double FixCauchy::memory_usage() +{ + double bytes = 0.0; + if (irregular) bytes += irregular->memory_usage(); + return bytes; +} + +/* ---------------------------------------------------------------------- + initialize Cauchystat +------------------------------------------------------------------------- */ + +void FixCauchy::CauchyStat_init() +{ + if (comm->me == 0) { + if (screen) { + fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); + if (restartPK==1) { + fprintf(screen," (this is a continuation run)\n"); + } else { + fprintf(screen," (this is NOT a continuation run)\n"); + } + } + if (logfile) { + fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); + if (restartPK==1) { + fprintf(logfile," this is a continuation run\n"); + } else { + fprintf(logfile," this is NOT a continuation run\n"); + } + } + } + + if (!id_store) { + int n = strlen(id) + 14; + id_store = new char[n]; + strcpy(id_store,id); + strcat(id_store,"_FIX_NH_STORE"); + } + restart_stored = modify->find_fix(id_store); + + if (restartPK==1 && restart_stored < 0) + error->all(FLERR,"Illegal cauchystat command. Continuation run" + " must follow a previously equilibrated Cauchystat run"); + + if (alpha<=0.0) + error->all(FLERR,"Illegal cauchystat command: " + " Alpha cannot be zero or negative."); + + if (restart_stored < 0) { + char **newarg = new char *[6]; + newarg[0] = id_store; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "STORE"; + newarg[3] = (char *) "global"; + newarg[4] = (char *) "1"; + newarg[5] = (char *) "6"; + modify->add_fix(6,newarg); + delete[] newarg; + restart_stored = modify->find_fix(id_store); + } + init_store = (FixStore *)modify->fix[restart_stored]; + + initRUN = 0; + initPK = 1; + +#define H0(row,col) (H0[(row-1)][(col-1)]) +#define invH0(row,col) (invH0[(row-1)][(col-1)]) + + // initialize H0 to current box shape + + double *h = domain->h; + double *h_inv = domain->h_inv; + + H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; + H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; + H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; + + invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; + invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; + invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; + + CSvol0 = abs(MathExtra::det3(H0)); //find reference volume + +#undef H0 +#undef invH0 +} + +/* ---------------------------------------------------------------------- + cleanup when not using Cauchystat +------------------------------------------------------------------------- */ + +void FixCauchy::CauchyStat_cleanup() +{ + if (id_store) { + modify->delete_fix(id_store); + delete[] id_store; + } else { + int n = strlen(id) + 14; + id_store = new char[n]; + strcpy(id_store,id); + strcat(id_store,"_FIX_NH_STORE"); + modify->delete_fix(id_store); + delete[] id_store; + } + id_store = NULL; + restart_stored = -1; +} + +/* ---------------------------------------------------------------------- + Cauchystat +------------------------------------------------------------------------- */ + +void FixCauchy::CauchyStat() +{ + double* h = domain->h; // shape matrix in Voigt notation + double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation + double H[3][3]; + double Hdot[3][3]; + +#define H(row,col) (H[(row-1)][(col-1)]) +#define Hdot(row,col) (Hdot[(row-1)][(col-1)]) +#define F(row,col) (F[(row-1)][(col-1)]) +#define Fi(row,col) (Fi[(row-1)][(col-1)]) +#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) +#define invH0(row,col) (invH0[(row-1)][(col-1)]) +#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) +#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) +#define setPK(row,col) (setPK[(row-1)][(col-1)]) +#define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) + + H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; + H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; + H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; + + for (int i=0;i<6;i++) { + h_rate[i]=(h[i]-h_old[i])/update->dt; + h_old[i]=h[i]; + } + + Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; + Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; + Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; + + if (domain->triclinic) { + H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; + Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; + } + + double F[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double Fi[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double Fdot[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; + double J,vol; + + MathExtra::times3(H,invH0,F); + MathExtra::times3(Hdot,invH0,Fdot); + MathExtra::invert3(F,Fi); + J = MathExtra::det3(F); + vol=CSvol0*J; + + double deltat; + deltat = update->dt; //increment of time step + + // Current pressure on the cell boundaries: + //tensor: 0 1 2 3 4 5 + // x y z xy xz yz + + double *tensor = pressure->vector; + + double cauchy[3][3]; + cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; + cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; + cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; + + if (domain->triclinic) { + cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; + cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; + cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; + } + + // target pressure on the cell boundaries: + // p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + double setcauchy[3][3]; + setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; + setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; + setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; + + if (domain->triclinic) { + setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; + setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; + setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; + } + + //initialize: + if (initPK==1) { + if (restartPK==1) { + double *setPKinit = init_store->astore[0]; + setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; + setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; + setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; + }else { + setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); + setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); + setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); + } + initPK=0; + } + + CauchyStat_Step(Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); + + // use currentPK as new target: + // p_target: 0 1 2 3 4 5 + // x y z yz xz xy + + p_target[0]=-setPK(1,1); + p_target[1]=-setPK(2,2); + p_target[2]=-setPK(3,3); + if (pstyle == TRICLINIC) { + p_target[3]=-setPK(2,3); + p_target[4]=-setPK(1,3); + p_target[5]=-setPK(1,2); + } + + p_hydro = 0.0; + for (int i = 0; i < 3; i++) + if (p_flag[i]) { + p_hydro += p_target[i]; + } + p_hydro /= pdim; + + // save information for Cauchystat restart + double *setPKinit = init_store->astore[0]; + setPKinit[0] = setcauchy(1,1); + setPKinit[1] = setcauchy(1,2); + setPKinit[2] = setcauchy(1,3); + setPKinit[3] = setcauchy(2,2); + setPKinit[4] = setcauchy(2,3); + setPKinit[5] = setcauchy(3,3); + +#undef H +#undef Hdot +#undef F +#undef Fi +#undef Fdot +#undef invH0 +#undef cauchy +#undef setcauchy +#undef setPK +#undef sigmahat + +} + +/* ---------------------------------------------------------------------- + CauchyStat_Step + + Inputs: + Fi(3,3) : inverse of the deformation gradient + Fdot(3,3) : time derivative of the deformation gradient (velocity) + cauchy(3,3) : current cauchy stress tensor + setcauchy(3,3) : target cauchy stress tensor + alpha : parameter =0.01 + setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy + volume : current volume of the periodic box + volume0 : initial volume of the periodic box + deltat : simulation step increment + alpha : parameter + + Outputs: + setPK(3,3) : PK stress tensor at the next time step + ------------------------------------------------------------------------- */ + +void FixCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], + double (&setPK)[3][3], double volume, + double volume0, double deltat, double alpha) +{ + + //macros to go from c to fortran style for arrays: +#define F(row,col) (F[(row-1)][(col-1)]) +#define Fi(row,col) (Fi[(row-1)][(col-1)]) +#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) +#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) +#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) +#define setPK(row,col) (setPK[(row-1)][(col-1)]) +#define uv(row,col) (uv[(row-1)][(col-1)]) +#define deltastress(row) (deltastress[(row-1)]) +#define fdotvec(row) (fdotvec[(row-1)]) +#define dsdf(row,col) (dsdf[(row-1)][(col-1)]) +#define dsds(row,col) (dsds[(row-1)][(col-1)]) +#define deltaF(row) (deltaF[(row-1)]) +#define deltaPK(row) (deltaPK[(row-1)]) + + //initialize local variables: + int i,j,m,n; + + double deltastress[6],fdotvec[6]; + double dsdf[6][6]={0.0}; //zeroed, used in incremental form + double dsds[6][6]={0.0}; //zeroed, used in incremental form + double jac; + double deltaF[6]={0.0}; //zeroed, used in incremental form + double deltaPK[6]={0.0}; //zeroed, used in incremental form + + int uv[6][2]; + uv(1,1)=1; uv(1,2)=1; + uv(2,1)=2; uv(2,2)=2; + uv(3,1)=3; uv(3,2)=3; + uv(4,1)=2; uv(4,2)=3; + uv(5,1)=1; uv(5,2)=3; + uv(6,1)=1; uv(6,2)=2; + + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + deltastress(ii)=setcauchy(i,j)-cauchy(i,j); + if(ii>3) deltastress(ii)=deltastress(ii)*2.0; + fdotvec(ii)=Fdot(i,j)*deltat; + } + + for(int ii = 1;ii <= 6;ii++) { + i=uv(ii,1); + j=uv(ii,2); + for(int jj = 1;jj <= 6;jj++) { + m=uv(jj,1); + n=uv(jj,2); + dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); + for(int l = 1;l <= 3;l++) { + for(int k = 1;k <= 3;k++) { + dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)* + ( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); + } + } + } + } + + jac=volume/volume0; + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + dsds(ii,jj)=dsds(ii,jj)*jac/4.0; + dsdf(ii,jj)=dsdf(ii,jj)*jac; + } + } + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); + } + } + + for(int ii = 1;ii <= 6;ii++) { + for(int jj = 1;jj <= 6;jj++) { + deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); + } + deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); + } + + setPK(1,1)=setPK(1,1)+deltaPK(1); + setPK(2,2)=setPK(2,2)+deltaPK(2); + setPK(3,3)=setPK(3,3)+deltaPK(3); + setPK(2,3)=setPK(2,3)+deltaPK(4); + setPK(3,2)=setPK(3,2)+deltaPK(4); + setPK(1,3)=setPK(1,3)+deltaPK(5); + setPK(3,1)=setPK(3,1)+deltaPK(5); + setPK(1,2)=setPK(1,2)+deltaPK(6); + setPK(2,1)=setPK(2,1)+deltaPK(6); + +#undef F +#undef Fi +#undef Fdot +#undef cauchy +#undef setcauchy +#undef setPK +#undef uv +#undef deltastress +#undef fdotvec +#undef dsdf +#undef dsds +#undef deltaF +#undef deltaPK + +} diff --git a/src/USER-CAUCHY/fix_cauchy.h b/src/USER-CAUCHY/fix_cauchy.h new file mode 100644 index 0000000000..5f255dd459 --- /dev/null +++ b/src/USER-CAUCHY/fix_cauchy.h @@ -0,0 +1,310 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_FIX_CAUCHY_H +#define LMP_FIX_CAUCHY_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixCauchy : public Fix { + public: + FixCauchy(class LAMMPS *, int, char **); + virtual void post_constructor(); + virtual ~FixCauchy(); + int setmask(); + virtual void init(); + virtual void setup(int); + virtual void initial_integrate(int); + virtual void final_integrate(); + void initial_integrate_respa(int, int, int); + void final_integrate_respa(int, int); + virtual void pre_exchange(); + double compute_scalar(); + virtual double compute_vector(int); + void write_restart(FILE *); + virtual int pack_restart_data(double *); // pack restart data + virtual void restart(char *); + int modify_param(int, char **); + void reset_target(double); + void reset_dt(); + virtual void *extract(const char*,int &); + double memory_usage(); + + protected: + int dimension,which; + double dtv,dtf,dthalf,dt4,dt8,dto; + double boltz,nktv2p,tdof; + double vol0; // reference volume + double t0; // reference temperature + // used for barostat mass + double t_start,t_stop; + double t_current,t_target,ke_target; + double t_freq; + + int tstat_flag; // 1 if control T + int pstat_flag; // 1 if control P + + int pstyle,pcouple,allremap; + int p_flag[6]; // 1 if control P on this dim, 0 if not + double p_start[6],p_stop[6]; + double p_freq[6],p_target[6]; + double omega[6],omega_dot[6]; + double omega_mass[6]; + double p_current[6]; + double drag,tdrag_factor; // drag factor on particle thermostat + double pdrag_factor; // drag factor on barostat + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int dilate_group_bit; // mask for dilation group + int *rfix; // indices of rigid fixes + char *id_dilate; // group name to dilate + class Irregular *irregular; // for migrating atoms after box flips + + int nlevels_respa; + double *step_respa; + + char *id_temp,*id_press; + class Compute *temperature,*pressure; + int tcomputeflag,pcomputeflag; // 1 = compute was created by fix + // 0 = created externally + + double *eta,*eta_dot; // chain thermostat for particles + double *eta_dotdot; + double *eta_mass; + int mtchain; // length of chain + int mtchain_default_flag; // 1 = mtchain is default + + double *etap; // chain thermostat for barostat + double *etap_dot; + double *etap_dotdot; + double *etap_mass; + int mpchain; // length of chain + + int mtk_flag; // 0 if using Hoover barostat + int pdim; // number of barostatted dims + double p_freq_max; // maximum barostat frequency + + double p_hydro; // hydrostatic target pressure + + int nc_tchain,nc_pchain; + double factor_eta; + double sigma[6]; // scaled target stress + double fdev[6]; // deviatoric force on barostat + int deviatoric_flag; // 0 if target stress tensor is hydrostatic + double h0_inv[6]; // h_inv of reference (zero strain) box + int nreset_h0; // interval for resetting h0 + + double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + + int eta_mass_flag; // 1 if eta_mass updated, 0 if not. + int omega_mass_flag; // 1 if omega_mass updated, 0 if not. + int etap_mass_flag; // 1 if etap_mass updated, 0 if not. + int dipole_flag; // 1 if dipole is updated, 0 if not. + int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not + + int scaleyz; // 1 if yz scaled with lz + int scalexz; // 1 if xz scaled with lz + int scalexy; // 1 if xy scaled with ly + int flipflag; // 1 if box flips are invoked as needed + + int pre_exchange_flag; // set if pre_exchange needed for box flips + + double fixedpoint[3]; // location of dilation fixed-point + + void couple(); + virtual void remap(); + void nhc_temp_integrate(); + void nhc_press_integrate(); + + virtual void nve_x(); // may be overwritten by child classes + virtual void nve_v(); + virtual void nh_v_press(); + virtual void nh_v_temp(); + virtual void compute_temp_target(); + virtual int size_restart_global(); + + void compute_sigma(); + void compute_deviatoric(); + double compute_strain_energy(); + void compute_press_target(); + void nh_omega_dot(); + + // Implementation of CauchyStat + char *id_store; // fix id of the STORE fix for retaining data + class FixStore *init_store; // fix pointer to STORE fix + double H0[3][3]; // shape matrix for the undeformed cell + double h_old[6]; // previous time step shape matrix for + // the undeformed cell + double invH0[3][3]; // inverse of H0; + double CSvol0; // volume of undeformed cell + double setPK[3][3]; // current set values of the PK stress + // (this is modified until the cauchy + // stress converges) + double alpha; // integration parameter for the cauchystat + int initPK; // 1 if setPK needs to be initialized either + // from cauchy or restart, else 0 + int usePK; // 0 if use CauchyStat else 1 + int restartPK; // Read PK stress from the previous run + int restart_stored; // values of PK stress from the previous step stored + int initRUN; // 0 if run not initialized + // (pressure->vector not computed yet), + // else 1 (pressure->vector available) + + void CauchyStat_init(); + void CauchyStat_cleanup(); + void CauchyStat(); + void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], + double (&cauchy)[3][3], double (&setcauchy)[3][3], + double (&setPK)[3][3], double volume, double volume0, + double deltat, double alpha); + +}; + +} + +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Target temperature for fix nvt/npt/nph cannot be 0.0 + +Self-explanatory. + +E: Invalid fix nvt/npt/nph command for a 2d simulation + +Cannot control z dimension in a 2d model. + +E: Fix nvt/npt/nph dilate group ID does not exist + +Self-explanatory. + +E: Invalid fix nvt/npt/nph command pressure settings + +If multiple dimensions are coupled, those dimensions must be +specified. + +E: Cannot use fix nvt/npt/nph on a non-periodic dimension + +When specifying a diagonal pressure component, the dimension must be +periodic. + +E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension + +When specifying an off-diagonal pressure component, the 2nd of the two +dimensions must be periodic. E.g. if the xy component is specified, +then the y dimension must be periodic. + +E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension + +The 2nd dimension in the barostatted tilt factor must be periodic. + +E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension + +The 2nd dimension in the barostatted tilt factor must be periodic. + +E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension + +The 2nd dimension in the barostatted tilt factor must be periodic. + +E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling + +Self-explanatory. + +E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling + +Self-explanatory. + +E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling + +Self-explanatory. + +E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box + +Only triclinic boxes can be used with off-diagonal pressure components. +See the region prism command for details. + +E: Invalid fix nvt/npt/nph pressure settings + +Settings for coupled dimensions must be the same. + +E: Using update dipole flag requires atom style sphere + +Self-explanatory. + +E: Using update dipole flag requires atom attribute mu + +Self-explanatory. + +E: Fix nvt/npt/nph damping parameters must be > 0.0 + +Self-explanatory. + +E: Cannot use fix npt and fix deform on same component of stress tensor + +This would be changing the same box dimension twice. + +E: Temperature ID for fix nvt/npt does not exist + +Self-explanatory. + +E: Pressure ID for fix npt/nph does not exist + +Self-explanatory. + +E: Non-numeric pressure - simulation unstable + +UNDOCUMENTED + +E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state + +Self-explanatory. The change in the box tilt is too extreme +on a short timescale. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for fix modify is not for group all + +The temperature compute is being used with a pressure calculation +which does operate on group all, so this may be inconsistent. + +E: Pressure ID for fix modify does not exist + +Self-explanatory. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +U: The dlm flag must be used with update dipole + +Self-explanatory. + +*/ diff --git a/src/USER-CAUCHY/fix_npt_cauchy.cpp b/src/USER-CAUCHY/fix_npt_cauchy.cpp new file mode 100644 index 0000000000..76e787befb --- /dev/null +++ b/src/USER-CAUCHY/fix_npt_cauchy.cpp @@ -0,0 +1,68 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "fix_npt_cauchy.h" +#include "modify.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) : + FixCauchy(lmp, narg, arg) +{ + if (!tstat_flag) + error->all(FLERR,"Temperature control must be used with fix npt/cauchy"); + if (!pstat_flag) + error->all(FLERR,"Pressure control must be used with fix npt/cauchy"); + + // create a new compute temp style + // id = fix-ID + temp + // compute group = all since pressure is always global (group all) + // and thus its KE/temperature contribution should use group all + + int n = strlen(id) + 6; + id_temp = new char[n]; + strcpy(id_temp,id); + strcat(id_temp,"_temp"); + + char **newarg = new char*[3]; + newarg[0] = id_temp; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "temp"; + + modify->add_compute(3,newarg); + delete [] newarg; + tcomputeflag = 1; + + // create a new compute pressure style + // id = fix-ID + press, compute group = all + // pass id_temp as 4th arg to pressure constructor + + n = strlen(id) + 7; + id_press = new char[n]; + strcpy(id_press,id); + strcat(id_press,"_press"); + + newarg = new char*[4]; + newarg[0] = id_press; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; + newarg[3] = id_temp; + modify->add_compute(4,newarg); + delete [] newarg; + pcomputeflag = 1; +} diff --git a/src/USER-CAUCHY/fix_npt_cauchy.h b/src/USER-CAUCHY/fix_npt_cauchy.h new file mode 100644 index 0000000000..fbf1f4afbd --- /dev/null +++ b/src/USER-CAUCHY/fix_npt_cauchy.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(npt/cauchy,FixNPTCauchy) + +#else + +#ifndef LMP_FIX_NPT_CAUCHY_H +#define LMP_FIX_NPT_CAUCHY_H + +#include "fix_cauchy.h" + +namespace LAMMPS_NS { + +class FixNPTCauchy : public FixCauchy { + public: + FixNPTCauchy(class LAMMPS *, int, char **); + ~FixNPTCauchy() {} +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt + +Self-explanatory. + +E: Pressure control must be used with fix npt + +Self-explanatory. + +*/ From ad764dbdfb128c9b9a3d4834b6f5ae7aee949fff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Nov 2018 17:23:39 -0500 Subject: [PATCH 16/33] remove cauchystat changes from fix_nh.cpp/.h and fix_nh.txt --- doc/src/fix_nh.txt | 41 ----- src/fix_nh.cpp | 424 +-------------------------------------------- src/fix_nh.h | 31 ---- 3 files changed, 5 insertions(+), 491 deletions(-) diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 79e1aa93da..644ced4bdc 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -54,9 +54,6 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y {scaleyz} value = {yes} or {no} = scale yz with lz {scalexz} value = {yes} or {no} = scale xz with lz {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed - {cauchystat} cauchystat values = alpha continue - alpha = strength of Cauchystat control parameter - continue = {yes} or {no} = whether of not to continue from a previous run {fixedpoint} values = x y z x,y,z = perform barostat dilation/contraction around this point (distance units) {update} value = {dipole} or {dipole/dlm} @@ -609,39 +606,6 @@ can only be used if the 2nd dimension in the keyword is periodic, and if the tilt factor is not coupled to the barostat via keywords {tri}, {yz}, {xz}, and {xy}. -Without the {cauchystat} keyword, the barostat algorithm -controls the Second-Piola Kirchhoff stress, which is a stress measure -referred to the undeformed (initial) simulation box. If the box -deforms substantially during the equilibration, the difference between -the set values and the final true (Cauchy) stresses can be -considerable. - -The {cauchystat} keyword modifies the barostat as per Miller et -al. (Miller)_"#nh-Miller" so that the Cauchy stress is controlled. -{alpha} is the non-dimensional parameter, typically set to 0.001 or -0.01 that determines how aggresively the algorithm drives the system -towards the set Cauchy stresses. Larger values of {alpha} will modify -the system more quickly, but can lead to instabilities. Smaller -values will lead to longer convergence time. Since {alpha} also -influences how much the stress fluctuations deviate from the -equilibrium fluctuations, it should be set as small as possible. - -A {continue} value of {yes} indicates that the fix is subsequent to a -previous run with the Cauchystat fix, and the intention is to continue -from the converged stress state at the end of the previous run. This -may be required, for example, when implementing a multi-step loading/unloading -sequence over several fixes. - -Setting {alpha} to zero is not permitted. To "turn off" the -Cauchystat control and thus restore the equilibrium stress -fluctuations, two subsequent fixes should be used. In the first, the -Cauchystat is used and the simulation box equilibrates to the correct -shape for the desired stresses. In the second, the {fix} statement is -identical except that the {cauchystat} keyword is removed (along with -related {alpha} and {continue} values). This restores the original -Parrinello-Rahman algorithm, but now with the correct simulation box -shape from the first fix. - These fixes can be used with dynamic groups as defined by the "group"_group.html command. Likewise they can be used with groups to which atoms are added or deleted over time, e.g. a deposition @@ -659,7 +623,6 @@ over time or the atom count becomes very small. The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, -cauchystat = no, scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and not coupled to barostat, otherwise no. @@ -681,7 +644,3 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Dullweber) [(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). - -:link(nh-Miller) -[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, -144, 184107 (2016). diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index bcae8b23dd..a1a562f2bb 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -28,7 +28,6 @@ #include "irregular.h" #include "modify.h" #include "fix_deform.h" -#include "fix_store.h" #include "compute.h" #include "kspace.h" #include "update.h" @@ -56,10 +55,11 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL), eta(NULL), eta_dot(NULL), eta_dotdot(NULL), eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), - etap_mass(NULL), id_store(NULL),init_store(NULL) + etap_mass(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + restart_global = 1; dynamic_group_allow = 1; time_integrate = 1; scalar_flag = 1; @@ -68,19 +68,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; extvector = 0; - // for CauchyStat - - usePK = 1; - initRUN = 0; - restartPK = 0; - restart_global = 1; - restart_stored = 0; - // default values pcouple = NONE; drag = 0.0; allremap = 1; + id_dilate = NULL; mtchain = mpchain = 3; nc_tchain = nc_pchain = 1; mtk_flag = 1; @@ -95,6 +88,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : tcomputeflag = 0; pcomputeflag = 0; + id_temp = NULL; + id_press = NULL; // turn on tilt factor scaling, whenever applicable @@ -346,17 +341,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : dlm_flag = 1; } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; - } else if (strcmp(arg[iarg],"cauchystat") == 0) { - usePK = 0; - if (iarg+3 > narg) error->all(FLERR, - "Illegal fix npt cauchystat command:" - " wrong number of arguments"); - if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) - error->all(FLERR,"Illegal cauchystat continue value. " - "Must be 'yes' or 'no'"); - alpha = force->numeric(FLERR,arg[iarg+1]); - restartPK = !strcmp(arg[iarg+2],"yes"); - iarg += 3; } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -594,14 +578,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -void FixNH::post_constructor() -{ - if (!usePK) CauchyStat_init(); - else CauchyStat_cleanup(); -} - -/* ---------------------------------------------------------------------- */ - FixNH::~FixNH() { if (copymode) return; @@ -609,7 +585,6 @@ FixNH::~FixNH() delete [] id_dilate; delete [] rfix; - delete [] id_store; delete irregular; // delete temperature and pressure if fix created them @@ -2255,20 +2230,6 @@ void FixNH::compute_press_target() for (int i = 3; i < 6; i++) p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); - // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, - // if CauchyStat enabled and pressure->vector computation has been initiated - - if ((usePK == 0) && (initRUN == 1)) CauchyStat(); - if (initRUN == 0) { - for (int i=0; i < 6; i++) { - h_old[i]=domain->h[i]; - } - } - - // when run is initialized tensor[] not available (pressure on cell wall) - - initRUN=1; - // if deviatoric, recompute sigma each time p_target changes if (deviatoric_flag) compute_sigma(); @@ -2420,378 +2381,3 @@ double FixNH::memory_usage() if (irregular) bytes += irregular->memory_usage(); return bytes; } - -/* ---------------------------------------------------------------------- - initialize Cauchystat -------------------------------------------------------------------------- */ - -void FixNH::CauchyStat_init() -{ - if (comm->me == 0) { - if (screen) { - fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); - if (restartPK==1) { - fprintf(screen," (this is a continuation run)\n"); - } else { - fprintf(screen," (this is NOT a continuation run)\n"); - } - } - if (logfile) { - fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); - if (restartPK==1) { - fprintf(logfile," this is a continuation run\n"); - } else { - fprintf(logfile," this is NOT a continuation run\n"); - } - } - } - - if (!id_store) { - int n = strlen(id) + 14; - id_store = new char[n]; - strcpy(id_store,id); - strcat(id_store,"_FIX_NH_STORE"); - } - restart_stored = modify->find_fix(id_store); - - if (restartPK==1 && restart_stored < 0) - error->all(FLERR,"Illegal cauchystat command. Continuation run" - " must follow a previously equilibrated Cauchystat run"); - - if (alpha<=0.0) - error->all(FLERR,"Illegal cauchystat command: " - " Alpha cannot be zero or negative."); - - if (restart_stored < 0) { - char **newarg = new char *[6]; - newarg[0] = id_store; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "STORE"; - newarg[3] = (char *) "global"; - newarg[4] = (char *) "1"; - newarg[5] = (char *) "6"; - modify->add_fix(6,newarg); - delete[] newarg; - restart_stored = modify->find_fix(id_store); - } - init_store = (FixStore *)modify->fix[restart_stored]; - - initRUN = 0; - initPK = 1; - -#define H0(row,col) (H0[(row-1)][(col-1)]) -#define invH0(row,col) (invH0[(row-1)][(col-1)]) - - // initialize H0 to current box shape - - double *h = domain->h; - double *h_inv = domain->h_inv; - - H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; - H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; - H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; - - invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; - invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; - invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; - - CSvol0 = abs(MathExtra::det3(H0)); //find reference volume - -#undef H0 -#undef invH0 -} - -/* ---------------------------------------------------------------------- - cleanup when not using Cauchystat -------------------------------------------------------------------------- */ - -void FixNH::CauchyStat_cleanup() -{ - if (id_store) { - modify->delete_fix(id_store); - delete[] id_store; - } else { - int n = strlen(id) + 14; - id_store = new char[n]; - strcpy(id_store,id); - strcat(id_store,"_FIX_NH_STORE"); - modify->delete_fix(id_store); - delete[] id_store; - } - id_store = NULL; - restart_stored = -1; -} - -/* ---------------------------------------------------------------------- - Cauchystat -------------------------------------------------------------------------- */ - -void FixNH::CauchyStat() -{ - double* h = domain->h; // shape matrix in Voigt notation - double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation - double H[3][3]; - double Hdot[3][3]; - -#define H(row,col) (H[(row-1)][(col-1)]) -#define Hdot(row,col) (Hdot[(row-1)][(col-1)]) -#define F(row,col) (F[(row-1)][(col-1)]) -#define Fi(row,col) (Fi[(row-1)][(col-1)]) -#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) -#define invH0(row,col) (invH0[(row-1)][(col-1)]) -#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) -#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) -#define setPK(row,col) (setPK[(row-1)][(col-1)]) -#define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) - - H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; - H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; - H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; - - for (int i=0;i<6;i++) { - h_rate[i]=(h[i]-h_old[i])/update->dt; - h_old[i]=h[i]; - } - - Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; - Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; - Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; - - if (domain->triclinic) { - H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; - Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; - } - - double F[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; - double Fi[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; - double Fdot[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; - double J,vol; - - MathExtra::times3(H,invH0,F); - MathExtra::times3(Hdot,invH0,Fdot); - MathExtra::invert3(F,Fi); - J = MathExtra::det3(F); - vol=CSvol0*J; - - double deltat; - deltat = update->dt; //increment of time step - - // Current pressure on the cell boundaries: - //tensor: 0 1 2 3 4 5 - // x y z xy xz yz - - double *tensor = pressure->vector; - - double cauchy[3][3]; - cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; - cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; - cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; - - if (domain->triclinic) { - cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; - cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; - cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; - } - - // target pressure on the cell boundaries: - // p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - double setcauchy[3][3]; - setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; - setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; - setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; - - if (domain->triclinic) { - setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; - setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; - setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; - } - - //initialize: - if (initPK==1) { - if (restartPK==1) { - double *setPKinit = init_store->astore[0]; - setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; - setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; - setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; - }else { - setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); - setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); - setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); - } - initPK=0; - } - - CauchyStat_Step(Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); - - // use currentPK as new target: - // p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - p_target[0]=-setPK(1,1); - p_target[1]=-setPK(2,2); - p_target[2]=-setPK(3,3); - if (pstyle == TRICLINIC) { - p_target[3]=-setPK(2,3); - p_target[4]=-setPK(1,3); - p_target[5]=-setPK(1,2); - } - - p_hydro = 0.0; - for (int i = 0; i < 3; i++) - if (p_flag[i]) { - p_hydro += p_target[i]; - } - p_hydro /= pdim; - - // save information for Cauchystat restart - double *setPKinit = init_store->astore[0]; - setPKinit[0] = setcauchy(1,1); - setPKinit[1] = setcauchy(1,2); - setPKinit[2] = setcauchy(1,3); - setPKinit[3] = setcauchy(2,2); - setPKinit[4] = setcauchy(2,3); - setPKinit[5] = setcauchy(3,3); - -#undef H -#undef Hdot -#undef F -#undef Fi -#undef Fdot -#undef invH0 -#undef cauchy -#undef setcauchy -#undef setPK -#undef sigmahat - -} - -/* ---------------------------------------------------------------------- - CauchyStat_Step - - Inputs: - Fi(3,3) : inverse of the deformation gradient - Fdot(3,3) : time derivative of the deformation gradient (velocity) - cauchy(3,3) : current cauchy stress tensor - setcauchy(3,3) : target cauchy stress tensor - alpha : parameter =0.01 - setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy - volume : current volume of the periodic box - volume0 : initial volume of the periodic box - deltat : simulation step increment - alpha : parameter - - Outputs: - setPK(3,3) : PK stress tensor at the next time step - ------------------------------------------------------------------------- */ - -void FixNH::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], - double (&setPK)[3][3], double volume, - double volume0, double deltat, double alpha) -{ - - //macros to go from c to fortran style for arrays: -#define F(row,col) (F[(row-1)][(col-1)]) -#define Fi(row,col) (Fi[(row-1)][(col-1)]) -#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) -#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) -#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) -#define setPK(row,col) (setPK[(row-1)][(col-1)]) -#define uv(row,col) (uv[(row-1)][(col-1)]) -#define deltastress(row) (deltastress[(row-1)]) -#define fdotvec(row) (fdotvec[(row-1)]) -#define dsdf(row,col) (dsdf[(row-1)][(col-1)]) -#define dsds(row,col) (dsds[(row-1)][(col-1)]) -#define deltaF(row) (deltaF[(row-1)]) -#define deltaPK(row) (deltaPK[(row-1)]) - - //initialize local variables: - int i,j,m,n; - - double deltastress[6],fdotvec[6]; - double dsdf[6][6]={0.0}; //zeroed, used in incremental form - double dsds[6][6]={0.0}; //zeroed, used in incremental form - double jac; - double deltaF[6]={0.0}; //zeroed, used in incremental form - double deltaPK[6]={0.0}; //zeroed, used in incremental form - - int uv[6][2]; - uv(1,1)=1; uv(1,2)=1; - uv(2,1)=2; uv(2,2)=2; - uv(3,1)=3; uv(3,2)=3; - uv(4,1)=2; uv(4,2)=3; - uv(5,1)=1; uv(5,2)=3; - uv(6,1)=1; uv(6,2)=2; - - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - deltastress(ii)=setcauchy(i,j)-cauchy(i,j); - if(ii>3) deltastress(ii)=deltastress(ii)*2.0; - fdotvec(ii)=Fdot(i,j)*deltat; - } - - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - for(int jj = 1;jj <= 6;jj++) { - m=uv(jj,1); - n=uv(jj,2); - dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); - for(int l = 1;l <= 3;l++) { - for(int k = 1;k <= 3;k++) { - dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)* - ( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); - } - } - } - } - - jac=volume/volume0; - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - dsds(ii,jj)=dsds(ii,jj)*jac/4.0; - dsdf(ii,jj)=dsdf(ii,jj)*jac; - } - } - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); - } - } - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); - } - deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); - } - - setPK(1,1)=setPK(1,1)+deltaPK(1); - setPK(2,2)=setPK(2,2)+deltaPK(2); - setPK(3,3)=setPK(3,3)+deltaPK(3); - setPK(2,3)=setPK(2,3)+deltaPK(4); - setPK(3,2)=setPK(3,2)+deltaPK(4); - setPK(1,3)=setPK(1,3)+deltaPK(5); - setPK(3,1)=setPK(3,1)+deltaPK(5); - setPK(1,2)=setPK(1,2)+deltaPK(6); - setPK(2,1)=setPK(2,1)+deltaPK(6); - -#undef F -#undef Fi -#undef Fdot -#undef cauchy -#undef setcauchy -#undef setPK -#undef uv -#undef deltastress -#undef fdotvec -#undef dsdf -#undef dsds -#undef deltaF -#undef deltaPK - -} diff --git a/src/fix_nh.h b/src/fix_nh.h index 2bc64281ff..807ea2a71f 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -21,7 +21,6 @@ namespace LAMMPS_NS { class FixNH : public Fix { public: FixNH(class LAMMPS *, int, char **); - virtual void post_constructor(); virtual ~FixNH(); int setmask(); virtual void init(); @@ -140,36 +139,6 @@ class FixNH : public Fix { double compute_strain_energy(); void compute_press_target(); void nh_omega_dot(); - - // Implementation of CauchyStat - char *id_store; // fix id of the STORE fix for retaining data - class FixStore *init_store; // fix pointer to STORE fix - double H0[3][3]; // shape matrix for the undeformed cell - double h_old[6]; // previous time step shape matrix for - // the undeformed cell - double invH0[3][3]; // inverse of H0; - double CSvol0; // volume of undeformed cell - double setPK[3][3]; // current set values of the PK stress - // (this is modified until the cauchy - // stress converges) - double alpha; // integration parameter for the cauchystat - int initPK; // 1 if setPK needs to be initialized either - // from cauchy or restart, else 0 - int usePK; // 0 if use CauchyStat else 1 - int restartPK; // Read PK stress from the previous run - int restart_stored; // values of PK stress from the previous step stored - int initRUN; // 0 if run not initialized - // (pressure->vector not computed yet), - // else 1 (pressure->vector available) - - void CauchyStat_init(); - void CauchyStat_cleanup(); - void CauchyStat(); - void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], - double (&setPK)[3][3], double volume, double volume0, - double deltat, double alpha); - }; } From 32be742144fb3f370bfcd817873a87af4d75286f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Nov 2018 17:32:48 -0500 Subject: [PATCH 17/33] fix typo --- doc/src/lammps.book | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/lammps.book b/doc/src/lammps.book index b1973cd036..a7dd860fd5 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -301,6 +301,7 @@ fix_msst.html fix_mvv_dpd.html fix_neb.html fix_nh.html +fix_cauchy.html fix_nh_eff.html fix_nph_asphere.html fix_nph_body.html @@ -308,7 +309,6 @@ fix_nph_sphere.html fix_nphug.html fix_npt_asphere.html fix_npt_body.html -fix_npt_cauchy.html fix_npt_sphere.html fix_nve.html fix_nve_asphere.html From f46478e5ad3a43e992f3ee201d391563c45c3fe0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Nov 2018 17:40:05 -0500 Subject: [PATCH 18/33] add missing file --- doc/src/fix_cauchy.txt | 674 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 674 insertions(+) create mode 100644 doc/src/fix_cauchy.txt diff --git a/doc/src/fix_cauchy.txt b/doc/src/fix_cauchy.txt new file mode 100644 index 0000000000..7a8fe2f149 --- /dev/null +++ b/doc/src/fix_cauchy.txt @@ -0,0 +1,674 @@ +<"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +fix npt/cauchy command :h3 + +[Syntax:] + +fix ID group-ID style_name keyword value ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +style_name = {npt/cauchy} :l +one or more keyword/value pairs may be appended :l +keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} + {temp} values = Tstart Tstop Tdamp + Tstart,Tstop = external temperature at start/end of run + Tdamp = temperature damping parameter (time units) + {iso} or {aniso} or {tri} values = Pstart Pstop Pdamp + Pstart,Pstop = scalar external pressure at start/end of run (pressure units) + Pdamp = pressure damping parameter (time units) + {x} or {y} or {z} or {xy} or {yz} or {xz} values = Pstart Pstop Pdamp + Pstart,Pstop = external stress tensor component at start/end of run (pressure units) + Pdamp = stress damping parameter (time units) + {couple} = {none} or {xyz} or {xy} or {yz} or {xz} + {tchain} value = N + N = length of thermostat chain (1 = single thermostat) + {pchain} values = N + N length of thermostat chain on barostat (0 = no thermostat) + {mtk} value = {yes} or {no} = add in MTK adjustment term or not + {tloop} value = M + M = number of sub-cycles to perform on thermostat + {ploop} value = M + M = number of sub-cycles to perform on barostat thermostat + {nreset} value = reset reference cell every this many timesteps + {drag} value = Df + Df = drag factor added to barostat/thermostat (0.0 = no drag) + {dilate} value = dilate-group-ID + dilate-group-ID = only dilate atoms in this group due to barostat volume changes + {scalexy} value = {yes} or {no} = scale xy with ly + {scaleyz} value = {yes} or {no} = scale yz with lz + {scalexz} value = {yes} or {no} = scale xz with lz + {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed + {cauchystat} cauchystat values = alpha continue + alpha = strength of Cauchystat control parameter + continue = {yes} or {no} = whether of not to continue from a previous run + {fixedpoint} values = x y z + x,y,z = perform barostat dilation/contraction around this point (distance units) + {update} value = {dipole} or {dipole/dlm} + dipole = update dipole orientation (only for sphere variants) + dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) :pre +:ule + +[Examples:] + +fix 1 water npt/cauchy temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 + +[Description:] + +These commands perform time integration on Nose-Hoover style +non-Hamiltonian equations of motion which are designed to generate +positions and velocities sampled from the canonical (nvt), +isothermal-isobaric (npt), and isenthalpic (nph) ensembles. This +updates the position and velocity for atoms in the group each +timestep. + +The thermostatting and barostatting is achieved by adding some dynamic +variables which are coupled to the particle velocities +(thermostatting) and simulation domain dimensions (barostatting). In +addition to basic thermostatting and barostatting, these fixes can +also create a chain of thermostats coupled to the particle thermostat, +and another chain of thermostats coupled to the barostat +variables. The barostat can be coupled to the overall box volume, or +to individual dimensions, including the {xy}, {xz} and {yz} tilt +dimensions. The external pressure of the barostat can be specified as +either a scalar pressure (isobaric ensemble) or as components of a +symmetric stress tensor (constant stress ensemble). When used +correctly, the time-averaged temperature and stress tensor of the +particles will match the target values specified by Tstart/Tstop and +Pstart/Pstop. + +The equations of motion used are those of Shinoda et al in +"(Shinoda)"_#nh-Shinoda, which combine the hydrostatic equations of +Martyna, Tobias and Klein in "(Martyna)"_#nh-Martyna with the strain +energy proposed by Parrinello and Rahman in +"(Parrinello)"_#nh-Parrinello. The time integration schemes closely +follow the time-reversible measure-preserving Verlet and rRESPA +integrators derived by Tuckerman et al in "(Tuckerman)"_#nh-Tuckerman. + +:line + +The thermostat parameters for fix styles {nvt} and {npt} is specified +using the {temp} keyword. Other thermostat-related keywords are +{tchain}, {tloop} and {drag}, which are discussed below. + +The thermostat is applied to only the translational degrees of freedom +for the particles. The translational degrees of freedom can also have +a bias velocity removed before thermostatting takes place; see the +description below. The desired temperature at each timestep is a +ramped value during the run from {Tstart} to {Tstop}. The {Tdamp} +parameter is specified in time units and determines how rapidly the +temperature is relaxed. For example, a value of 10.0 means to relax +the temperature in a timespan of (roughly) 10 time units (e.g. tau or +fmsec or psec - see the "units"_units.html command). The atoms in the +fix group are the only ones whose velocities and positions are updated +by the velocity/position update portion of the integration. + +NOTE: A Nose-Hoover thermostat will not work well for arbitrary values +of {Tdamp}. If {Tdamp} is too small, the temperature can fluctuate +wildly; if it is too large, the temperature will take a very long time +to equilibrate. A good choice for many models is a {Tdamp} of around +100 timesteps. Note that this is NOT the same as 100 time units for +most "units"_units.html settings. + +:line + +The barostat parameters for fix styles {npt} and {nph} is specified +using one or more of the {iso}, {aniso}, {tri}, {x}, {y}, {z}, {xy}, +{xz}, {yz}, and {couple} keywords. These keywords give you the +ability to specify all 6 components of an external stress tensor, and +to couple various of these components together so that the dimensions +they represent are varied together during a constant-pressure +simulation. + +Other barostat-related keywords are {pchain}, {mtk}, {ploop}, +{nreset}, {drag}, and {dilate}, which are discussed below. + +Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z). +Triclinic (non-orthogonal) simulation boxes have 6 adjustable +dimensions (x,y,z,xy,xz,yz). The "create_box"_create_box.html, "read +data"_read_data.html, and "read_restart"_read_restart.html commands +specify whether the simulation box is orthogonal or non-orthogonal +(triclinic) and explain the meaning of the xy,xz,yz tilt factors. + +The target pressures for each of the 6 components of the stress tensor +can be specified independently via the {x}, {y}, {z}, {xy}, {xz}, {yz} +keywords, which correspond to the 6 simulation box dimensions. For +each component, the external pressure or tensor component at each +timestep is a ramped value during the run from {Pstart} to {Pstop}. +If a target pressure is specified for a component, then the +corresponding box dimension will change during a simulation. For +example, if the {y} keyword is used, the y-box length will change. If +the {xy} keyword is used, the xy tilt factor will change. A box +dimension will not change if that component is not specified, although +you have the option to change that dimension via the "fix +deform"_fix_deform.html command. + +Note that in order to use the {xy}, {xz}, or {yz} keywords, the +simulation box must be triclinic, even if its initial tilt factors are +0.0. + +For all barostat keywords, the {Pdamp} parameter operates like the +{Tdamp} parameter, determining the time scale on which pressure is +relaxed. For example, a value of 10.0 means to relax the pressure in +a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see +the "units"_units.html command). + +NOTE: A Nose-Hoover barostat will not work well for arbitrary values +of {Pdamp}. If {Pdamp} is too small, the pressure and volume can +fluctuate wildly; if it is too large, the pressure will take a very +long time to equilibrate. A good choice for many models is a {Pdamp} +of around 1000 timesteps. However, note that {Pdamp} is specified in +time units, and that timesteps are NOT the same as time units for most +"units"_units.html settings. + +Regardless of what atoms are in the fix group (the only atoms which +are time integrated), a global pressure or stress tensor is computed +for all atoms. Similarly, when the size of the simulation box is +changed, all atoms are re-scaled to new positions, unless the keyword +{dilate} is specified with a {dilate-group-ID} for a group that +represents a subset of the atoms. This can be useful, for example, to +leave the coordinates of atoms in a solid substrate unchanged and +controlling the pressure of a surrounding fluid. This option should +be used with care, since it can be unphysical to dilate some atoms and +not others, because it can introduce large, instantaneous +displacements between a pair of atoms (one dilated, one not) that are +far from the dilation origin. Also note that for atoms not in the fix +group, a separate time integration fix like "fix nve"_fix_nve.html or +"fix nvt"_fix_nh.html can be used on them, independent of whether they +are dilated or not. + +:line + +The {couple} keyword allows two or three of the diagonal components of +the pressure tensor to be "coupled" together. The value specified +with the keyword determines which are coupled. For example, {xz} +means the {Pxx} and {Pzz} components of the stress tensor are coupled. +{Xyz} means all 3 diagonal components are coupled. Coupling means two +things: the instantaneous stress will be computed as an average of the +corresponding diagonal components, and the coupled box dimensions will +be changed together in lockstep, meaning coupled dimensions will be +dilated or contracted by the same percentage every timestep. The +{Pstart}, {Pstop}, {Pdamp} parameters for any coupled dimensions must +be identical. {Couple xyz} can be used for a 2d simulation; the {z} +dimension is simply ignored. + +:line + +The {iso}, {aniso}, and {tri} keywords are simply shortcuts that are +equivalent to specifying several other keywords together. + +The keyword {iso} means couple all 3 diagonal components together when +pressure is computed (hydrostatic pressure), and dilate/contract the +dimensions together. Using "iso Pstart Pstop Pdamp" is the same as +specifying these 4 keywords: + +x Pstart Pstop Pdamp +y Pstart Pstop Pdamp +z Pstart Pstop Pdamp +couple xyz :pre + +The keyword {aniso} means {x}, {y}, and {z} dimensions are controlled +independently using the {Pxx}, {Pyy}, and {Pzz} components of the +stress tensor as the driving forces, and the specified scalar external +pressure. Using "aniso Pstart Pstop Pdamp" is the same as specifying +these 4 keywords: + +x Pstart Pstop Pdamp +y Pstart Pstop Pdamp +z Pstart Pstop Pdamp +couple none :pre + +The keyword {tri} means {x}, {y}, {z}, {xy}, {xz}, and {yz} dimensions +are controlled independently using their individual stress components +as the driving forces, and the specified scalar pressure as the +external normal stress. Using "tri Pstart Pstop Pdamp" is the same as +specifying these 7 keywords: + +x Pstart Pstop Pdamp +y Pstart Pstop Pdamp +z Pstart Pstop Pdamp +xy 0.0 0.0 Pdamp +yz 0.0 0.0 Pdamp +xz 0.0 0.0 Pdamp +couple none :pre + +:line + +In some cases (e.g. for solids) the pressure (volume) and/or +temperature of the system can oscillate undesirably when a Nose/Hoover +barostat and thermostat is applied. The optional {drag} keyword will +damp these oscillations, although it alters the Nose/Hoover equations. +A value of 0.0 (no drag) leaves the Nose/Hoover formalism unchanged. +A non-zero value adds a drag term; the larger the value specified, the +greater the damping effect. Performing a short run and monitoring the +pressure and temperature is the best way to determine if the drag term +is working. Typically a value between 0.2 to 2.0 is sufficient to +damp oscillations after a few periods. Note that use of the drag +keyword will interfere with energy conservation and will also change +the distribution of positions and velocities so that they do not +correspond to the nominal NVT, NPT, or NPH ensembles. + +An alternative way to control initial oscillations is to use chain +thermostats. The keyword {tchain} determines the number of thermostats +in the particle thermostat. A value of 1 corresponds to the original +Nose-Hoover thermostat. The keyword {pchain} specifies the number of +thermostats in the chain thermostatting the barostat degrees of +freedom. A value of 0 corresponds to no thermostatting of the +barostat variables. + +The {mtk} keyword controls whether or not the correction terms due to +Martyna, Tuckerman, and Klein are included in the equations of motion +"(Martyna)"_#nh-Martyna. Specifying {no} reproduces the original +Hoover barostat, whose volume probability distribution function +differs from the true NPT and NPH ensembles by a factor of 1/V. Hence +using {yes} is more correct, but in many cases the difference is +negligible. + +The keyword {tloop} can be used to improve the accuracy of integration +scheme at little extra cost. The initial and final updates of the +thermostat variables are broken up into {tloop} substeps, each of +length {dt}/{tloop}. This corresponds to using a first-order +Suzuki-Yoshida scheme "(Tuckerman)"_#nh-Tuckerman. The keyword {ploop} +does the same thing for the barostat thermostat. + +The keyword {nreset} controls how often the reference dimensions used +to define the strain energy are reset. If this keyword is not used, +or is given a value of zero, then the reference dimensions are set to +those of the initial simulation domain and are never changed. If the +simulation domain changes significantly during the simulation, then +the final average pressure tensor will differ significantly from the +specified values of the external stress tensor. A value of {nstep} +means that every {nstep} timesteps, the reference dimensions are set +to those of the current simulation domain. + +The {scaleyz}, {scalexz}, and {scalexy} keywords control whether or +not the corresponding tilt factors are scaled with the associated box +dimensions when barostatting triclinic periodic cells. The default +values {yes} will turn on scaling, which corresponds to adjusting the +linear dimensions of the cell while preserving its shape. Choosing +{no} ensures that the tilt factors are not scaled with the box +dimensions. See below for restrictions and default values in different +situations. In older versions of LAMMPS, scaling of tilt factors was +not performed. The old behavior can be recovered by setting all three +scale keywords to {no}. + +The {flip} keyword allows the tilt factors for a triclinic box to +exceed half the distance of the parallel box length, as discussed +below. If the {flip} value is set to {yes}, the bound is enforced by +flipping the box when it is exceeded. If the {flip} value is set to +{no}, the tilt will continue to change without flipping. Note that if +applied stress induces large deformations (e.g. in a liquid), this +means the box shape can tilt dramatically and LAMMPS will run less +efficiently, due to the large volume of communication needed to +acquire ghost atoms around a processor's irregular-shaped sub-domain. +For extreme values of tilt, LAMMPS may also lose atoms and generate an +error. + +The {fixedpoint} keyword specifies the fixed point for barostat volume +changes. By default, it is the center of the box. Whatever point is +chosen will not move during the simulation. For example, if the lower +periodic boundaries pass through (0,0,0), and this point is provided +to {fixedpoint}, then the lower periodic boundaries will remain at +(0,0,0), while the upper periodic boundaries will move twice as +far. In all cases, the particle trajectories are unaffected by the +chosen value, except for a time-dependent constant translation of +positions. + +If the {update} keyword is used with the {dipole} value, then the +orientation of the dipole moment of each particle is also updated +during the time integration. This option should be used for models +where a dipole moment is assigned to finite-size particles, +e.g. spheroids via use of the "atom_style hybrid sphere +dipole"_atom_style.html command. + +The default dipole orientation integrator can be changed to the +Dullweber-Leimkuhler-McLachlan integration scheme +"(Dullweber)"_#nh-Dullweber when using {update} with the value +{dipole/dlm}. This integrator is symplectic and time-reversible, +giving better energy conservation and allows slightly longer timesteps +at only a small additional computational cost. + +:line + +NOTE: Using a barostat coupled to tilt dimensions {xy}, {xz}, {yz} can +sometimes result in arbitrarily large values of the tilt dimensions, +i.e. a dramatically deformed simulation box. LAMMPS allows the tilt +factors to grow a small amount beyond the normal limit of half the box +length (0.6 times the box length), and then performs a box "flip" to +an equivalent periodic cell. See the discussion of the {flip} keyword +above, to allow this bound to be exceeded, if desired. + +The flip operation is described in more detail in the doc page for +"fix deform"_fix_deform.html. Both the barostat dynamics and the atom +trajectories are unaffected by this operation. However, if a tilt +factor is incremented by a large amount (1.5 times the box length) on +a single timestep, LAMMPS can not accomodate this event and will +terminate the simulation with an error. This error typically indicates +that there is something badly wrong with how the simulation was +constructed, such as specifying values of {Pstart} that are too far +from the current stress value, or specifying a timestep that is too +large. Triclinic barostatting should be used with care. This also is +true for other barostat styles, although they tend to be more +forgiving of insults. In particular, it is important to recognize that +equilibrium liquids can not support a shear stress and that +equilibrium solids can not support shear stresses that exceed the +yield stress. + +One exception to this rule is if the 1st dimension in the tilt factor +(x for xy) is non-periodic. In that case, the limits on the tilt +factor are not enforced, since flipping the box in that dimension does +not change the atom positions due to non-periodicity. In this mode, +if you tilt the system to extreme angles, the simulation will simply +become inefficient due to the highly skewed simulation box. + +NOTE: Unlike the "fix temp/berendsen"_fix_temp_berendsen.html command +which performs thermostatting but NO time integration, these fixes +perform thermostatting/barostatting AND time integration. Thus you +should not use any other time integration fix, such as "fix +nve"_fix_nve.html on atoms to which this fix is applied. Likewise, +fix nvt and fix npt should not normally be used on atoms that also +have their temperature controlled by another fix - e.g. by "fix +langevin"_fix_nh.html or "fix temp/rescale"_fix_temp_rescale.html +commands. + +See the "Howto thermostat"_Howto_thermostat.html and "Howto +barostat"_Howto_barostat.html doc pages for a discussion of different +ways to compute temperature and perform thermostatting and +barostatting. + +:line + +These fixes compute a temperature and pressure each timestep. To do +this, the thermostat and barostat fixes create their own computes of +style "temp" and "pressure", as if one of these sets of commands had +been issued: + +For fix nvt: +compute fix-ID_temp group-ID temp + +For fix npt and fix nph: +compute fix-ID_temp all temp +compute fix-ID_press all pressure fix-ID_temp :pre + +For fix nvt, the group for the new temperature compute is the same as +the fix group. For fix npt and fix nph, the group for both the new +temperature and pressure compute is "all" since pressure is computed +for the entire system. In the case of fix nph, the temperature +compute is not used for thermostatting, but just for a kinetic-energy +contribution to the pressure. See the "compute +temp"_compute_temp.html and "compute pressure"_compute_pressure.html +commands for details. Note that the IDs of the new computes are the +fix-ID + underscore + "temp" or fix_ID + underscore + "press". + +Note that these are NOT the computes used by thermodynamic output (see +the "thermo_style"_thermo_style.html command) with ID = {thermo_temp} +and {thermo_press}. This means you can change the attributes of these +fix's temperature or pressure via the +"compute_modify"_compute_modify.html command. Or you can print this +temperature or pressure during thermodynamic output via the +"thermo_style custom"_thermo_style.html command using the appropriate +compute-ID. It also means that changing attributes of {thermo_temp} +or {thermo_press} will have no effect on this fix. + +Like other fixes that perform thermostatting, fix nvt and fix npt can +be used with "compute commands"_compute.html that calculate a +temperature after removing a "bias" from the atom velocities. +E.g. removing the center-of-mass velocity from a group of atoms or +only calculating temperature on the x-component of velocity or only +calculating temperature for atoms in a geometric region. This is not +done by default, but only if the "fix_modify"_fix_modify.html command +is used to assign a temperature compute to this fix that includes such +a bias term. See the doc pages for individual "compute +commands"_compute.html to determine which ones include a bias. In +this case, the thermostat works in the following manner: the current +temperature is calculated taking the bias into account, bias is +removed from each atom, thermostatting is performed on the remaining +thermal degrees of freedom, and the bias is added back in. + +:line + +These fixes can be used with either the {verlet} or {respa} +"integrators"_run_style.html. When using one of the barostat fixes +with {respa}, LAMMPS uses an integrator constructed +according to the following factorization of the Liouville propagator +(for two rRESPA levels): + +:c,image(Eqs/fix_nh1.jpg) + +This factorization differs somewhat from that of Tuckerman et al, in +that the barostat is only updated at the outermost rRESPA level, +whereas Tuckerman's factorization requires splitting the pressure into +pieces corresponding to the forces computed at each rRESPA level. In +theory, the latter method will exhibit better numerical stability. In +practice, because Pdamp is normally chosen to be a large multiple of +the outermost rRESPA timestep, the barostat dynamics are not the +limiting factor for numerical stability. Both factorizations are +time-reversible and can be shown to preserve the phase space measure +of the underlying non-Hamiltonian equations of motion. + +NOTE: This implementation has been shown to conserve linear momentum +up to machine precision under NVT dynamics. Under NPT dynamics, +for a system with zero initial total linear momentum, the total +momentum fluctuates close to zero. It may occasionally undergo brief +excursions to non-negligible values, before returning close to zero. +Over long simulations, this has the effect of causing the center-of-mass +to undergo a slow random walk. This can be mitigated by resetting +the momentum at infrequent intervals using the +"fix momentum"_fix_momentum.html command. + +:line + +The fix npt and fix nph commands can be used with rigid bodies or +mixtures of rigid bodies and non-rigid particles (e.g. solvent). But +there are also "fix rigid/npt"_fix_rigid.html and "fix +rigid/nph"_fix_rigid.html commands, which are typically a more natural +choice. See the doc page for those commands for more discussion of +the various ways to do this. + +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the "Speed packages"_Speed_packages.html doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Build +package"_Build_package.html doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Run_options.html when you invoke LAMMPS, or you can use the +"suffix"_suffix.html command in your input script. + +See the "Speed packages"_Speed_packages.html doc page for more +instructions on how to use the accelerated styles effectively. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +These fixes writes the state of all the thermostat and barostat +variables to "binary restart files"_restart.html. See the +"read_restart"_read_restart.html command for info on how to re-specify +a fix in an input script that reads a restart file, so that the +operation of the fix continues in an uninterrupted fashion. + +The "fix_modify"_fix_modify.html {temp} and {press} options are +supported by these fixes. You can use them to assign a +"compute"_compute.html you have defined to this fix which will be used +in its thermostatting or barostatting procedure, as described above. +If you do this, note that the kinetic energy derived from the compute +temperature should be consistent with the virial term computed using +all atoms for the pressure. LAMMPS will warn you if you choose to +compute temperature on a subset of atoms. + +NOTE: If both the {temp} and {press} keywords are used in a single +thermo_modify command (or in two separate commands), then the order in +which the keywords are specified is important. Note that a "pressure +compute"_compute_pressure.html defines its own temperature compute as +an argument when it is specified. The {temp} keyword will override +this (for the pressure compute being used by fix npt), but only if the +{temp} keyword comes after the {press} keyword. If the {temp} keyword +comes before the {press} keyword, then the new pressure compute +specified by the {press} keyword will be unaffected by the {temp} +setting. + +The "fix_modify"_fix_modify.html {energy} option is supported by these +fixes to add the energy change induced by Nose/Hoover thermostatting +and barostatting to the system's potential energy as part of +"thermodynamic output"_thermo_style.html. + +These fixes compute a global scalar and a global vector of quantities, +which can be accessed by various "output commands"_Howto_output.html. +The scalar value calculated by these fixes is "extensive"; the vector +values are "intensive". + +The scalar is the cumulative energy change due to the fix. + +The vector stores internal Nose/Hoover thermostat and barostat +variables. The number and meaning of the vector values depends on +which fix is used and the settings for keywords {tchain} and {pchain}, +which specify the number of Nose/Hoover chains for the thermostat and +barostat. If no thermostatting is done, then {tchain} is 0. If no +barostatting is done, then {pchain} is 0. In the following list, +"ndof" is 0, 1, 3, or 6, and is the number of degrees of freedom in +the barostat. Its value is 0 if no barostat is used, else its value +is 6 if any off-diagonal stress tensor component is barostatted, else +its value is 1 if {couple xyz} is used or {couple xy} for a 2d +simulation, otherwise its value is 3. + +The order of values in the global vector and their meaning is as +follows. The notation means there are tchain values for eta, followed +by tchain for eta_dot, followed by ndof for omega, etc: + +eta\[tchain\] = particle thermostat displacements (unitless) +eta_dot\[tchain\] = particle thermostat velocities (1/time units) +omega\[ndof\] = barostat displacements (unitless) +omega_dot\[ndof\] = barostat velocities (1/time units) +etap\[pchain\] = barostat thermostat displacements (unitless) +etap_dot\[pchain\] = barostat thermostat velocities (1/time units) +PE_eta\[tchain\] = potential energy of each particle thermostat displacement (energy units) +KE_eta_dot\[tchain\] = kinetic energy of each particle thermostat velocity (energy units) +PE_omega\[ndof\] = potential energy of each barostat displacement (energy units) +KE_omega_dot\[ndof\] = kinetic energy of each barostat velocity (energy units) +PE_etap\[pchain\] = potential energy of each barostat thermostat displacement (energy units) +KE_etap_dot\[pchain\] = kinetic energy of each barostat thermostat velocity (energy units) +PE_strain\[1\] = scalar strain energy (energy units) :ul + +These fixes can ramp their external temperature and pressure over +multiple runs, using the {start} and {stop} keywords of the +"run"_run.html command. See the "run"_run.html command for details of +how to do this. + +These fixes are not invoked during "energy +minimization"_minimize.html. + +:line + +[Restrictions:] + +{X}, {y}, {z} cannot be barostatted if the associated dimension is not +periodic. {Xy}, {xz}, and {yz} can only be barostatted if the +simulation domain is triclinic and the 2nd dimension in the keyword +({y} dimension in {xy}) is periodic. {Z}, {xz}, and {yz}, cannot be +barostatted for 2D simulations. The "create_box"_create_box.html, +"read data"_read_data.html, and "read_restart"_read_restart.html +commands specify whether the simulation box is orthogonal or +non-orthogonal (triclinic) and explain the meaning of the xy,xz,yz +tilt factors. + +For the {temp} keyword, the final Tstop cannot be 0.0 since it would +make the external T = 0.0 at some timestep during the simulation which +is not allowed in the Nose/Hoover formulation. + +The {scaleyz yes} and {scalexz yes} keyword/value pairs can not be used +for 2D simulations. {scaleyz yes}, {scalexz yes}, and {scalexy yes} options +can only be used if the 2nd dimension in the keyword is periodic, +and if the tilt factor is not coupled to the barostat via keywords +{tri}, {yz}, {xz}, and {xy}. + +Without the {cauchystat} keyword, the barostat algorithm +controls the Second-Piola Kirchhoff stress, which is a stress measure +referred to the undeformed (initial) simulation box. If the box +deforms substantially during the equilibration, the difference between +the set values and the final true (Cauchy) stresses can be +considerable. + +The {cauchystat} keyword modifies the barostat as per Miller et +al. (Miller)_"#nh-Miller" so that the Cauchy stress is controlled. +{alpha} is the non-dimensional parameter, typically set to 0.001 or +0.01 that determines how aggresively the algorithm drives the system +towards the set Cauchy stresses. Larger values of {alpha} will modify +the system more quickly, but can lead to instabilities. Smaller +values will lead to longer convergence time. Since {alpha} also +influences how much the stress fluctuations deviate from the +equilibrium fluctuations, it should be set as small as possible. + +A {continue} value of {yes} indicates that the fix is subsequent to a +previous run with the Cauchystat fix, and the intention is to continue +from the converged stress state at the end of the previous run. This +may be required, for example, when implementing a multi-step loading/unloading +sequence over several fixes. + +Setting {alpha} to zero is not permitted. To "turn off" the +Cauchystat control and thus restore the equilibrium stress +fluctuations, two subsequent fixes should be used. In the first, the +Cauchystat is used and the simulation box equilibrates to the correct +shape for the desired stresses. In the second, the {fix} statement is +identical except that the {cauchystat} keyword is removed (along with +related {alpha} and {continue} values). This restores the original +Parrinello-Rahman algorithm, but now with the correct simulation box +shape from the first fix. + +These fixes can be used with dynamic groups as defined by the +"group"_group.html command. Likewise they can be used with groups to +which atoms are added or deleted over time, e.g. a deposition +simulation. However, the conservation properties of the thermostat +and barostat are defined for systems with a static set of atoms. You +may observe odd behavior if the atoms in a group vary dramatically +over time or the atom count becomes very small. + +[Related commands:] + +"fix nve"_fix_nve.html, "fix_modify"_fix_modify.html, +"run_style"_run_style.html + +[Default:] + +The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = +ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, +cauchystat = no, +scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and +not coupled to barostat, otherwise no. + +:line + +:link(nh-Martyna) +[(Martyna)] Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994). + +:link(nh-Parrinello) +[(Parrinello)] Parrinello and Rahman, J Appl Phys, 52, 7182 (1981). + +:link(nh-Tuckerman) +[(Tuckerman)] Tuckerman, Alejandre, Lopez-Rendon, Jochim, and +Martyna, J Phys A: Math Gen, 39, 5629 (2006). + +:link(nh-Shinoda) +[(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004). + +:link(nh-Dullweber) +[(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, +5840 (1997). + +:link(nh-Miller) +[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, +144, 184107 (2016). From d0235dd018f763cba7a286ea403ef4644074ee3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Nov 2018 17:22:31 -0500 Subject: [PATCH 19/33] remove cauchystat changes from fix_nh.cpp/.h/.txt (again). delete misplaced example that came back from the dead, too. --- doc/src/fix_nh.txt | 41 - .../cauchystat/Mishin-Ni-Al-2009.eam.alloy | 70007 ---------------- examples/cauchystat/README | 10 - examples/cauchystat/lammps.in | 63 - src/fix_nh.cpp | 366 +- src/fix_nh.h | 29 - 6 files changed, 1 insertion(+), 70515 deletions(-) delete mode 100644 examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy delete mode 100644 examples/cauchystat/README delete mode 100644 examples/cauchystat/lammps.in diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 79e1aa93da..644ced4bdc 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -54,9 +54,6 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y {scaleyz} value = {yes} or {no} = scale yz with lz {scalexz} value = {yes} or {no} = scale xz with lz {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed - {cauchystat} cauchystat values = alpha continue - alpha = strength of Cauchystat control parameter - continue = {yes} or {no} = whether of not to continue from a previous run {fixedpoint} values = x y z x,y,z = perform barostat dilation/contraction around this point (distance units) {update} value = {dipole} or {dipole/dlm} @@ -609,39 +606,6 @@ can only be used if the 2nd dimension in the keyword is periodic, and if the tilt factor is not coupled to the barostat via keywords {tri}, {yz}, {xz}, and {xy}. -Without the {cauchystat} keyword, the barostat algorithm -controls the Second-Piola Kirchhoff stress, which is a stress measure -referred to the undeformed (initial) simulation box. If the box -deforms substantially during the equilibration, the difference between -the set values and the final true (Cauchy) stresses can be -considerable. - -The {cauchystat} keyword modifies the barostat as per Miller et -al. (Miller)_"#nh-Miller" so that the Cauchy stress is controlled. -{alpha} is the non-dimensional parameter, typically set to 0.001 or -0.01 that determines how aggresively the algorithm drives the system -towards the set Cauchy stresses. Larger values of {alpha} will modify -the system more quickly, but can lead to instabilities. Smaller -values will lead to longer convergence time. Since {alpha} also -influences how much the stress fluctuations deviate from the -equilibrium fluctuations, it should be set as small as possible. - -A {continue} value of {yes} indicates that the fix is subsequent to a -previous run with the Cauchystat fix, and the intention is to continue -from the converged stress state at the end of the previous run. This -may be required, for example, when implementing a multi-step loading/unloading -sequence over several fixes. - -Setting {alpha} to zero is not permitted. To "turn off" the -Cauchystat control and thus restore the equilibrium stress -fluctuations, two subsequent fixes should be used. In the first, the -Cauchystat is used and the simulation box equilibrates to the correct -shape for the desired stresses. In the second, the {fix} statement is -identical except that the {cauchystat} keyword is removed (along with -related {alpha} and {continue} values). This restores the original -Parrinello-Rahman algorithm, but now with the correct simulation box -shape from the first fix. - These fixes can be used with dynamic groups as defined by the "group"_group.html command. Likewise they can be used with groups to which atoms are added or deleted over time, e.g. a deposition @@ -659,7 +623,6 @@ over time or the atom count becomes very small. The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, -cauchystat = no, scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and not coupled to barostat, otherwise no. @@ -681,7 +644,3 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Dullweber) [(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). - -:link(nh-Miller) -[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, -144, 184107 (2016). diff --git a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy b/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy deleted file mode 100644 index a4608f5579..0000000000 --- a/examples/cauchystat/Mishin-Ni-Al-2009.eam.alloy +++ /dev/null @@ -1,70007 +0,0 @@ - G.P. Purja Pun and Y. Mishin, Phil. Mag., in press (2009). - LAMMPS setfl format. Conversion by C. A. Becker from Y. 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-9.0795206777E-0010 - -2.6892859495E-0010 - -3.3435472661E-0011 diff --git a/examples/cauchystat/README b/examples/cauchystat/README deleted file mode 100644 index fb6c63bff6..0000000000 --- a/examples/cauchystat/README +++ /dev/null @@ -1,10 +0,0 @@ -Run this example by executing: - -% lmp_serial < lammps.in - -Note that this example use an EAM potential, and therefore must be -run with a LAMMPS executable built with the MANYBODY package. - -The first cauchystat fix equilibrates the temperature at zero stress, -the second fix applies a shear stress. Output in avg.txt shows -convergence to correct values. diff --git a/examples/cauchystat/lammps.in b/examples/cauchystat/lammps.in deleted file mode 100644 index 218bef3308..0000000000 --- a/examples/cauchystat/lammps.in +++ /dev/null @@ -1,63 +0,0 @@ -units metal -atom_style atomic -atom_modify map array - -processors 1 1 1 - -# Box and atom positions: -boundary p p p - -# Defining lattice and creating simulation -# box with atoms inside -lattice fcc 4.05 -region simbox prism 0 5 0 5 0 5 0 0 0 units lattice -create_box 2 simbox -create_atoms 2 box - -# Atomic mass: -mass 1 58.69 -mass 2 26.98154 - -# Potential, Al fcc crystal -pair_style eam/alloy -pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al - - -thermo 100 -thermo_style custom step temp pxx pyy pzz pxy pxz pyz -compute cna all cna/atom 2.8 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no - -dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna - -timestep 0.002 - -variable px equal pxx -variable py equal pyy -variable pz equal pzz -variable sxy equal pxy -variable sxz equal pxz -variable syz equal pyz -variable t equal temp - -fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt - -variable lx equal lx -variable ly equal ly -variable lz equal ly -variable xy equal xy -variable xz equal xz -variable yz equal yz - -fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt - -velocity all create 1200 4928459 rot yes dist gaussian - -run 10000 - -unfix 1 - -fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes - -run 10000 diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 6ad38194f0..a1a562f2bb 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -59,6 +59,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + restart_global = 1; dynamic_group_allow = 1; time_integrate = 1; scalar_flag = 1; @@ -67,12 +68,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; extvector = 0; - // for CauchyStat - - usePK = 1; - restart_global = 1; - restart_stored = 0; - // default values pcouple = NONE; @@ -346,16 +341,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : dlm_flag = 1; } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; - } else if (strcmp(arg[iarg],"cauchystat") == 0) { - if (iarg+3 > narg) error->all(FLERR, - "Illegal fix npt cauchystat command:" - " wrong number of arguments"); - if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) - error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'"); - alpha = force->numeric(FLERR,arg[iarg+1]); - restartPK = !strcmp(arg[iarg+2],"yes"); - CauchyStat_init(); - iarg += 3; } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -2245,20 +2230,6 @@ void FixNH::compute_press_target() for (int i = 3; i < 6; i++) p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]); - // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, - // if CauchyStat enabled and pressure->vector computation has been initiated - - if ((usePK == 0) && (initRUN == 1)) CauchyStat(); - if (initRUN == 0) { - for (int i=0; i < 6; i++) { - h_old[i]=domain->h[i]; - } - } - - // when run is initialized tensor[] not available (pressure on cell wall) - - initRUN=1; - // if deviatoric, recompute sigma each time p_target changes if (deviatoric_flag) compute_sigma(); @@ -2410,338 +2381,3 @@ double FixNH::memory_usage() if (irregular) bytes += irregular->memory_usage(); return bytes; } - -/* ---------------------------------------------------------------------- - initialize Cauchystat -------------------------------------------------------------------------- */ - -void FixNH::CauchyStat_init() -{ - if (comm->me == 0) { - if (screen) { - fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); - if (restartPK==1) { - fprintf(screen," (this is a continuation fix)\n"); - } else { - fprintf(screen," (this is NOT a continuation fix)\n"); - } - } - if (logfile) { - fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); - if (restartPK==1) { - fprintf(logfile," this is a continuation run\n"); - } else { - fprintf(logfile," this is NOT a continuation run\n"); - } - } - } - - if (restartPK==1 && restart_stored==0) - error->all(FLERR,"Illegal cauchystat command. Continuation run" - " must follow a previously equilibrated Cauchystat run"); - - if (alpha<=0.0) - error->all(FLERR,"Illegal cauchystat command: " - " Alpha cannot be zero or negative."); - - initRUN = 0; - initPK = 1; - usePK = 0; - -#define H0(row,col) (H0[(row-1)][(col-1)]) -#define invH0(row,col) (invH0[(row-1)][(col-1)]) - - // initialize H0 to current box shape - - double *h = domain->h; - double *h_inv = domain->h_inv; - - H0(1,1)=h[0]; H0(1,2)=h[5]; H0(1,3)=h[4]; - H0(2,1)=0.0; H0(2,2)=h[1]; H0(2,3)=h[3]; - H0(3,1)=0.0; H0(3,2)=0.0; H0(3,3)=h[2]; - - invH0(1,1)=h_inv[0]; invH0(1,2)=h_inv[5]; invH0(1,3)=h_inv[4]; - invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; - invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; - - CSvol0 = abs(MathExtra::det3(H0)); //find reference volume - -#undef H0 -#undef invH0 -} - - - -/* ---------------------------------------------------------------------- - Cauchystat -------------------------------------------------------------------------- */ - -void FixNH::CauchyStat() -{ - double* h = domain->h; // shape matrix in Voigt notation - double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation - double H[3][3]; - double Hdot[3][3]; - -#define H(row,col) (H[(row-1)][(col-1)]) -#define Hdot(row,col) (Hdot[(row-1)][(col-1)]) -#define F(row,col) (F[(row-1)][(col-1)]) -#define Fi(row,col) (Fi[(row-1)][(col-1)]) -#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) -#define invH0(row,col) (invH0[(row-1)][(col-1)]) -#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) -#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) -#define setPK(row,col) (setPK[(row-1)][(col-1)]) -#define sigmahat(row,col) (sigmahat[(row-1)][(col-1)]) - - H(1,1)=h[0]; H(1,2)=0.0; H(1,3)=0.0; - H(2,1)=0.0; H(2,2)=h[1]; H(2,3)=0.0; - H(3,1)=0.0; H(3,2)=0.0; H(3,3)=h[2]; - - for (int i=0;i<6;i++) { - h_rate[i]=(h[i]-h_old[i])/update->dt; - h_old[i]=h[i]; - } - - Hdot(1,1)=h_rate[0]; Hdot(1,2)=0.0; Hdot(1,3)=0.0; - Hdot(2,1)=0.0; Hdot(2,2)=h_rate[1]; Hdot(2,3)=0.0; - Hdot(3,1)=0.0; Hdot(3,2)=0.0; Hdot(3,3)=h_rate[2]; - - if (domain->triclinic) { - H(1,2)=h[5]; H(1,3)=h[4]; H(2,3)=h[3]; - Hdot(1,2)=h_rate[5]; Hdot(1,3)=h_rate[4]; Hdot(2,3)=h_rate[3]; - } - - double F[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; - double Fi[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; - double Fdot[3][3]={{0.0,0.0,0.0},{0.0,0.0,0.0},{0.0,0.0,0.0}}; - double J,vol; - - MathExtra::times3(H,invH0,F); - MathExtra::times3(Hdot,invH0,Fdot); - MathExtra::invert3(F,Fi); - J = MathExtra::det3(F); - vol=CSvol0*J; - - double deltat; - deltat = update->dt; //increment of time step - - // Current pressure on the cell boundaries: - //tensor: 0 1 2 3 4 5 - // x y z xy xz yz - - double *tensor = pressure->vector; - - double cauchy[3][3]; - cauchy(1,1)=-tensor[0]; cauchy(1,2)=0.0; cauchy(1,3)=0.0; - cauchy(2,1)=0.0; cauchy(2,2)=-tensor[1]; cauchy(2,3)=0.0; - cauchy(3,1)=0.0; cauchy(3,2)=0.0; cauchy(3,3)=-tensor[2]; - - if (domain->triclinic) { - cauchy(1,2)=-tensor[3]; cauchy(1,3)=-tensor[4]; - cauchy(2,1)=-tensor[3]; cauchy(2,3)=-tensor[5]; - cauchy(3,1)=-tensor[4]; cauchy(3,2)=-tensor[5]; - } - - // target pressure on the cell boundaries: - // p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - double setcauchy[3][3]; - setcauchy(1,1)=-p_target[0]; setcauchy(1,2)=0.0; setcauchy(1,3)=0.0; - setcauchy(2,1)=0.0; setcauchy(2,2)=-p_target[1]; setcauchy(2,3)=0.0; - setcauchy(3,1)=0.0; setcauchy(3,2)=0.0; setcauchy(3,3)=-p_target[2]; - - if (domain->triclinic) { - setcauchy(1,2)=-p_target[5]; setcauchy(1,3)=-p_target[4]; - setcauchy(2,1)=-p_target[5]; setcauchy(2,3)=-p_target[3]; - setcauchy(3,1)=-p_target[4]; setcauchy(3,2)=-p_target[3]; - } - - //initialize: - if (initPK==1) { - if (restartPK==1) { - setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2]; - setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4]; - setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5]; - }else { - setPK(1,1)=cauchy(1,1); setPK(1,2)=cauchy(1,2); setPK(1,3)=cauchy(1,3); - setPK(2,1)=cauchy(2,1); setPK(2,2)=cauchy(2,2); setPK(2,3)=cauchy(2,3); - setPK(3,1)=cauchy(3,1); setPK(3,2)=cauchy(3,2); setPK(3,3)=cauchy(3,3); - } - initPK=0; - } - - CauchyStat_Step(Fi,Fdot,cauchy,setcauchy,setPK,vol,CSvol0,deltat,alpha); - - // use currentPK as new target: - // p_target: 0 1 2 3 4 5 - // x y z yz xz xy - - p_target[0]=-setPK(1,1); - p_target[1]=-setPK(2,2); - p_target[2]=-setPK(3,3); - if (pstyle == TRICLINIC) { - p_target[3]=-setPK(2,3); - p_target[4]=-setPK(1,3); - p_target[5]=-setPK(1,2); - } - - p_hydro = 0.0; - for (int i = 0; i < 3; i++) - if (p_flag[i]) { - p_hydro += p_target[i]; - } - p_hydro /= pdim; - - // save information for Cauchystat restart - - setPKinit[0] = setcauchy(1,1); - setPKinit[1] = setcauchy(1,2); - setPKinit[2] = setcauchy(1,3); - setPKinit[3] = setcauchy(2,2); - setPKinit[4] = setcauchy(2,3); - setPKinit[5] = setcauchy(3,3); - restart_stored=1; - -#undef H -#undef Hdot -#undef F -#undef Fi -#undef Fdot -#undef invH0 -#undef cauchy -#undef setcauchy -#undef setPK -#undef sigmahat - -} - -/* ---------------------------------------------------------------------- - CauchyStat_Step - - Inputs: - Fi(3,3) : inverse of the deformation gradient - Fdot(3,3) : time derivative of the deformation gradient (velocity) - cauchy(3,3) : current cauchy stress tensor - setcauchy(3,3) : target cauchy stress tensor - alpha : parameter =0.01 - setPK(3,3) : current PK stress tensor, at initialization (time=0) setPK=cauchy - volume : current volume of the periodic box - volume0 : initial volume of the periodic box - deltat : simulation step increment - alpha : parameter - - Outputs: - setPK(3,3) : PK stress tensor at the next time step - ------------------------------------------------------------------------- */ - -void FixNH::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], - double (&setPK)[3][3], double volume, - double volume0, double deltat, double alpha) -{ - - //macros to go from c to fortran style for arrays: -#define F(row,col) (F[(row-1)][(col-1)]) -#define Fi(row,col) (Fi[(row-1)][(col-1)]) -#define Fdot(row,col) (Fdot[(row-1)][(col-1)]) -#define cauchy(row,col) (cauchy[(row-1)][(col-1)]) -#define setcauchy(row,col) (setcauchy[(row-1)][(col-1)]) -#define setPK(row,col) (setPK[(row-1)][(col-1)]) -#define uv(row,col) (uv[(row-1)][(col-1)]) -#define deltastress(row) (deltastress[(row-1)]) -#define fdotvec(row) (fdotvec[(row-1)]) -#define dsdf(row,col) (dsdf[(row-1)][(col-1)]) -#define dsds(row,col) (dsds[(row-1)][(col-1)]) -#define deltaF(row) (deltaF[(row-1)]) -#define deltaPK(row) (deltaPK[(row-1)]) - - //initialize local variables: - int i,j,m,n; - - double deltastress[6],fdotvec[6]; - double dsdf[6][6]={0.0}; //zeroed, used in incremental form - double dsds[6][6]={0.0}; //zeroed, used in incremental form - double jac; - double deltaF[6]={0.0}; //zeroed, used in incremental form - double deltaPK[6]={0.0}; //zeroed, used in incremental form - - int uv[6][2]; - uv(1,1)=1; uv(1,2)=1; - uv(2,1)=2; uv(2,2)=2; - uv(3,1)=3; uv(3,2)=3; - uv(4,1)=2; uv(4,2)=3; - uv(5,1)=1; uv(5,2)=3; - uv(6,1)=1; uv(6,2)=2; - - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - deltastress(ii)=setcauchy(i,j)-cauchy(i,j); - if(ii>3) deltastress(ii)=deltastress(ii)*2.0; - fdotvec(ii)=Fdot(i,j)*deltat; - } - - for(int ii = 1;ii <= 6;ii++) { - i=uv(ii,1); - j=uv(ii,2); - for(int jj = 1;jj <= 6;jj++) { - m=uv(jj,1); - n=uv(jj,2); - dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); - for(int l = 1;l <= 3;l++) { - for(int k = 1;k <= 3;k++) { - dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)* - ( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); - } - } - } - } - - jac=volume/volume0; - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - dsds(ii,jj)=dsds(ii,jj)*jac/4.0; - dsdf(ii,jj)=dsdf(ii,jj)*jac; - } - } - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaF(ii)=deltaF(ii)+dsdf(ii,jj)*fdotvec(jj); - } - } - - for(int ii = 1;ii <= 6;ii++) { - for(int jj = 1;jj <= 6;jj++) { - deltaPK(ii)=deltaPK(ii)+alpha*dsds(ii,jj)*deltastress(jj); - } - deltaPK(ii)=deltaPK(ii)+alpha*deltaF(ii); - } - - setPK(1,1)=setPK(1,1)+deltaPK(1); - setPK(2,2)=setPK(2,2)+deltaPK(2); - setPK(3,3)=setPK(3,3)+deltaPK(3); - setPK(2,3)=setPK(2,3)+deltaPK(4); - setPK(3,2)=setPK(3,2)+deltaPK(4); - setPK(1,3)=setPK(1,3)+deltaPK(5); - setPK(3,1)=setPK(3,1)+deltaPK(5); - setPK(1,2)=setPK(1,2)+deltaPK(6); - setPK(2,1)=setPK(2,1)+deltaPK(6); - -#undef F -#undef Fi -#undef Fdot -#undef cauchy -#undef setcauchy -#undef setPK -#undef uv -#undef deltastress -#undef fdotvec -#undef dsdf -#undef dsds -#undef deltaF -#undef deltaPK - -} diff --git a/src/fix_nh.h b/src/fix_nh.h index 904271ec11..807ea2a71f 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -139,35 +139,6 @@ class FixNH : public Fix { double compute_strain_energy(); void compute_press_target(); void nh_omega_dot(); - - // Implementation of CauchyStat - double H0[3][3]; // shape matrix for the undeformed cell - double h_old[6]; // previous time step shape matrix for - // the undeformed cell - double invH0[3][3]; // inverse of H0; - double CSvol0; // volume of undeformed cell - double setPK[3][3]; // current set values of the PK stress - // (this is modified until the cauchy - // stress converges) - double setPKinit[6]; // initialization value of setPK for - // continuation runs - double alpha; // integration parameter for the cauchystat - int initPK; // 1 if setPK needs to be initialized either - // from cauchy or restart, else 0 - int usePK; // 0 if use CauchyStat else 1 - int restartPK; // Read PK stress from the previous run - int restart_stored; // values of PK stress from the previous step stored - int initRUN; // 0 if run not initialized - // (pressure->vector not computed yet), - // else 1 (pressure->vector available) - - void CauchyStat_init(); - void CauchyStat(); - void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], - double (&setPK)[3][3], double volume, double volume0, - double deltat, double alpha); - }; } From 4d06e11cfd343009962d95dfbcb0e42105a5c86a Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Thu, 29 Nov 2018 19:55:31 -0500 Subject: [PATCH 20/33] creating clean fix npt/cauchy package and docs --- doc/src/fix_nh.txt | 60 +++++++++++++++++++++++++++--- examples/USER/cauchy/in.cauchystat | 4 +- src/USER-CAUCHY/fix_cauchy.cpp | 46 ++++++----------------- src/USER-CAUCHY/fix_cauchy.h | 1 - 4 files changed, 68 insertions(+), 43 deletions(-) diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 644ced4bdc..e75927b96b 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -11,6 +11,7 @@ fix nvt/intel command :h3 fix nvt/kk command :h3 fix nvt/omp command :h3 fix npt command :h3 +fix npt/cauchy command :h3 fix npt/intel command :h3 fix npt/kk command :h3 fix npt/omp command :h3 @@ -25,7 +26,7 @@ fix ID group-ID style_name keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l style_name = {nvt} or {npt} or {nph} :l one or more keyword/value pairs may be appended :l -keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} +keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} or {alpha} or {continue} {temp} values = Tstart Tstop Tdamp Tstart,Tstop = external temperature at start/end of run Tdamp = temperature damping parameter (time units) @@ -58,7 +59,12 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y x,y,z = perform barostat dilation/contraction around this point (distance units) {update} value = {dipole} or {dipole/dlm} dipole = update dipole orientation (only for sphere variants) - dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) :pre + dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) + {alpha} value = alpha + alpha = strength of Cauchystat control parameter. This keyword is only recognized by npt/cauchy and requires the USER-CAUCHY package. + {continue} value = {yes} or {no} = continue Cauchystat run using previously converged parameters. This keyword is only recognized by npt/cauchy and requires the USER-CAUCHY package. + +:pre :ule [Examples:] @@ -102,9 +108,9 @@ integrators derived by Tuckerman et al in "(Tuckerman)"_#nh-Tuckerman. :line -The thermostat parameters for fix styles {nvt} and {npt} is specified +The thermostat parameters for fix styles {nvt} and {npt} are specified using the {temp} keyword. Other thermostat-related keywords are -{tchain}, {tloop} and {drag}, which are discussed below. +{tchain}, {tloop}, and {drag}, which are discussed below. The thermostat is applied to only the translational degrees of freedom for the particles. The translational degrees of freedom can also have @@ -136,7 +142,7 @@ they represent are varied together during a constant-pressure simulation. Other barostat-related keywords are {pchain}, {mtk}, {ploop}, -{nreset}, {drag}, and {dilate}, which are discussed below. +{nreset}, {drag}, {dilate}, {alpha} and {continue}, which are discussed below. Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z). Triclinic (non-orthogonal) simulation boxes have 6 adjustable @@ -286,6 +292,16 @@ length {dt}/{tloop}. This corresponds to using a first-order Suzuki-Yoshida scheme "(Tuckerman)"_#nh-Tuckerman. The keyword {ploop} does the same thing for the barostat thermostat. +:line + +By default, the barostat algorithm controls the Second-Piola Kirchhoff +stress, which is a stress measure referred to the undeformed (initial) +simulation box. If the box deforms substantially during the +equilibration, the difference between the set values and the final +true (Cauchy) stresses can be considerable. There are two ways to +deal with this: the {nreset} keyword and the {npt/cauchy} fix style +provided by the USER-CAUCHY package. + The keyword {nreset} controls how often the reference dimensions used to define the strain energy are reset. If this keyword is not used, or is given a value of zero, then the reference dimensions are set to @@ -296,6 +312,33 @@ specified values of the external stress tensor. A value of {nstep} means that every {nstep} timesteps, the reference dimensions are set to those of the current simulation domain. +Installing the USER-CAUCHY package enables the {npt/cauchy} fix, which +implements the Cauchystat as per Miller et al. (Miller)_"#nh-Miller" +to directly control the Cauchy stress. For this fix style, {alpha} is a +non-dimensional parameter, typically set to 0.001 or 0.01, that +determines how aggresively the algorithm drives the system towards the +set Cauchy stresses. Larger values of {alpha} will modify the system +more quickly, but can lead to instabilities. Smaller values will lead +to longer convergence time. Since {alpha} also influences how much +the stress fluctuations deviate from the equilibrium fluctuations, it +should be set as small as possible. + +Setting {alpha} to zero is not permitted. To "turn off" the +Cauchystat control and thus restore the equilibrium stress +fluctuations, two subsequent fixes should be used. In the first, the +{npt/cauchy} fix is used and the simulation box equilibrates to the correct +shape for the desired stresses. In the second, the regular {npt} fix is +used, and it will restore the original +Parrinello-Rahman algorithm, but now with the correct simulation box +shape determined in the first fix. + +A {continue} value of {yes} is used for the {npt/cauchy} fix to signal that +the fix is subsequent to a previous Cauchystat run, and +the intention is to continue from the converged stress state at the +end of the previous run. This may be required, for example, when +implementing a multi-step loading/unloading sequence over several +fixes. + The {scaleyz}, {scalexz}, and {scalexy} keywords control whether or not the corresponding tilt factors are scaled with the associated box dimensions when barostatting triclinic periodic cells. The default @@ -329,6 +372,8 @@ far. In all cases, the particle trajectories are unaffected by the chosen value, except for a time-dependent constant translation of positions. +:line + If the {update} keyword is used with the {dipole} value, then the orientation of the dipole moment of each particle is also updated during the time integration. This option should be used for models @@ -623,6 +668,7 @@ over time or the atom count becomes very small. The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, +alpha = 0.001, continue = no, scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and not coupled to barostat, otherwise no. @@ -644,3 +690,7 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Dullweber) [(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). + +:link(nh-Miller) +[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, +144, 184107 (2016). diff --git a/examples/USER/cauchy/in.cauchystat b/examples/USER/cauchy/in.cauchystat index 8a95f48f1a..6e656ca155 100644 --- a/examples/USER/cauchy/in.cauchystat +++ b/examples/USER/cauchy/in.cauchystat @@ -67,7 +67,7 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & xy -10000.0 -10000.0 0.1 & - couple none cauchystat 0.001 yes + couple none alpha 0.001 continue no info fixes @@ -78,6 +78,6 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & xy -10000.0 -10000.0 0.1 & - couple none + couple none alpha 0.001 continue yes info fixes run 10000 diff --git a/src/USER-CAUCHY/fix_cauchy.cpp b/src/USER-CAUCHY/fix_cauchy.cpp index d2cd6c3a59..4adfa3f6a8 100644 --- a/src/USER-CAUCHY/fix_cauchy.cpp +++ b/src/USER-CAUCHY/fix_cauchy.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: + Contributing authors: ------------------------------------------------------------------------- */ #include @@ -70,7 +70,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : // for CauchyStat - usePK = 1; + alpha=0.001; initRUN = 0; restartPK = 0; restart_global = 1; @@ -346,17 +346,15 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : dlm_flag = 1; } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; - } else if (strcmp(arg[iarg],"cauchystat") == 0) { - usePK = 0; - if (iarg+3 > narg) error->all(FLERR, - "Illegal fix npt cauchystat command:" - " wrong number of arguments"); - if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0) + } else if (strcmp(arg[iarg],"alpha") == 0) { + alpha = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"continue") == 0) { + if (strcmp(arg[iarg+1],"yes") != 0 && strcmp(arg[iarg+1],"no") != 0) error->all(FLERR,"Illegal cauchystat continue value. " "Must be 'yes' or 'no'"); - alpha = force->numeric(FLERR,arg[iarg+1]); - restartPK = !strcmp(arg[iarg+2],"yes"); - iarg += 3; + restartPK = !strcmp(arg[iarg+1],"yes"); + iarg += 2; } else if (strcmp(arg[iarg],"fixedpoint") == 0) { if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); @@ -596,8 +594,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : void FixCauchy::post_constructor() { - if (!usePK) CauchyStat_init(); - else CauchyStat_cleanup(); + CauchyStat_init(); } /* ---------------------------------------------------------------------- */ @@ -2258,7 +2255,7 @@ void FixCauchy::compute_press_target() // CauchyStat: call CauchyStat to modify p_target[i] and p_hydro, // if CauchyStat enabled and pressure->vector computation has been initiated - if ((usePK == 0) && (initRUN == 1)) CauchyStat(); + if (initRUN == 1) CauchyStat(); if (initRUN == 0) { for (int i=0; i < 6; i++) { h_old[i]=domain->h[i]; @@ -2501,27 +2498,6 @@ void FixCauchy::CauchyStat_init() #undef invH0 } -/* ---------------------------------------------------------------------- - cleanup when not using Cauchystat -------------------------------------------------------------------------- */ - -void FixCauchy::CauchyStat_cleanup() -{ - if (id_store) { - modify->delete_fix(id_store); - delete[] id_store; - } else { - int n = strlen(id) + 14; - id_store = new char[n]; - strcpy(id_store,id); - strcat(id_store,"_FIX_NH_STORE"); - modify->delete_fix(id_store); - delete[] id_store; - } - id_store = NULL; - restart_stored = -1; -} - /* ---------------------------------------------------------------------- Cauchystat ------------------------------------------------------------------------- */ diff --git a/src/USER-CAUCHY/fix_cauchy.h b/src/USER-CAUCHY/fix_cauchy.h index 5f255dd459..19dde97143 100644 --- a/src/USER-CAUCHY/fix_cauchy.h +++ b/src/USER-CAUCHY/fix_cauchy.h @@ -155,7 +155,6 @@ class FixCauchy : public Fix { double alpha; // integration parameter for the cauchystat int initPK; // 1 if setPK needs to be initialized either // from cauchy or restart, else 0 - int usePK; // 0 if use CauchyStat else 1 int restartPK; // Read PK stress from the previous run int restart_stored; // values of PK stress from the previous step stored int initRUN; // 0 if run not initialized From 01f47c445036e84184a6de6b98614786e95a2f60 Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Thu, 29 Nov 2018 20:06:36 -0500 Subject: [PATCH 21/33] fixed the input for the example --- examples/USER/cauchy/in.cauchystat | 15 +++------------ 1 file changed, 3 insertions(+), 12 deletions(-) diff --git a/examples/USER/cauchy/in.cauchystat b/examples/USER/cauchy/in.cauchystat index 6e656ca155..dda0cf90d2 100644 --- a/examples/USER/cauchy/in.cauchystat +++ b/examples/USER/cauchy/in.cauchystat @@ -29,7 +29,7 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & - couple none cauchystat 0.001 no + couple none alpha 0.001 continue no # dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna @@ -62,22 +62,13 @@ run 10000 info fixes -fix 1 all npt/cauchy temp 600.0 600.0 1.0 & - x 0.0 0.0 0.1 & - y 0.0 0.0 0.1 & - z 0.0 0.0 0.1 & - xy -10000.0 -10000.0 0.1 & - couple none alpha 0.001 continue no - -info fixes - -run 10000 - fix 1 all npt/cauchy temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & y 0.0 0.0 0.1 & z 0.0 0.0 0.1 & xy -10000.0 -10000.0 0.1 & couple none alpha 0.001 continue yes + info fixes + run 10000 From 7b64ed19be2d257032318d1752ca758120f6ed4c Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Fri, 30 Nov 2018 12:54:18 -0500 Subject: [PATCH 22/33] modified "package" related pages to point to USER-CAUCHY correctly --- doc/src/Packages_details.txt | 79 ++++++++++++++++++++++-------------- doc/src/Packages_user.txt | 1 + 2 files changed, 50 insertions(+), 30 deletions(-) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 6efcfd5f62..ebf886c7a6 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -68,6 +68,7 @@ as contained in the file name. "USER-ATC"_#PKG-USER-ATC, "USER-AWPMD"_#PKG-USER-AWPMD, "USER-BOCS"_#PKG-USER-BOCS, +"USER-CAUCHY"_#PKG-USER-CAUCHY, "USER-CGDNA"_#PKG-USER-CGDNA, "USER-CGSDK"_#PKG-USER-CGSDK, "USER-COLVARS"_#PKG-USER-COLVARS, @@ -203,7 +204,7 @@ available on your system. [Author:] Axel Kohlmeyer (Temple U). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -284,7 +285,7 @@ also the "KOKKOS"_#PKG-KOKKOS package, which has GPU-enabled styles. [Authors:] Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen (Northwestern U) while at ORNL. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -352,7 +353,7 @@ API which the "pair_style kim"_pair_kim.html command uses. He developed the pair style in collaboration with Valeriu Smirichinski (U Minnesota). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -398,7 +399,7 @@ which was developed by Carter Edwards, Christian Trott, and others at Sandia, and which is included in the LAMMPS distribution in lib/kokkos. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -546,7 +547,7 @@ and user interface. [Author:] Greg Wagner (Northwestern U) while at Sandia. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -679,7 +680,7 @@ system. library was developed by Jacob Wagner in Greg Voth's group at the University of Chicago. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -711,7 +712,7 @@ have styles optimized for CPU performance. [Authors:] James Fischer (High Performance Technologies), David Richie, and Vincent Natoli (Stone Ridge Technolgy). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -768,7 +769,7 @@ connections at hinge points. [Author:] Rudra Mukherjee (JPL) while at RPI. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -800,7 +801,7 @@ shared library available on your system, which needs to be a Python 2 version, 2.6 or later. Python 3 is not yet supported. See the lib/python/README for more details. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -848,7 +849,7 @@ as bonds are created and destroyed. [Author:] Aidan Thompson (Sandia). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1021,7 +1022,7 @@ system. library was written by Chris Rycroft (Harvard U) while at UC Berkeley and LBNL. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1048,7 +1049,7 @@ atomic information to continuum fields. [Authors:] Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1075,7 +1076,7 @@ model. [Author:] Ilya Valuev (JIHT, Russia). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1098,7 +1099,7 @@ This package provides "fix bocs"_fix_bocs.html, a modified version of "fix npt"_fix_nh.html which includes the pressure correction to the barostat as outlined in: -N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that +N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids," J. Chem. Phys. 143, 243148 (2015). @@ -1120,6 +1121,26 @@ Example inputs are in the examples/USER/bocs folder. :line +USER-CAUCHY package :link(PKG-USER-CAUCHY),h4 + +[Contents:] + +This package provides a modified version of +"fix npt"_fix_nh.html which directly controls the Cauchy (true) stress +instead of the second Piola-Kirchhoff stress, as presented in: + +R. E. Miller, E. B. Tadmor, J. S. Gibson, N. Bernstein, and F. Pavia, +“Molecular Dynamics at Constant Cauchy Stress,” J. Chem. Phys. 144, 184107 (2016). + +[Authors:] R. E. Miller (Carleton University), F. Pavia and S. Pattamatta + +[Supporting info:] + +Example input is in the examples/USER/cauchy folder. Usage instructions are part of +the "fix npt"_fix_nh.html description. + +:line + USER-CGDNA package :link(PKG-USER-CGDNA),h4 [Contents:] @@ -1183,7 +1204,7 @@ and Jerome Henin (LISM, CNRS, Marseille, France), originally for the NAMD MD code, but with portability in mind. Axel Kohlmeyer (Temple U) provided the interface to LAMMPS. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1363,7 +1384,7 @@ system. [Author:] Pierre de Buyl (KU Leuven) created both the package and the H5MD format. -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1401,7 +1422,7 @@ NOTE: the USER-INTEL package contains styles that require using the [Author:] Mike Brown (Intel). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1571,17 +1592,17 @@ USER-MOFFF package :link(PKG-USER-MOFFF),h4 [Contents:] Pair, angle and improper styles needed to employ the MOF-FF -force field by Schmid and coworkers with LAMMPS. +force field by Schmid and coworkers with LAMMPS. MOF-FF is a first principles derived force field with the primary aim -to simulate MOFs and related porous framework materials, using spherical +to simulate MOFs and related porous framework materials, using spherical Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B 2013, 250, 1128-1141. -For the usage of MOF-FF see the example in the example directory as +For the usage of MOF-FF see the example in the example directory as well as the "MOF+"_MOFplus website. :link(MOFplus,https://www.mofplus.org/content/show/MOF-FF) -[Author:] Hendrik Heenen (Technical U of Munich), +[Author:] Hendrik Heenen (Technical U of Munich), Rochus Schmid (Ruhr-University Bochum). [Supporting info:] @@ -1622,7 +1643,7 @@ at [Author:] Axel Kohlmeyer (Temple U). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1662,7 +1683,7 @@ tools: [Author:] Lars Pastewka (Karlsruhe Institute of Technology). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1706,7 +1727,7 @@ See src/MAKE/OPTIONS/Makefile.omp for an example. Once you have an appropriate Makefile.machine, you can install/un-install the package and build LAMMPS in the usual manner: -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1784,7 +1805,7 @@ without changes to LAMMPS itself. [Author:] Axel Kohlmeyer (Temple U). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1842,7 +1863,7 @@ on your system. [Author:] Albert Bartok (Cambridge University) -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -1936,7 +1957,7 @@ specified as surface geometries from *.STL files. [Author:] Georg Ganzenmuller (Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute, Germany). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -2062,7 +2083,7 @@ system. [Authors:] Richard Berger (JKU) and Daniel Queteschiner (DCS Computing). -[Install:] +[Install:] This package has "specific installation instructions"_Build_extras.html#gpu on the "Build @@ -2074,5 +2095,3 @@ src/USER-VTK: filenames -> commands src/USER-VTK/README lib/vtk/README "dump vtk"_dump_vtk.html :ul - - diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index 6e363b28f7..fec4dd654a 100644 --- a/doc/src/Packages_user.txt +++ b/doc/src/Packages_user.txt @@ -41,6 +41,7 @@ Package, Description, Doc page, Example, Library "USER-ATC"_Packages_details.html#PKG-USER-ATC, atom-to-continuum coupling, "fix atc"_fix_atc.html, USER/atc, int "USER-AWPMD"_Packages_details.html#PKG-USER-AWPMD, wave-packet MD, "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, int "USER-BOCS"_Packages_details.html#PKG-USER-BOCS, BOCS bottom up coarse graining, "fix bocs"_fix_bocs.html, USER/bocs, no +"USER-CAUCHY"_Packages_details.html#PKG-USER-CAUCHY, Cauchystat stress control, "fix npt/cauchy"_fix_nh.html, USER/cauchy, int "USER-CGDNA"_Packages_details.html#PKG-USER-CGDNA, coarse-grained DNA force fields, src/USER-CGDNA/README, USER/cgdna, no "USER-CGSDK"_Packages_details.html#PKG-USER-CGSDK, SDK coarse-graining model, "pair_style lj/sdk"_pair_sdk.html, USER/cgsdk, no "USER-COLVARS"_Packages_details.html#PKG-USER-COLVARS, collective variables library, "fix colvars"_fix_colvars.html, USER/colvars, int From 9811a85a9ae98f6483f64a8d31c676ccead724e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 13:09:53 -0500 Subject: [PATCH 23/33] reformat --- cmake/CMakeLists.txt | 9 ++++----- src/Makefile | 5 ++--- 2 files changed, 6 insertions(+), 8 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 3806b5bf0c..82ae887a64 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -169,11 +169,10 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MESSAGE MISC MOLECULE PERI REAX REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS USER-CAUCHY USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS - USER-DIFFRACTION - USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD - USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF - USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SMD USER-SMTBQ - USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB + USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SMD + USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) set(OTHER_PACKAGES CORESHELL QEQ) foreach(PKG ${DEFAULT_PACKAGES}) diff --git a/src/Makefile b/src/Makefile index 4e0e49b3f5..e3362984ba 100644 --- a/src/Makefile +++ b/src/Makefile @@ -59,9 +59,8 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ PACKUSER = user-atc user-awpmd user-bocs user-cauchy user-cgdna user-cgsdk \ user-colvars user-diffraction user-dpd user-drude user-eff \ - user-fep user-h5md \ - user-intel user-lb user-manifold user-meamc user-meso \ - user-mgpt user-misc user-mofff user-molfile \ + user-fep user-h5md user-intel user-lb user-manifold user-meamc \ + user-meso user-mgpt user-misc user-mofff user-molfile \ user-netcdf user-omp user-phonon user-ptm user-qmmm user-qtb \ user-quip user-reaxc user-scafacos user-smd user-smtbq \ user-sph user-tally user-uef user-vtk From 7cdd39b894dd6aeace657265d93c871914cbe23d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 13:10:26 -0500 Subject: [PATCH 24/33] remove references to fix npt/cauchy which has its own doc file now --- doc/src/fix_nh.txt | 54 +++------------------------------------------- 1 file changed, 3 insertions(+), 51 deletions(-) diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index e75927b96b..a5fd5ee828 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -11,7 +11,6 @@ fix nvt/intel command :h3 fix nvt/kk command :h3 fix nvt/omp command :h3 fix npt command :h3 -fix npt/cauchy command :h3 fix npt/intel command :h3 fix npt/kk command :h3 fix npt/omp command :h3 @@ -26,7 +25,7 @@ fix ID group-ID style_name keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l style_name = {nvt} or {npt} or {nph} :l one or more keyword/value pairs may be appended :l -keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} or {alpha} or {continue} +keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} {temp} values = Tstart Tstop Tdamp Tstart,Tstop = external temperature at start/end of run Tdamp = temperature damping parameter (time units) @@ -59,12 +58,7 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y x,y,z = perform barostat dilation/contraction around this point (distance units) {update} value = {dipole} or {dipole/dlm} dipole = update dipole orientation (only for sphere variants) - dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) - {alpha} value = alpha - alpha = strength of Cauchystat control parameter. This keyword is only recognized by npt/cauchy and requires the USER-CAUCHY package. - {continue} value = {yes} or {no} = continue Cauchystat run using previously converged parameters. This keyword is only recognized by npt/cauchy and requires the USER-CAUCHY package. - -:pre + dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) :pre :ule [Examples:] @@ -142,7 +136,7 @@ they represent are varied together during a constant-pressure simulation. Other barostat-related keywords are {pchain}, {mtk}, {ploop}, -{nreset}, {drag}, {dilate}, {alpha} and {continue}, which are discussed below. +{nreset}, {drag}, and {dilate}, which are discussed below. Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z). Triclinic (non-orthogonal) simulation boxes have 6 adjustable @@ -294,14 +288,6 @@ does the same thing for the barostat thermostat. :line -By default, the barostat algorithm controls the Second-Piola Kirchhoff -stress, which is a stress measure referred to the undeformed (initial) -simulation box. If the box deforms substantially during the -equilibration, the difference between the set values and the final -true (Cauchy) stresses can be considerable. There are two ways to -deal with this: the {nreset} keyword and the {npt/cauchy} fix style -provided by the USER-CAUCHY package. - The keyword {nreset} controls how often the reference dimensions used to define the strain energy are reset. If this keyword is not used, or is given a value of zero, then the reference dimensions are set to @@ -312,33 +298,6 @@ specified values of the external stress tensor. A value of {nstep} means that every {nstep} timesteps, the reference dimensions are set to those of the current simulation domain. -Installing the USER-CAUCHY package enables the {npt/cauchy} fix, which -implements the Cauchystat as per Miller et al. (Miller)_"#nh-Miller" -to directly control the Cauchy stress. For this fix style, {alpha} is a -non-dimensional parameter, typically set to 0.001 or 0.01, that -determines how aggresively the algorithm drives the system towards the -set Cauchy stresses. Larger values of {alpha} will modify the system -more quickly, but can lead to instabilities. Smaller values will lead -to longer convergence time. Since {alpha} also influences how much -the stress fluctuations deviate from the equilibrium fluctuations, it -should be set as small as possible. - -Setting {alpha} to zero is not permitted. To "turn off" the -Cauchystat control and thus restore the equilibrium stress -fluctuations, two subsequent fixes should be used. In the first, the -{npt/cauchy} fix is used and the simulation box equilibrates to the correct -shape for the desired stresses. In the second, the regular {npt} fix is -used, and it will restore the original -Parrinello-Rahman algorithm, but now with the correct simulation box -shape determined in the first fix. - -A {continue} value of {yes} is used for the {npt/cauchy} fix to signal that -the fix is subsequent to a previous Cauchystat run, and -the intention is to continue from the converged stress state at the -end of the previous run. This may be required, for example, when -implementing a multi-step loading/unloading sequence over several -fixes. - The {scaleyz}, {scalexz}, and {scalexy} keywords control whether or not the corresponding tilt factors are scaled with the associated box dimensions when barostatting triclinic periodic cells. The default @@ -372,8 +331,6 @@ far. In all cases, the particle trajectories are unaffected by the chosen value, except for a time-dependent constant translation of positions. -:line - If the {update} keyword is used with the {dipole} value, then the orientation of the dipole moment of each particle is also updated during the time integration. This option should be used for models @@ -668,7 +625,6 @@ over time or the atom count becomes very small. The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, -alpha = 0.001, continue = no, scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and not coupled to barostat, otherwise no. @@ -690,7 +646,3 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Dullweber) [(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). - -:link(nh-Miller) -[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, -144, 184107 (2016). From 755620acb7c14a0af1e538ed1c84c72e58a02c1a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 13:10:37 -0500 Subject: [PATCH 25/33] correct documentation link --- doc/src/Packages_details.txt | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index ebf886c7a6..56be74b392 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -1125,9 +1125,9 @@ USER-CAUCHY package :link(PKG-USER-CAUCHY),h4 [Contents:] -This package provides a modified version of -"fix npt"_fix_nh.html which directly controls the Cauchy (true) stress -instead of the second Piola-Kirchhoff stress, as presented in: +This package provides a modified version of "fix npt"_fix_nh.html +which directly controls the Cauchy (true) stress instead of the +second Piola-Kirchhoff stress, as presented in: R. E. Miller, E. B. Tadmor, J. S. Gibson, N. Bernstein, and F. Pavia, “Molecular Dynamics at Constant Cauchy Stress,” J. Chem. Phys. 144, 184107 (2016). @@ -1136,8 +1136,8 @@ R. E. Miller, E. B. Tadmor, J. S. Gibson, N. Bernstein, and F. Pavia, [Supporting info:] -Example input is in the examples/USER/cauchy folder. Usage instructions are part of -the "fix npt"_fix_nh.html description. +Example input is in the examples/USER/cauchy folder. Usage instructions are +in the "fix npt/cauchy"_fix_cauchy.html documentation. :line From ef4e061cb7e0548cdfa13adecad6513f978c7691 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 13:27:40 -0500 Subject: [PATCH 26/33] merge contents of fix_npt_cauchy files into fix_cauchy --- src/USER-CAUCHY/fix_cauchy.cpp | 284 +++++++++++++++++++-------------- src/USER-CAUCHY/fix_cauchy.h | 54 ++++--- 2 files changed, 193 insertions(+), 145 deletions(-) diff --git a/src/USER-CAUCHY/fix_cauchy.cpp b/src/USER-CAUCHY/fix_cauchy.cpp index 4adfa3f6a8..ea09a36f4b 100644 --- a/src/USER-CAUCHY/fix_cauchy.cpp +++ b/src/USER-CAUCHY/fix_cauchy.cpp @@ -18,7 +18,7 @@ #include #include #include -#include "fix_cauchy.h" +#include "fix_npt_cauchy.h" #include "math_extra.h" #include "atom.h" #include "force.h" @@ -51,14 +51,14 @@ enum{ISO,ANISO,TRICLINIC}; NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ -FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : +FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL), eta(NULL), eta_dot(NULL), eta_dotdot(NULL), eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), etap_mass(NULL), id_store(NULL),init_store(NULL) { - if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (narg < 4) error->all(FLERR,"Illegal fix npt/cauchy command"); dynamic_group_allow = 1; time_integrate = 1; @@ -132,7 +132,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"temp") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); tstat_flag = 1; t_start = force->numeric(FLERR,arg[iarg+1]); t_target = t_start; @@ -140,11 +140,11 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : t_period = force->numeric(FLERR,arg[iarg+3]); if (t_start <= 0.0 || t_stop <= 0.0) error->all(FLERR, - "Target temperature for fix nvt/npt/nph cannot be 0.0"); + "Target temperature for fix npt/cauchy cannot be 0.0"); iarg += 4; } else if (strcmp(arg[iarg],"iso") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); pcouple = XYZ; p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); @@ -157,7 +157,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : } iarg += 4; } else if (strcmp(arg[iarg],"aniso") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); pcouple = NONE; p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]); @@ -170,7 +170,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : } iarg += 4; } else if (strcmp(arg[iarg],"tri") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); pcouple = NONE; scalexy = scalexz = scaleyz = 0; p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]); @@ -193,7 +193,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : } iarg += 4; } else if (strcmp(arg[iarg],"x") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); p_start[0] = force->numeric(FLERR,arg[iarg+1]); p_stop[0] = force->numeric(FLERR,arg[iarg+2]); p_period[0] = force->numeric(FLERR,arg[iarg+3]); @@ -201,7 +201,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; iarg += 4; } else if (strcmp(arg[iarg],"y") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); p_start[1] = force->numeric(FLERR,arg[iarg+1]); p_stop[1] = force->numeric(FLERR,arg[iarg+2]); p_period[1] = force->numeric(FLERR,arg[iarg+3]); @@ -209,7 +209,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; iarg += 4; } else if (strcmp(arg[iarg],"z") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); p_start[2] = force->numeric(FLERR,arg[iarg+1]); p_stop[2] = force->numeric(FLERR,arg[iarg+2]); p_period[2] = force->numeric(FLERR,arg[iarg+3]); @@ -217,10 +217,10 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : deviatoric_flag = 1; iarg += 4; if (dimension == 2) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix npt/cauchy command for a 2d simulation"); } else if (strcmp(arg[iarg],"yz") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); p_start[3] = force->numeric(FLERR,arg[iarg+1]); p_stop[3] = force->numeric(FLERR,arg[iarg+2]); p_period[3] = force->numeric(FLERR,arg[iarg+3]); @@ -229,9 +229,9 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : scaleyz = 0; iarg += 4; if (dimension == 2) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix npt/cauchy command for a 2d simulation"); } else if (strcmp(arg[iarg],"xz") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); p_start[4] = force->numeric(FLERR,arg[iarg+1]); p_stop[4] = force->numeric(FLERR,arg[iarg+2]); p_period[4] = force->numeric(FLERR,arg[iarg+3]); @@ -240,9 +240,9 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : scalexz = 0; iarg += 4; if (dimension == 2) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix npt/cauchy command for a 2d simulation"); } else if (strcmp(arg[iarg],"xy") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); p_start[5] = force->numeric(FLERR,arg[iarg+1]); p_stop[5] = force->numeric(FLERR,arg[iarg+2]); p_period[5] = force->numeric(FLERR,arg[iarg+3]); @@ -252,22 +252,22 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : iarg += 4; } else if (strcmp(arg[iarg],"couple") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ; else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY; else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ; else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ; else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"drag") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); drag = force->numeric(FLERR,arg[iarg+1]); - if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (drag < 0.0) error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"dilate") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"all") == 0) allremap = 1; else { allremap = 0; @@ -277,74 +277,74 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : strcpy(id_dilate,arg[iarg+1]); int idilate = group->find(id_dilate); if (idilate == -1) - error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); + error->all(FLERR,"Fix npt/cauchy dilate group ID does not exist"); } iarg += 2; } else if (strcmp(arg[iarg],"tchain") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); mtchain = force->inumeric(FLERR,arg[iarg+1]); // used by FixNVTSllod to preserve non-default value mtchain_default_flag = 0; - if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (mtchain < 1) error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"pchain") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); mpchain = force->inumeric(FLERR,arg[iarg+1]); - if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (mpchain < 0) error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"mtk") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"yes") == 0) mtk_flag = 1; else if (strcmp(arg[iarg+1],"no") == 0) mtk_flag = 0; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"tloop") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); nc_tchain = force->inumeric(FLERR,arg[iarg+1]); - if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (nc_tchain < 0) error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"ploop") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); nc_pchain = force->inumeric(FLERR,arg[iarg+1]); - if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (nc_pchain < 0) error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"nreset") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); nreset_h0 = force->inumeric(FLERR,arg[iarg+1]); - if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (nreset_h0 < 0) error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"scalexy") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"yes") == 0) scalexy = 1; else if (strcmp(arg[iarg+1],"no") == 0) scalexy = 0; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"scalexz") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"yes") == 0) scalexz = 1; else if (strcmp(arg[iarg+1],"no") == 0) scalexz = 0; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"scaleyz") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"yes") == 0) scaleyz = 1; else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"flip") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"yes") == 0) flipflag = 1; else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0; - else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"update") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1; else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { dipole_flag = 1; dlm_flag = 1; - } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + } else error->all(FLERR,"Illegal fix npt/cauchy command"); iarg += 2; } else if (strcmp(arg[iarg],"alpha") == 0) { alpha = force->numeric(FLERR,arg[iarg+1]); @@ -356,7 +356,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : restartPK = !strcmp(arg[iarg+1],"yes"); iarg += 2; } else if (strcmp(arg[iarg],"fixedpoint") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]); fixedpoint[1] = force->numeric(FLERR,arg[iarg+2]); fixedpoint[2] = force->numeric(FLERR,arg[iarg+3]); @@ -376,95 +376,95 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"ext") == 0) { iarg += 2; - } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); + } else error->all(FLERR,"Illegal fix npt/cauchy command"); } // error checks if (dimension == 2 && (p_flag[2] || p_flag[3] || p_flag[4])) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix npt/cauchy command for a 2d simulation"); if (dimension == 2 && (pcouple == YZ || pcouple == XZ)) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix npt/cauchy command for a 2d simulation"); if (dimension == 2 && (scalexz == 1 || scaleyz == 1 )) - error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); + error->all(FLERR,"Invalid fix npt/cauchy command for a 2d simulation"); if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy command pressure settings"); if (pcouple == XYZ && dimension == 3 && p_flag[2] == 0) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy command pressure settings"); if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy command pressure settings"); if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy command pressure settings"); if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0)) - error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy command pressure settings"); // require periodicity in tensile dimension if (p_flag[0] && domain->xperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + error->all(FLERR,"Cannot use fix npt/cauchy on a non-periodic dimension"); if (p_flag[1] && domain->yperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + error->all(FLERR,"Cannot use fix npt/cauchy on a non-periodic dimension"); if (p_flag[2] && domain->zperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); + error->all(FLERR,"Cannot use fix npt/cauchy on a non-periodic dimension"); // require periodicity in 2nd dim of off-diagonal tilt component if (p_flag[3] && domain->zperiodic == 0) error->all(FLERR, - "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + "Cannot use fix npt/cauchy on a 2nd non-periodic dimension"); if (p_flag[4] && domain->zperiodic == 0) error->all(FLERR, - "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + "Cannot use fix npt/cauchy on a 2nd non-periodic dimension"); if (p_flag[5] && domain->yperiodic == 0) error->all(FLERR, - "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); + "Cannot use fix npt/cauchy on a 2nd non-periodic dimension"); if (scaleyz == 1 && domain->zperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph " + error->all(FLERR,"Cannot use fix npt/cauchy " "with yz scaling when z is non-periodic dimension"); if (scalexz == 1 && domain->zperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph " + error->all(FLERR,"Cannot use fix npt/cauchy " "with xz scaling when z is non-periodic dimension"); if (scalexy == 1 && domain->yperiodic == 0) - error->all(FLERR,"Cannot use fix nvt/npt/nph " + error->all(FLERR,"Cannot use fix npt/cauchy " "with xy scaling when y is non-periodic dimension"); if (p_flag[3] && scaleyz == 1) - error->all(FLERR,"Cannot use fix nvt/npt/nph with " + error->all(FLERR,"Cannot use fix npt/cauchy with " "both yz dynamics and yz scaling"); if (p_flag[4] && scalexz == 1) - error->all(FLERR,"Cannot use fix nvt/npt/nph with " + error->all(FLERR,"Cannot use fix npt/cauchy with " "both xz dynamics and xz scaling"); if (p_flag[5] && scalexy == 1) - error->all(FLERR,"Cannot use fix nvt/npt/nph with " + error->all(FLERR,"Cannot use fix npt/cauchy with " "both xy dynamics and xy scaling"); if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5])) error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " - "fix nvt/npt/nph with non-triclinic box"); + "fix npt/cauchy with non-triclinic box"); if (pcouple == XYZ && dimension == 3 && (p_start[0] != p_start[1] || p_start[0] != p_start[2] || p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] || p_period[0] != p_period[1] || p_period[0] != p_period[2])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy pressure settings"); if (pcouple == XYZ && dimension == 2 && (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] || p_period[0] != p_period[1])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy pressure settings"); if (pcouple == XY && (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] || p_period[0] != p_period[1])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy pressure settings"); if (pcouple == YZ && (p_start[1] != p_start[2] || p_stop[1] != p_stop[2] || p_period[1] != p_period[2])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy pressure settings"); if (pcouple == XZ && (p_start[0] != p_start[2] || p_stop[0] != p_stop[2] || p_period[0] != p_period[2])) - error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); + error->all(FLERR,"Invalid fix npt/cauchy pressure settings"); if (dipole_flag) { if (!atom->sphere_flag) @@ -480,7 +480,7 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : (p_flag[3] && p_period[3] <= 0.0) || (p_flag[4] && p_period[4] <= 0.0) || (p_flag[5] && p_period[5] <= 0.0)) - error->all(FLERR,"Fix nvt/npt/nph damping parameters must be > 0.0"); + error->all(FLERR,"Fix npt/cauchy damping parameters must be > 0.0"); // set pstat_flag and box change and restart_pbc variables @@ -588,18 +588,60 @@ FixCauchy::FixCauchy(LAMMPS *lmp, int narg, char **arg) : // values then assigned in init(), if necessary vol0 = t0 = 0.0; + + if (!tstat_flag) + error->all(FLERR,"Temperature control must be used with fix npt/cauchy"); + if (!pstat_flag) + error->all(FLERR,"Pressure control must be used with fix npt/cauchy"); + + // create a new compute temp style + // id = fix-ID + temp + // compute group = all since pressure is always global (group all) + // and thus its KE/temperature contribution should use group all + + int n = strlen(id) + 6; + id_temp = new char[n]; + strcpy(id_temp,id); + strcat(id_temp,"_temp"); + + char **newarg = new char*[3]; + newarg[0] = id_temp; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "temp"; + + modify->add_compute(3,newarg); + delete [] newarg; + tcomputeflag = 1; + + // create a new compute pressure style + // id = fix-ID + press, compute group = all + // pass id_temp as 4th arg to pressure constructor + + n = strlen(id) + 7; + id_press = new char[n]; + strcpy(id_press,id); + strcat(id_press,"_press"); + + newarg = new char*[4]; + newarg[0] = id_press; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; + newarg[3] = id_temp; + modify->add_compute(4,newarg); + delete [] newarg; + pcomputeflag = 1; } /* ---------------------------------------------------------------------- */ -void FixCauchy::post_constructor() +void FixNPTCauchy::post_constructor() { CauchyStat_init(); } /* ---------------------------------------------------------------------- */ -FixCauchy::~FixCauchy() +FixNPTCauchy::~FixNPTCauchy() { if (copymode) return; @@ -635,7 +677,7 @@ FixCauchy::~FixCauchy() /* ---------------------------------------------------------------------- */ -int FixCauchy::setmask() +int FixNPTCauchy::setmask() { int mask = 0; mask |= INITIAL_INTEGRATE; @@ -649,14 +691,14 @@ int FixCauchy::setmask() /* ---------------------------------------------------------------------- */ -void FixCauchy::init() +void FixNPTCauchy::init() { // recheck that dilate group has not been deleted if (allremap == 0) { int idilate = group->find(id_dilate); if (idilate == -1) - error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); + error->all(FLERR,"Fix npt/cauchy dilate group ID does not exist"); dilate_group_bit = group->bitmask[idilate]; } @@ -669,15 +711,15 @@ void FixCauchy::init() if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) || (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) || (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5])) - error->all(FLERR,"Cannot use fix npt and fix deform on " - "same component of stress tensor"); + error->all(FLERR,"Cannot use fix npt/cauchy and fix deform " + "on same component of stress tensor"); } // set temperature and pressure ptrs int icompute = modify->find_compute(id_temp); if (icompute < 0) - error->all(FLERR,"Temperature ID for fix nvt/npt does not exist"); + error->all(FLERR,"Temperature ID for fix npt/cauchy does not exist"); temperature = modify->compute[icompute]; if (temperature->tempbias) which = BIAS; @@ -686,7 +728,7 @@ void FixCauchy::init() if (pstat_flag) { icompute = modify->find_compute(id_press); if (icompute < 0) - error->all(FLERR,"Pressure ID for fix npt/nph does not exist"); + error->all(FLERR,"Pressure ID for fix npt/cauchy does not exist"); pressure = modify->compute[icompute]; } @@ -764,7 +806,7 @@ void FixCauchy::init() compute T,P before integrator starts ------------------------------------------------------------------------- */ -void FixCauchy::setup(int /*vflag*/) +void FixNPTCauchy::setup(int /*vflag*/) { // tdof needed by compute_temp_target() @@ -849,7 +891,7 @@ void FixCauchy::setup(int /*vflag*/) 1st half of Verlet update ------------------------------------------------------------------------- */ -void FixCauchy::initial_integrate(int /*vflag*/) +void FixNPTCauchy::initial_integrate(int /*vflag*/) { // update eta_press_dot @@ -905,7 +947,7 @@ void FixCauchy::initial_integrate(int /*vflag*/) 2nd half of Verlet update ------------------------------------------------------------------------- */ -void FixCauchy::final_integrate() +void FixNPTCauchy::final_integrate() { nve_v(); @@ -944,7 +986,7 @@ void FixCauchy::final_integrate() /* ---------------------------------------------------------------------- */ -void FixCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/) +void FixNPTCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/) { // set timesteps by level @@ -1013,7 +1055,7 @@ void FixCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/ /* ---------------------------------------------------------------------- */ -void FixCauchy::final_integrate_respa(int ilevel, int /*iloop*/) +void FixNPTCauchy::final_integrate_respa(int ilevel, int /*iloop*/) { // set timesteps by level @@ -1029,7 +1071,7 @@ void FixCauchy::final_integrate_respa(int ilevel, int /*iloop*/) /* ---------------------------------------------------------------------- */ -void FixCauchy::couple() +void FixNPTCauchy::couple() { double *tensor = pressure->vector; @@ -1077,7 +1119,7 @@ void FixCauchy::couple() if rigid bodies exist, scale rigid body centers-of-mass ------------------------------------------------------------------------- */ -void FixCauchy::remap() +void FixNPTCauchy::remap() { int i; double oldlo,oldhi; @@ -1233,7 +1275,7 @@ void FixCauchy::remap() domain->xz > TILTMAX*domain->xprd || domain->xy < -TILTMAX*domain->xprd || domain->xy > TILTMAX*domain->xprd) - error->all(FLERR,"Fix npt/nph has tilted box too far in one step - " + error->all(FLERR,"Fix npt/cauchy has tilted box too far in one step - " "periodic cell is too far from equilibrium state"); domain->set_global_box(); @@ -1257,7 +1299,7 @@ void FixCauchy::remap() pack entire state of Fix into one write ------------------------------------------------------------------------- */ -void FixCauchy::write_restart(FILE *fp) +void FixNPTCauchy::write_restart(FILE *fp) { int nsize = size_restart_global(); @@ -1279,7 +1321,7 @@ void FixCauchy::write_restart(FILE *fp) calculate the number of data to be packed ------------------------------------------------------------------------- */ -int FixCauchy::size_restart_global() +int FixNPTCauchy::size_restart_global() { int nsize = 2; if (tstat_flag) nsize += 1 + 2*mtchain; @@ -1295,7 +1337,7 @@ int FixCauchy::size_restart_global() pack restart data ------------------------------------------------------------------------- */ -int FixCauchy::pack_restart_data(double *list) +int FixNPTCauchy::pack_restart_data(double *list) { int n = 0; @@ -1350,7 +1392,7 @@ int FixCauchy::pack_restart_data(double *list) use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ -void FixCauchy::restart(char *buf) +void FixNPTCauchy::restart(char *buf) { int n = 0; double *list = (double *) buf; @@ -1401,7 +1443,7 @@ void FixCauchy::restart(char *buf) /* ---------------------------------------------------------------------- */ -int FixCauchy::modify_param(int narg, char **arg) +int FixNPTCauchy::modify_param(int narg, char **arg) { if (strcmp(arg[0],"temp") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); @@ -1462,7 +1504,7 @@ int FixCauchy::modify_param(int narg, char **arg) /* ---------------------------------------------------------------------- */ -double FixCauchy::compute_scalar() +double FixNPTCauchy::compute_scalar() { int i; double volume; @@ -1544,7 +1586,7 @@ double FixCauchy::compute_scalar() ndof = 1,3,6 degrees of freedom for pstyle = ISO,ANISO,TRI ------------------------------------------------------------------------- */ -double FixCauchy::compute_vector(int n) +double FixNPTCauchy::compute_vector(int n) { int ilen; @@ -1706,14 +1748,14 @@ double FixCauchy::compute_vector(int n) /* ---------------------------------------------------------------------- */ -void FixCauchy::reset_target(double t_new) +void FixNPTCauchy::reset_target(double t_new) { t_target = t_start = t_stop = t_new; } /* ---------------------------------------------------------------------- */ -void FixCauchy::reset_dt() +void FixNPTCauchy::reset_dt() { dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; @@ -1738,7 +1780,7 @@ void FixCauchy::reset_dt() extract thermostat properties ------------------------------------------------------------------------- */ -void *FixCauchy::extract(const char *str, int &dim) +void *FixNPTCauchy::extract(const char *str, int &dim) { dim=0; if (tstat_flag && strcmp(str,"t_target") == 0) { @@ -1773,7 +1815,7 @@ void *FixCauchy::extract(const char *str, int &dim) perform half-step update of chain thermostat variables ------------------------------------------------------------------------- */ -void FixCauchy::nhc_temp_integrate() +void FixNPTCauchy::nhc_temp_integrate() { int ich; double expfac; @@ -1844,7 +1886,7 @@ void FixCauchy::nhc_temp_integrate() scale barostat velocities ------------------------------------------------------------------------- */ -void FixCauchy::nhc_press_integrate() +void FixNPTCauchy::nhc_press_integrate() { int ich,i,pdof; double expfac,factor_etap,kecurrent; @@ -1956,7 +1998,7 @@ void FixCauchy::nhc_press_integrate() perform half-step barostat scaling of velocities -----------------------------------------------------------------------*/ -void FixCauchy::nh_v_press() +void FixNPTCauchy::nh_v_press() { double factor[3]; double **v = atom->v; @@ -2007,7 +2049,7 @@ void FixCauchy::nh_v_press() perform half-step update of velocities -----------------------------------------------------------------------*/ -void FixCauchy::nve_v() +void FixNPTCauchy::nve_v() { double dtfm; double **v = atom->v; @@ -2044,7 +2086,7 @@ void FixCauchy::nve_v() perform full-step update of positions -----------------------------------------------------------------------*/ -void FixCauchy::nve_x() +void FixNPTCauchy::nve_x() { double **x = atom->x; double **v = atom->v; @@ -2067,7 +2109,7 @@ void FixCauchy::nve_x() perform half-step thermostat scaling of velocities -----------------------------------------------------------------------*/ -void FixCauchy::nh_v_temp() +void FixNPTCauchy::nh_v_temp() { double **v = atom->v; int *mask = atom->mask; @@ -2100,7 +2142,7 @@ void FixCauchy::nh_v_temp() needed whenever p_target or h0_inv changes -----------------------------------------------------------------------*/ -void FixCauchy::compute_sigma() +void FixNPTCauchy::compute_sigma() { // if nreset_h0 > 0, reset vol0 and h0_inv // every nreset_h0 timesteps @@ -2158,7 +2200,7 @@ void FixCauchy::compute_sigma() compute strain energy -----------------------------------------------------------------------*/ -double FixCauchy::compute_strain_energy() +double FixNPTCauchy::compute_strain_energy() { // compute strain energy = 0.5*Tr(sigma*h*h^t) in energy units @@ -2186,7 +2228,7 @@ double FixCauchy::compute_strain_energy() compute deviatoric barostat force = h*sigma*h^t -----------------------------------------------------------------------*/ -void FixCauchy::compute_deviatoric() +void FixNPTCauchy::compute_deviatoric() { // generate upper-triangular part of h*sigma*h^t // units of fdev are are PV, e.g. atm*A^3 @@ -2222,7 +2264,7 @@ void FixCauchy::compute_deviatoric() compute target temperature and kinetic energy -----------------------------------------------------------------------*/ -void FixCauchy::compute_temp_target() +void FixNPTCauchy::compute_temp_target() { double delta = update->ntimestep - update->beginstep; if (delta != 0.0) delta /= update->endstep - update->beginstep; @@ -2235,7 +2277,7 @@ void FixCauchy::compute_temp_target() compute hydrostatic target pressure -----------------------------------------------------------------------*/ -void FixCauchy::compute_press_target() +void FixNPTCauchy::compute_press_target() { double delta = update->ntimestep - update->beginstep; if (delta != 0.0) delta /= update->endstep - update->beginstep; @@ -2275,7 +2317,7 @@ void FixCauchy::compute_press_target() update omega_dot, omega -----------------------------------------------------------------------*/ -void FixCauchy::nh_omega_dot() +void FixNPTCauchy::nh_omega_dot() { double f_omega,volume; @@ -2344,7 +2386,7 @@ void FixCauchy::nh_omega_dot() image flags to new values, making eqs in doc of Domain:image_flip incorrect ------------------------------------------------------------------------- */ -void FixCauchy::pre_exchange() +void FixNPTCauchy::pre_exchange() { double xprd = domain->xprd; double yprd = domain->yprd; @@ -2411,7 +2453,7 @@ void FixCauchy::pre_exchange() memory usage of Irregular ------------------------------------------------------------------------- */ -double FixCauchy::memory_usage() +double FixNPTCauchy::memory_usage() { double bytes = 0.0; if (irregular) bytes += irregular->memory_usage(); @@ -2422,7 +2464,7 @@ double FixCauchy::memory_usage() initialize Cauchystat ------------------------------------------------------------------------- */ -void FixCauchy::CauchyStat_init() +void FixNPTCauchy::CauchyStat_init() { if (comm->me == 0) { if (screen) { @@ -2452,11 +2494,11 @@ void FixCauchy::CauchyStat_init() restart_stored = modify->find_fix(id_store); if (restartPK==1 && restart_stored < 0) - error->all(FLERR,"Illegal cauchystat command. Continuation run" - " must follow a previously equilibrated Cauchystat run"); + error->all(FLERR,"Illegal npt/cauchy command. Continuation run" + " must follow a previously equilibrated npt/cauchy run"); if (alpha<=0.0) - error->all(FLERR,"Illegal cauchystat command: " + error->all(FLERR,"Illegal fix npt/cauchy command: " " Alpha cannot be zero or negative."); if (restart_stored < 0) { @@ -2502,7 +2544,7 @@ void FixCauchy::CauchyStat_init() Cauchystat ------------------------------------------------------------------------- */ -void FixCauchy::CauchyStat() +void FixNPTCauchy::CauchyStat() { double* h = domain->h; // shape matrix in Voigt notation double* h_rate = domain->h_rate; // rate of box size/shape change in Voigt notation @@ -2662,7 +2704,7 @@ void FixCauchy::CauchyStat() setPK(3,3) : PK stress tensor at the next time step ------------------------------------------------------------------------- */ -void FixCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], +void FixNPTCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha) diff --git a/src/USER-CAUCHY/fix_cauchy.h b/src/USER-CAUCHY/fix_cauchy.h index 19dde97143..ca85d90579 100644 --- a/src/USER-CAUCHY/fix_cauchy.h +++ b/src/USER-CAUCHY/fix_cauchy.h @@ -11,18 +11,24 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#ifndef LMP_FIX_CAUCHY_H -#define LMP_FIX_CAUCHY_H +#ifdef FIX_CLASS + +FixStyle(npt/cauchy,FixNPTCauchy) + +#else + +#ifndef LMP_FIX_NPT_CAUCHY_H +#define LMP_FIX_NPT_CAUCHY_H #include "fix.h" namespace LAMMPS_NS { -class FixCauchy : public Fix { +class FixNPTCauchy : public Fix { public: - FixCauchy(class LAMMPS *, int, char **); + FixNPTCauchy(class LAMMPS *, int, char **); virtual void post_constructor(); - virtual ~FixCauchy(); + virtual ~FixNPTCauchy(); int setmask(); virtual void init(); virtual void setup(int); @@ -183,64 +189,64 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Target temperature for fix nvt/npt/nph cannot be 0.0 +E: Target temperature for fix npt/cauchy cannot be 0.0 Self-explanatory. -E: Invalid fix nvt/npt/nph command for a 2d simulation +E: Invalid fix npt/cauchy command for a 2d simulation Cannot control z dimension in a 2d model. -E: Fix nvt/npt/nph dilate group ID does not exist +E: Fix npt/cauchy dilate group ID does not exist Self-explanatory. -E: Invalid fix nvt/npt/nph command pressure settings +E: Invalid fix npt/cauchy command pressure settings If multiple dimensions are coupled, those dimensions must be specified. -E: Cannot use fix nvt/npt/nph on a non-periodic dimension +E: Cannot use fix npt/cauchy on a non-periodic dimension When specifying a diagonal pressure component, the dimension must be periodic. -E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension +E: Cannot use fix npt/cauchy on a 2nd non-periodic dimension When specifying an off-diagonal pressure component, the 2nd of the two dimensions must be periodic. E.g. if the xy component is specified, then the y dimension must be periodic. -E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension +E: Cannot use fix npt/cauchy with yz scaling when z is non-periodic dimension The 2nd dimension in the barostatted tilt factor must be periodic. -E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension +E: Cannot use fix npt/cauchy with xz scaling when z is non-periodic dimension The 2nd dimension in the barostatted tilt factor must be periodic. -E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension +E: Cannot use fix npt/cauchy with xy scaling when y is non-periodic dimension The 2nd dimension in the barostatted tilt factor must be periodic. -E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling +E: Cannot use fix npt/cauchy with both yz dynamics and yz scaling Self-explanatory. -E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling +E: Cannot use fix npt/cauchy with both xz dynamics and xz scaling Self-explanatory. -E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling +E: Cannot use fix npt/cauchy with both xy dynamics and xy scaling Self-explanatory. -E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box +E: Can not specify Pxy/Pxz/Pyz in fix npt/cauchy with non-triclinic box Only triclinic boxes can be used with off-diagonal pressure components. See the region prism command for details. -E: Invalid fix nvt/npt/nph pressure settings +E: Invalid fix npt/cauchy pressure settings Settings for coupled dimensions must be the same. @@ -252,19 +258,19 @@ E: Using update dipole flag requires atom attribute mu Self-explanatory. -E: Fix nvt/npt/nph damping parameters must be > 0.0 +E: Fix npt/cauchy damping parameters must be > 0.0 Self-explanatory. -E: Cannot use fix npt and fix deform on same component of stress tensor +E: Cannot use fix npt/cauchy and fix deform on same component of stress tensor This would be changing the same box dimension twice. -E: Temperature ID for fix nvt/npt does not exist +E: Temperature ID for fix npt/cauchy does not exist Self-explanatory. -E: Pressure ID for fix npt/nph does not exist +E: Pressure ID for fix npt/cauchy does not exist Self-explanatory. @@ -272,7 +278,7 @@ E: Non-numeric pressure - simulation unstable UNDOCUMENTED -E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state +E: Fix npt/cauchy has tilted box too far in one step - periodic cell is too far from equilibrium state Self-explanatory. The change in the box tilt is too extreme on a short timescale. From b6d86e3c911de5dd10284dbe840ad171b5c87c41 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 13:45:22 -0500 Subject: [PATCH 27/33] merge fix sources and move into USER-MISC package. clean up docs --- .../{fix_cauchy.txt => fix_npt_cauchy.txt} | 166 ++++++------------ src/USER-CAUCHY/fix_npt_cauchy.cpp | 68 ------- src/USER-CAUCHY/fix_npt_cauchy.h | 48 ----- .../fix_npt_cauchy.cpp} | 0 .../fix_npt_cauchy.h} | 0 5 files changed, 52 insertions(+), 230 deletions(-) rename doc/src/{fix_cauchy.txt => fix_npt_cauchy.txt} (82%) delete mode 100644 src/USER-CAUCHY/fix_npt_cauchy.cpp delete mode 100644 src/USER-CAUCHY/fix_npt_cauchy.h rename src/{USER-CAUCHY/fix_cauchy.cpp => USER-MISC/fix_npt_cauchy.cpp} (100%) rename src/{USER-CAUCHY/fix_cauchy.h => USER-MISC/fix_npt_cauchy.h} (100%) diff --git a/doc/src/fix_cauchy.txt b/doc/src/fix_npt_cauchy.txt similarity index 82% rename from doc/src/fix_cauchy.txt rename to doc/src/fix_npt_cauchy.txt index 7a8fe2f149..c9f949116d 100644 --- a/doc/src/fix_cauchy.txt +++ b/doc/src/fix_npt_cauchy.txt @@ -49,9 +49,6 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y continue = {yes} or {no} = whether of not to continue from a previous run {fixedpoint} values = x y z x,y,z = perform barostat dilation/contraction around this point (distance units) - {update} value = {dipole} or {dipole/dlm} - dipole = update dipole orientation (only for sphere variants) - dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) :pre :ule [Examples:] @@ -60,17 +57,16 @@ fix 1 water npt/cauchy temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 [Description:] -These commands perform time integration on Nose-Hoover style +This command performs time integration on Nose-Hoover style non-Hamiltonian equations of motion which are designed to generate -positions and velocities sampled from the canonical (nvt), -isothermal-isobaric (npt), and isenthalpic (nph) ensembles. This -updates the position and velocity for atoms in the group each -timestep. +positions and velocities sampled from the isothermal-isobaric (npt) +ensembles. This updates the position and velocity for atoms in the +group each timestep and the box dimensions. The thermostatting and barostatting is achieved by adding some dynamic variables which are coupled to the particle velocities (thermostatting) and simulation domain dimensions (barostatting). In -addition to basic thermostatting and barostatting, these fixes can +addition to basic thermostatting and barostatting, this fix can also create a chain of thermostats coupled to the particle thermostat, and another chain of thermostats coupled to the barostat variables. The barostat can be coupled to the overall box volume, or @@ -83,18 +79,18 @@ particles will match the target values specified by Tstart/Tstop and Pstart/Pstop. The equations of motion used are those of Shinoda et al in -"(Shinoda)"_#nh-Shinoda, which combine the hydrostatic equations of -Martyna, Tobias and Klein in "(Martyna)"_#nh-Martyna with the strain +"(Shinoda)"_#nc-Shinoda, which combine the hydrostatic equations of +Martyna, Tobias and Klein in "(Martyna)"_#nc-Martyna with the strain energy proposed by Parrinello and Rahman in -"(Parrinello)"_#nh-Parrinello. The time integration schemes closely +"(Parrinello)"_#nc-Parrinello. The time integration schemes closely follow the time-reversible measure-preserving Verlet and rRESPA -integrators derived by Tuckerman et al in "(Tuckerman)"_#nh-Tuckerman. +integrators derived by Tuckerman et al in "(Tuckerman)"_#nc-Tuckerman. :line -The thermostat parameters for fix styles {nvt} and {npt} is specified -using the {temp} keyword. Other thermostat-related keywords are -{tchain}, {tloop} and {drag}, which are discussed below. +The thermostat parameters are specified using the {temp} keyword. +Other thermostat-related keywords are {tchain}, {tloop} and {drag}, +which are discussed below. The thermostat is applied to only the translational degrees of freedom for the particles. The translational degrees of freedom can also have @@ -117,13 +113,12 @@ most "units"_units.html settings. :line -The barostat parameters for fix styles {npt} and {nph} is specified -using one or more of the {iso}, {aniso}, {tri}, {x}, {y}, {z}, {xy}, -{xz}, {yz}, and {couple} keywords. These keywords give you the -ability to specify all 6 components of an external stress tensor, and -to couple various of these components together so that the dimensions -they represent are varied together during a constant-pressure -simulation. +The barostat parameters are specified using one or more of the {iso}, +{aniso}, {tri}, {x}, {y}, {z}, {xy}, {xz}, {yz}, and {couple} keywords. +These keywords give you the ability to specify all 6 components of an +external stress tensor, and to couple various of these components +together so that the dimensions they represent are varied together +during a constant-pressure simulation. Other barostat-related keywords are {pchain}, {mtk}, {ploop}, {nreset}, {drag}, and {dilate}, which are discussed below. @@ -263,7 +258,7 @@ barostat variables. The {mtk} keyword controls whether or not the correction terms due to Martyna, Tuckerman, and Klein are included in the equations of motion -"(Martyna)"_#nh-Martyna. Specifying {no} reproduces the original +"(Martyna)"_#nc-Martyna. Specifying {no} reproduces the original Hoover barostat, whose volume probability distribution function differs from the true NPT and NPH ensembles by a factor of 1/V. Hence using {yes} is more correct, but in many cases the difference is @@ -273,7 +268,7 @@ The keyword {tloop} can be used to improve the accuracy of integration scheme at little extra cost. The initial and final updates of the thermostat variables are broken up into {tloop} substeps, each of length {dt}/{tloop}. This corresponds to using a first-order -Suzuki-Yoshida scheme "(Tuckerman)"_#nh-Tuckerman. The keyword {ploop} +Suzuki-Yoshida scheme "(Tuckerman)"_#nc-Tuckerman. The keyword {ploop} does the same thing for the barostat thermostat. The keyword {nreset} controls how often the reference dimensions used @@ -319,20 +314,6 @@ far. In all cases, the particle trajectories are unaffected by the chosen value, except for a time-dependent constant translation of positions. -If the {update} keyword is used with the {dipole} value, then the -orientation of the dipole moment of each particle is also updated -during the time integration. This option should be used for models -where a dipole moment is assigned to finite-size particles, -e.g. spheroids via use of the "atom_style hybrid sphere -dipole"_atom_style.html command. - -The default dipole orientation integrator can be changed to the -Dullweber-Leimkuhler-McLachlan integration scheme -"(Dullweber)"_#nh-Dullweber when using {update} with the value -{dipole/dlm}. This integrator is symplectic and time-reversible, -giving better energy conservation and allows slightly longer timesteps -at only a small additional computational cost. - :line NOTE: Using a barostat coupled to tilt dimensions {xy}, {xz}, {yz} can @@ -367,11 +348,11 @@ if you tilt the system to extreme angles, the simulation will simply become inefficient due to the highly skewed simulation box. NOTE: Unlike the "fix temp/berendsen"_fix_temp_berendsen.html command -which performs thermostatting but NO time integration, these fixes -perform thermostatting/barostatting AND time integration. Thus you +which performs thermostatting but NO time integration, this fix +performs thermostatting/barostatting AND time integration. Thus you should not use any other time integration fix, such as "fix nve"_fix_nve.html on atoms to which this fix is applied. Likewise, -fix nvt and fix npt should not normally be used on atoms that also +fix npt/cauchy should not normally be used on atoms that also have their temperature controlled by another fix - e.g. by "fix langevin"_fix_nh.html or "fix temp/rescale"_fix_temp_rescale.html commands. @@ -383,24 +364,15 @@ barostatting. :line -These fixes compute a temperature and pressure each timestep. To do -this, the thermostat and barostat fixes create their own computes of -style "temp" and "pressure", as if one of these sets of commands had -been issued: +This fix compute a temperature and pressure each timestep. To do +this, the fix creates its own computes of style "temp" and "pressure", +as if one of these sets of commands had been issued: -For fix nvt: -compute fix-ID_temp group-ID temp - -For fix npt and fix nph: compute fix-ID_temp all temp compute fix-ID_press all pressure fix-ID_temp :pre -For fix nvt, the group for the new temperature compute is the same as -the fix group. For fix npt and fix nph, the group for both the new -temperature and pressure compute is "all" since pressure is computed -for the entire system. In the case of fix nph, the temperature -compute is not used for thermostatting, but just for a kinetic-energy -contribution to the pressure. See the "compute +The group for both the new temperature and pressure compute is "all" +since pressure is computed for the entire system. See the "compute temp"_compute_temp.html and "compute pressure"_compute_pressure.html commands for details. Note that the IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID + underscore + "press". @@ -415,7 +387,7 @@ temperature or pressure during thermodynamic output via the compute-ID. It also means that changing attributes of {thermo_temp} or {thermo_press} will have no effect on this fix. -Like other fixes that perform thermostatting, fix nvt and fix npt can +Like other fixes that perform thermostatting, fix npt/cauchy can be used with "compute commands"_compute.html that calculate a temperature after removing a "bias" from the atom velocities. E.g. removing the center-of-mass velocity from a group of atoms or @@ -432,8 +404,8 @@ thermal degrees of freedom, and the bias is added back in. :line -These fixes can be used with either the {verlet} or {respa} -"integrators"_run_style.html. When using one of the barostat fixes +This fix can be used with either the {verlet} or {respa} +"integrators"_run_style.html. When using this fix with {respa}, LAMMPS uses an integrator constructed according to the following factorization of the Liouville propagator (for two rRESPA levels): @@ -451,59 +423,26 @@ limiting factor for numerical stability. Both factorizations are time-reversible and can be shown to preserve the phase space measure of the underlying non-Hamiltonian equations of motion. -NOTE: This implementation has been shown to conserve linear momentum -up to machine precision under NVT dynamics. Under NPT dynamics, -for a system with zero initial total linear momentum, the total -momentum fluctuates close to zero. It may occasionally undergo brief -excursions to non-negligible values, before returning close to zero. -Over long simulations, this has the effect of causing the center-of-mass -to undergo a slow random walk. This can be mitigated by resetting -the momentum at infrequent intervals using the +NOTE: Under NPT dynamics, for a system with zero initial total linear +momentum, the total momentum fluctuates close to zero. It may occasionally +undergo brief excursions to non-negligible values, before returning close +to zero. Over long simulations, this has the effect of causing the +center-of-mass to undergo a slow random walk. This can be mitigated by +resetting the momentum at infrequent intervals using the "fix momentum"_fix_momentum.html command. :line -The fix npt and fix nph commands can be used with rigid bodies or -mixtures of rigid bodies and non-rigid particles (e.g. solvent). But -there are also "fix rigid/npt"_fix_rigid.html and "fix -rigid/nph"_fix_rigid.html commands, which are typically a more natural -choice. See the doc page for those commands for more discussion of -the various ways to do this. - -:line - -Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are -functionally the same as the corresponding style without the suffix. -They have been optimized to run faster, depending on your available -hardware, as discussed on the "Speed packages"_Speed_packages.html doc -page. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. - -These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the "Build -package"_Build_package.html doc page for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the "-suffix command-line -switch"_Run_options.html when you invoke LAMMPS, or you can use the -"suffix"_suffix.html command in your input script. - -See the "Speed packages"_Speed_packages.html doc page for more -instructions on how to use the accelerated styles effectively. - -:line - [Restart, fix_modify, output, run start/stop, minimize info:] -These fixes writes the state of all the thermostat and barostat +This fix writes the state of all the thermostat and barostat variables to "binary restart files"_restart.html. See the "read_restart"_read_restart.html command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. The "fix_modify"_fix_modify.html {temp} and {press} options are -supported by these fixes. You can use them to assign a +supported by this fix. You can use them to assign a "compute"_compute.html you have defined to this fix which will be used in its thermostatting or barostatting procedure, as described above. If you do this, note that the kinetic energy derived from the compute @@ -522,14 +461,14 @@ comes before the {press} keyword, then the new pressure compute specified by the {press} keyword will be unaffected by the {temp} setting. -The "fix_modify"_fix_modify.html {energy} option is supported by these -fixes to add the energy change induced by Nose/Hoover thermostatting +The "fix_modify"_fix_modify.html {energy} option is supported by this +fix to add the energy change induced by Nose/Hoover thermostatting and barostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -These fixes compute a global scalar and a global vector of quantities, +This fix computes a global scalar and a global vector of quantities, which can be accessed by various "output commands"_Howto_output.html. -The scalar value calculated by these fixes is "extensive"; the vector +The scalar value calculated by this fix is "extensive"; the vector values are "intensive". The scalar is the cumulative energy change due to the fix. @@ -564,18 +503,21 @@ PE_etap\[pchain\] = potential energy of each barostat thermostat displacement (e KE_etap_dot\[pchain\] = kinetic energy of each barostat thermostat velocity (energy units) PE_strain\[1\] = scalar strain energy (energy units) :ul -These fixes can ramp their external temperature and pressure over +This fix can ramp its external temperature and pressure over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the "run"_run.html command for details of how to do this. -These fixes are not invoked during "energy -minimization"_minimize.html. +This fix is not invoked during "energy minimization"_minimize.html. :line [Restrictions:] +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + {X}, {y}, {z} cannot be barostatted if the associated dimension is not periodic. {Xy}, {xz}, and {yz} can only be barostatted if the simulation domain is triclinic and the 2nd dimension in the keyword @@ -604,7 +546,7 @@ the set values and the final true (Cauchy) stresses can be considerable. The {cauchystat} keyword modifies the barostat as per Miller et -al. (Miller)_"#nh-Miller" so that the Cauchy stress is controlled. +al. (Miller)_"#nc-Miller" so that the Cauchy stress is controlled. {alpha} is the non-dimensional parameter, typically set to 0.001 or 0.01 that determines how aggresively the algorithm drives the system towards the set Cauchy stresses. Larger values of {alpha} will modify @@ -629,8 +571,8 @@ related {alpha} and {continue} values). This restores the original Parrinello-Rahman algorithm, but now with the correct simulation box shape from the first fix. -These fixes can be used with dynamic groups as defined by the -"group"_group.html command. Likewise they can be used with groups to +This fix can be used with dynamic groups as defined by the +"group"_group.html command. Likewise it can be used with groups to which atoms are added or deleted over time, e.g. a deposition simulation. However, the conservation properties of the thermostat and barostat are defined for systems with a static set of atoms. You @@ -665,10 +607,6 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006). :link(nh-Shinoda) [(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004). -:link(nh-Dullweber) -[(Dullweber)] Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, -5840 (1997). - :link(nh-Miller) [(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, 144, 184107 (2016). diff --git a/src/USER-CAUCHY/fix_npt_cauchy.cpp b/src/USER-CAUCHY/fix_npt_cauchy.cpp deleted file mode 100644 index 76e787befb..0000000000 --- a/src/USER-CAUCHY/fix_npt_cauchy.cpp +++ /dev/null @@ -1,68 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include "fix_npt_cauchy.h" -#include "modify.h" -#include "error.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -/* ---------------------------------------------------------------------- */ - -FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) : - FixCauchy(lmp, narg, arg) -{ - if (!tstat_flag) - error->all(FLERR,"Temperature control must be used with fix npt/cauchy"); - if (!pstat_flag) - error->all(FLERR,"Pressure control must be used with fix npt/cauchy"); - - // create a new compute temp style - // id = fix-ID + temp - // compute group = all since pressure is always global (group all) - // and thus its KE/temperature contribution should use group all - - int n = strlen(id) + 6; - id_temp = new char[n]; - strcpy(id_temp,id); - strcat(id_temp,"_temp"); - - char **newarg = new char*[3]; - newarg[0] = id_temp; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "temp"; - - modify->add_compute(3,newarg); - delete [] newarg; - tcomputeflag = 1; - - // create a new compute pressure style - // id = fix-ID + press, compute group = all - // pass id_temp as 4th arg to pressure constructor - - n = strlen(id) + 7; - id_press = new char[n]; - strcpy(id_press,id); - strcat(id_press,"_press"); - - newarg = new char*[4]; - newarg[0] = id_press; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "pressure"; - newarg[3] = id_temp; - modify->add_compute(4,newarg); - delete [] newarg; - pcomputeflag = 1; -} diff --git a/src/USER-CAUCHY/fix_npt_cauchy.h b/src/USER-CAUCHY/fix_npt_cauchy.h deleted file mode 100644 index fbf1f4afbd..0000000000 --- a/src/USER-CAUCHY/fix_npt_cauchy.h +++ /dev/null @@ -1,48 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(npt/cauchy,FixNPTCauchy) - -#else - -#ifndef LMP_FIX_NPT_CAUCHY_H -#define LMP_FIX_NPT_CAUCHY_H - -#include "fix_cauchy.h" - -namespace LAMMPS_NS { - -class FixNPTCauchy : public FixCauchy { - public: - FixNPTCauchy(class LAMMPS *, int, char **); - ~FixNPTCauchy() {} -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Temperature control must be used with fix npt - -Self-explanatory. - -E: Pressure control must be used with fix npt - -Self-explanatory. - -*/ diff --git a/src/USER-CAUCHY/fix_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp similarity index 100% rename from src/USER-CAUCHY/fix_cauchy.cpp rename to src/USER-MISC/fix_npt_cauchy.cpp diff --git a/src/USER-CAUCHY/fix_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h similarity index 100% rename from src/USER-CAUCHY/fix_cauchy.h rename to src/USER-MISC/fix_npt_cauchy.h From 2231feaf9b2695ff57ae6cde73c9c5358abd7229 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 13:55:39 -0500 Subject: [PATCH 28/33] some corrections to the documentation --- doc/src/fix_npt_cauchy.txt | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/doc/src/fix_npt_cauchy.txt b/doc/src/fix_npt_cauchy.txt index c9f949116d..29ba9d4b0e 100644 --- a/doc/src/fix_npt_cauchy.txt +++ b/doc/src/fix_npt_cauchy.txt @@ -15,7 +15,7 @@ fix ID group-ID style_name keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l style_name = {npt/cauchy} :l one or more keyword/value pairs may be appended :l -keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} +keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} :l {temp} values = Tstart Tstop Tdamp Tstart,Tstop = external temperature at start/end of run Tdamp = temperature damping parameter (time units) @@ -48,7 +48,7 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y alpha = strength of Cauchystat control parameter continue = {yes} or {no} = whether of not to continue from a previous run {fixedpoint} values = x y z - x,y,z = perform barostat dilation/contraction around this point (distance units) + x,y,z = perform barostat dilation/contraction around this point (distance units) :pre :ule [Examples:] @@ -594,19 +594,19 @@ not coupled to barostat, otherwise no. :line -:link(nh-Martyna) +:link(nc-Martyna) [(Martyna)] Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994). -:link(nh-Parrinello) +:link(nc-Parrinello) [(Parrinello)] Parrinello and Rahman, J Appl Phys, 52, 7182 (1981). -:link(nh-Tuckerman) +:link(nc-Tuckerman) [(Tuckerman)] Tuckerman, Alejandre, Lopez-Rendon, Jochim, and Martyna, J Phys A: Math Gen, 39, 5629 (2006). -:link(nh-Shinoda) +:link(nc-Shinoda) [(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004). -:link(nh-Miller) +:link(nc-Miller) [(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, 144, 184107 (2016). From 57f4b06db5f8b822cf7983cc22b27d41596a613b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 14:06:12 -0500 Subject: [PATCH 29/33] integrate RST version of npt/cauchy documentation --- doc/src/Commands_fix.rst | 1 + doc/src/fix.rst | 1 + doc/src/fix_npt_cauchy.rst | 679 +++++++++++++++++++++++++++++++++++++ 3 files changed, 681 insertions(+) create mode 100644 doc/src/fix_npt_cauchy.rst diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 9584cbf64f..0a6f6db343 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -115,6 +115,7 @@ OPT. * :doc:`npt (iko) ` * :doc:`npt/asphere (o) ` * :doc:`npt/body ` + * :doc:`npt/cauchy ` * :doc:`npt/eff ` * :doc:`npt/sphere (o) ` * :doc:`npt/uef ` diff --git a/doc/src/fix.rst b/doc/src/fix.rst index a9ec639b33..9a290f2e18 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -266,6 +266,7 @@ accelerated styles exist. * :doc:`npt ` - constant NPT time integration via Nose/Hoover * :doc:`npt/asphere ` - NPT for aspherical particles * :doc:`npt/body ` - NPT for body particles +* :doc:`npt/cauchy ` - NPT with Cauchy stress * :doc:`npt/eff ` - NPT for nuclei and electrons in the electron force field model * :doc:`npt/sphere ` - NPT for spherical particles * :doc:`npt/uef ` - NPT style time integration with diagonal flow diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst new file mode 100644 index 0000000000..8d57a45f7b --- /dev/null +++ b/doc/src/fix_npt_cauchy.rst @@ -0,0 +1,679 @@ +.. index:: fix npt/cauchy + +fix npt/cauchy command +====================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID style_name keyword value ... + +* ID, group-ID are documented in :doc:`fix ` command +* style\_name = *npt/cauchy* +* one or more keyword/value pairs may be appended +* keyword = *temp* or *iso* or *aniso* or *tri* or *x* or *y* or *z* or *xy* or *yz* or *xz* or *couple* or *tchain* or *pchain* or *mtk* or *tloop* or *ploop* or *nreset* or *drag* or *dilate* or *scalexy* or *scaleyz* or *scalexz* or *flip* or *fixedpoint* or *update* + + .. parsed-literal:: + + *temp* values = Tstart Tstop Tdamp + Tstart,Tstop = external temperature at start/end of run + Tdamp = temperature damping parameter (time units) + *iso* or *aniso* or *tri* values = Pstart Pstop Pdamp + Pstart,Pstop = scalar external pressure at start/end of run (pressure units) + Pdamp = pressure damping parameter (time units) + *x* or *y* or *z* or *xy* or *yz* or *xz* values = Pstart Pstop Pdamp + Pstart,Pstop = external stress tensor component at start/end of run (pressure units) + Pdamp = stress damping parameter (time units) + *couple* = *none* or *xyz* or *xy* or *yz* or *xz* + *tchain* value = N + N = length of thermostat chain (1 = single thermostat) + *pchain* values = N + N length of thermostat chain on barostat (0 = no thermostat) + *mtk* value = *yes* or *no* = add in MTK adjustment term or not + *tloop* value = M + M = number of sub-cycles to perform on thermostat + *ploop* value = M + M = number of sub-cycles to perform on barostat thermostat + *nreset* value = reset reference cell every this many timesteps + *drag* value = Df + Df = drag factor added to barostat/thermostat (0.0 = no drag) + *dilate* value = dilate-group-ID + dilate-group-ID = only dilate atoms in this group due to barostat volume changes + *scalexy* value = *yes* or *no* = scale xy with ly + *scaleyz* value = *yes* or *no* = scale yz with lz + *scalexz* value = *yes* or *no* = scale xz with lz + *flip* value = *yes* or *no* = allow or disallow box flips when it becomes highly skewed + *cauchystat* cauchystat values = alpha continue + alpha = strength of Cauchystat control parameter + continue = *yes* or *no* = whether of not to continue from a previous run + *fixedpoint* values = x y z + x,y,z = perform barostat dilation/contraction around this point (distance units) + + + +Examples +"""""""" + +fix 1 water npt/cauchy temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 + +Description +""""""""""" + +This command performs time integration on Nose-Hoover style +non-Hamiltonian equations of motion which are designed to generate +positions and velocities sampled from the isothermal-isobaric (npt) +ensembles. This updates the position and velocity for atoms in the +group each timestep and the box dimensions. + +The thermostatting and barostatting is achieved by adding some dynamic +variables which are coupled to the particle velocities +(thermostatting) and simulation domain dimensions (barostatting). In +addition to basic thermostatting and barostatting, this fix can +also create a chain of thermostats coupled to the particle thermostat, +and another chain of thermostats coupled to the barostat +variables. The barostat can be coupled to the overall box volume, or +to individual dimensions, including the *xy*\ , *xz* and *yz* tilt +dimensions. The external pressure of the barostat can be specified as +either a scalar pressure (isobaric ensemble) or as components of a +symmetric stress tensor (constant stress ensemble). When used +correctly, the time-averaged temperature and stress tensor of the +particles will match the target values specified by Tstart/Tstop and +Pstart/Pstop. + +The equations of motion used are those of Shinoda et al in +:ref:`(Shinoda) `, which combine the hydrostatic equations of +Martyna, Tobias and Klein in :ref:`(Martyna) ` with the strain +energy proposed by Parrinello and Rahman in +:ref:`(Parrinello) `. The time integration schemes closely +follow the time-reversible measure-preserving Verlet and rRESPA +integrators derived by Tuckerman et al in :ref:`(Tuckerman) `. + + +---------- + + +The thermostat parameters are specified using the *temp* keyword. +Other thermostat-related keywords are *tchain*\ , *tloop* and *drag*\ , +which are discussed below. + +The thermostat is applied to only the translational degrees of freedom +for the particles. The translational degrees of freedom can also have +a bias velocity removed before thermostatting takes place; see the +description below. The desired temperature at each timestep is a +ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* +parameter is specified in time units and determines how rapidly the +temperature is relaxed. For example, a value of 10.0 means to relax +the temperature in a timespan of (roughly) 10 time units (e.g. tau or +fmsec or psec - see the :doc:`units ` command). The atoms in the +fix group are the only ones whose velocities and positions are updated +by the velocity/position update portion of the integration. + +.. note:: + + A Nose-Hoover thermostat will not work well for arbitrary values + of *Tdamp*\ . If *Tdamp* is too small, the temperature can fluctuate + wildly; if it is too large, the temperature will take a very long time + to equilibrate. A good choice for many models is a *Tdamp* of around + 100 timesteps. Note that this is NOT the same as 100 time units for + most :doc:`units ` settings. + + +---------- + + +The barostat parameters are specified using one or more of the *iso*\ , +*aniso*\ , *tri*\ , *x*\ , *y*\ , *z*\ , *xy*\ , *xz*\ , *yz*\ , and *couple* keywords. +These keywords give you the ability to specify all 6 components of an +external stress tensor, and to couple various of these components +together so that the dimensions they represent are varied together +during a constant-pressure simulation. + +Other barostat-related keywords are *pchain*\ , *mtk*\ , *ploop*\ , +*nreset*\ , *drag*\ , and *dilate*\ , which are discussed below. + +Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z). +Triclinic (non-orthogonal) simulation boxes have 6 adjustable +dimensions (x,y,z,xy,xz,yz). The :doc:`create\_box `, :doc:`read data `, and :doc:`read\_restart ` commands +specify whether the simulation box is orthogonal or non-orthogonal +(triclinic) and explain the meaning of the xy,xz,yz tilt factors. + +The target pressures for each of the 6 components of the stress tensor +can be specified independently via the *x*\ , *y*\ , *z*\ , *xy*\ , *xz*\ , *yz* +keywords, which correspond to the 6 simulation box dimensions. For +each component, the external pressure or tensor component at each +timestep is a ramped value during the run from *Pstart* to *Pstop*\ . +If a target pressure is specified for a component, then the +corresponding box dimension will change during a simulation. For +example, if the *y* keyword is used, the y-box length will change. If +the *xy* keyword is used, the xy tilt factor will change. A box +dimension will not change if that component is not specified, although +you have the option to change that dimension via the :doc:`fix deform ` command. + +Note that in order to use the *xy*\ , *xz*\ , or *yz* keywords, the +simulation box must be triclinic, even if its initial tilt factors are +0.0. + +For all barostat keywords, the *Pdamp* parameter operates like the +*Tdamp* parameter, determining the time scale on which pressure is +relaxed. For example, a value of 10.0 means to relax the pressure in +a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see +the :doc:`units ` command). + +.. note:: + + A Nose-Hoover barostat will not work well for arbitrary values + of *Pdamp*\ . If *Pdamp* is too small, the pressure and volume can + fluctuate wildly; if it is too large, the pressure will take a very + long time to equilibrate. A good choice for many models is a *Pdamp* + of around 1000 timesteps. However, note that *Pdamp* is specified in + time units, and that timesteps are NOT the same as time units for most + :doc:`units ` settings. + +Regardless of what atoms are in the fix group (the only atoms which +are time integrated), a global pressure or stress tensor is computed +for all atoms. Similarly, when the size of the simulation box is +changed, all atoms are re-scaled to new positions, unless the keyword +*dilate* is specified with a *dilate-group-ID* for a group that +represents a subset of the atoms. This can be useful, for example, to +leave the coordinates of atoms in a solid substrate unchanged and +controlling the pressure of a surrounding fluid. This option should +be used with care, since it can be unphysical to dilate some atoms and +not others, because it can introduce large, instantaneous +displacements between a pair of atoms (one dilated, one not) that are +far from the dilation origin. Also note that for atoms not in the fix +group, a separate time integration fix like :doc:`fix nve ` or +:doc:`fix nvt ` can be used on them, independent of whether they +are dilated or not. + + +---------- + + +The *couple* keyword allows two or three of the diagonal components of +the pressure tensor to be "coupled" together. The value specified +with the keyword determines which are coupled. For example, *xz* +means the *Pxx* and *Pzz* components of the stress tensor are coupled. +*Xyz* means all 3 diagonal components are coupled. Coupling means two +things: the instantaneous stress will be computed as an average of the +corresponding diagonal components, and the coupled box dimensions will +be changed together in lockstep, meaning coupled dimensions will be +dilated or contracted by the same percentage every timestep. The +*Pstart*\ , *Pstop*\ , *Pdamp* parameters for any coupled dimensions must +be identical. *Couple xyz* can be used for a 2d simulation; the *z* +dimension is simply ignored. + + +---------- + + +The *iso*\ , *aniso*\ , and *tri* keywords are simply shortcuts that are +equivalent to specifying several other keywords together. + +The keyword *iso* means couple all 3 diagonal components together when +pressure is computed (hydrostatic pressure), and dilate/contract the +dimensions together. Using "iso Pstart Pstop Pdamp" is the same as +specifying these 4 keywords: + + +.. parsed-literal:: + + x Pstart Pstop Pdamp + y Pstart Pstop Pdamp + z Pstart Pstop Pdamp + couple xyz + +The keyword *aniso* means *x*\ , *y*\ , and *z* dimensions are controlled +independently using the *Pxx*\ , *Pyy*\ , and *Pzz* components of the +stress tensor as the driving forces, and the specified scalar external +pressure. Using "aniso Pstart Pstop Pdamp" is the same as specifying +these 4 keywords: + + +.. parsed-literal:: + + x Pstart Pstop Pdamp + y Pstart Pstop Pdamp + z Pstart Pstop Pdamp + couple none + +The keyword *tri* means *x*\ , *y*\ , *z*\ , *xy*\ , *xz*\ , and *yz* dimensions +are controlled independently using their individual stress components +as the driving forces, and the specified scalar pressure as the +external normal stress. Using "tri Pstart Pstop Pdamp" is the same as +specifying these 7 keywords: + + +.. parsed-literal:: + + x Pstart Pstop Pdamp + y Pstart Pstop Pdamp + z Pstart Pstop Pdamp + xy 0.0 0.0 Pdamp + yz 0.0 0.0 Pdamp + xz 0.0 0.0 Pdamp + couple none + + +---------- + + +In some cases (e.g. for solids) the pressure (volume) and/or +temperature of the system can oscillate undesirably when a Nose/Hoover +barostat and thermostat is applied. The optional *drag* keyword will +damp these oscillations, although it alters the Nose/Hoover equations. +A value of 0.0 (no drag) leaves the Nose/Hoover formalism unchanged. +A non-zero value adds a drag term; the larger the value specified, the +greater the damping effect. Performing a short run and monitoring the +pressure and temperature is the best way to determine if the drag term +is working. Typically a value between 0.2 to 2.0 is sufficient to +damp oscillations after a few periods. Note that use of the drag +keyword will interfere with energy conservation and will also change +the distribution of positions and velocities so that they do not +correspond to the nominal NVT, NPT, or NPH ensembles. + +An alternative way to control initial oscillations is to use chain +thermostats. The keyword *tchain* determines the number of thermostats +in the particle thermostat. A value of 1 corresponds to the original +Nose-Hoover thermostat. The keyword *pchain* specifies the number of +thermostats in the chain thermostatting the barostat degrees of +freedom. A value of 0 corresponds to no thermostatting of the +barostat variables. + +The *mtk* keyword controls whether or not the correction terms due to +Martyna, Tuckerman, and Klein are included in the equations of motion +:ref:`(Martyna) `. Specifying *no* reproduces the original +Hoover barostat, whose volume probability distribution function +differs from the true NPT and NPH ensembles by a factor of 1/V. Hence +using *yes* is more correct, but in many cases the difference is +negligible. + +The keyword *tloop* can be used to improve the accuracy of integration +scheme at little extra cost. The initial and final updates of the +thermostat variables are broken up into *tloop* substeps, each of +length *dt*\ /\ *tloop*\ . This corresponds to using a first-order +Suzuki-Yoshida scheme :ref:`(Tuckerman) `. The keyword *ploop* +does the same thing for the barostat thermostat. + +The keyword *nreset* controls how often the reference dimensions used +to define the strain energy are reset. If this keyword is not used, +or is given a value of zero, then the reference dimensions are set to +those of the initial simulation domain and are never changed. If the +simulation domain changes significantly during the simulation, then +the final average pressure tensor will differ significantly from the +specified values of the external stress tensor. A value of *nstep* +means that every *nstep* timesteps, the reference dimensions are set +to those of the current simulation domain. + +The *scaleyz*\ , *scalexz*\ , and *scalexy* keywords control whether or +not the corresponding tilt factors are scaled with the associated box +dimensions when barostatting triclinic periodic cells. The default +values *yes* will turn on scaling, which corresponds to adjusting the +linear dimensions of the cell while preserving its shape. Choosing +*no* ensures that the tilt factors are not scaled with the box +dimensions. See below for restrictions and default values in different +situations. In older versions of LAMMPS, scaling of tilt factors was +not performed. The old behavior can be recovered by setting all three +scale keywords to *no*\ . + +The *flip* keyword allows the tilt factors for a triclinic box to +exceed half the distance of the parallel box length, as discussed +below. If the *flip* value is set to *yes*\ , the bound is enforced by +flipping the box when it is exceeded. If the *flip* value is set to +*no*\ , the tilt will continue to change without flipping. Note that if +applied stress induces large deformations (e.g. in a liquid), this +means the box shape can tilt dramatically and LAMMPS will run less +efficiently, due to the large volume of communication needed to +acquire ghost atoms around a processor's irregular-shaped sub-domain. +For extreme values of tilt, LAMMPS may also lose atoms and generate an +error. + +The *fixedpoint* keyword specifies the fixed point for barostat volume +changes. By default, it is the center of the box. Whatever point is +chosen will not move during the simulation. For example, if the lower +periodic boundaries pass through (0,0,0), and this point is provided +to *fixedpoint*\ , then the lower periodic boundaries will remain at +(0,0,0), while the upper periodic boundaries will move twice as +far. In all cases, the particle trajectories are unaffected by the +chosen value, except for a time-dependent constant translation of +positions. + + +---------- + + +.. note:: + + Using a barostat coupled to tilt dimensions *xy*\ , *xz*\ , *yz* can + sometimes result in arbitrarily large values of the tilt dimensions, + i.e. a dramatically deformed simulation box. LAMMPS allows the tilt + factors to grow a small amount beyond the normal limit of half the box + length (0.6 times the box length), and then performs a box "flip" to + an equivalent periodic cell. See the discussion of the *flip* keyword + above, to allow this bound to be exceeded, if desired. + +The flip operation is described in more detail in the doc page for +:doc:`fix deform `. Both the barostat dynamics and the atom +trajectories are unaffected by this operation. However, if a tilt +factor is incremented by a large amount (1.5 times the box length) on +a single timestep, LAMMPS can not accomodate this event and will +terminate the simulation with an error. This error typically indicates +that there is something badly wrong with how the simulation was +constructed, such as specifying values of *Pstart* that are too far +from the current stress value, or specifying a timestep that is too +large. Triclinic barostatting should be used with care. This also is +true for other barostat styles, although they tend to be more +forgiving of insults. In particular, it is important to recognize that +equilibrium liquids can not support a shear stress and that +equilibrium solids can not support shear stresses that exceed the +yield stress. + +One exception to this rule is if the 1st dimension in the tilt factor +(x for xy) is non-periodic. In that case, the limits on the tilt +factor are not enforced, since flipping the box in that dimension does +not change the atom positions due to non-periodicity. In this mode, +if you tilt the system to extreme angles, the simulation will simply +become inefficient due to the highly skewed simulation box. + +.. note:: + + Unlike the :doc:`fix temp/berendsen ` command + which performs thermostatting but NO time integration, this fix + performs thermostatting/barostatting AND time integration. Thus you + should not use any other time integration fix, such as :doc:`fix nve ` on atoms to which this fix is applied. Likewise, + fix npt/cauchy should not normally be used on atoms that also + have their temperature controlled by another fix - e.g. by :doc:`fix langevin ` or :doc:`fix temp/rescale ` + commands. + +See the :doc:`Howto thermostat ` and :doc:`Howto barostat ` doc pages for a discussion of different +ways to compute temperature and perform thermostatting and +barostatting. + + +---------- + + +This fix compute a temperature and pressure each timestep. To do +this, the fix creates its own computes of style "temp" and "pressure", +as if one of these sets of commands had been issued: + + +.. parsed-literal:: + + compute fix-ID_temp all temp + compute fix-ID_press all pressure fix-ID_temp + +The group for both the new temperature and pressure compute is "all" +since pressure is computed for the entire system. See the :doc:`compute temp ` and :doc:`compute pressure ` +commands for details. Note that the IDs of the new computes are the +fix-ID + underscore + "temp" or fix\_ID + underscore + "press". + +Note that these are NOT the computes used by thermodynamic output (see +the :doc:`thermo\_style ` command) with ID = *thermo\_temp* +and *thermo\_press*. This means you can change the attributes of these +fix's temperature or pressure via the +:doc:`compute\_modify ` command. Or you can print this +temperature or pressure during thermodynamic output via the +:doc:`thermo\_style custom ` command using the appropriate +compute-ID. It also means that changing attributes of *thermo\_temp* +or *thermo\_press* will have no effect on this fix. + +Like other fixes that perform thermostatting, fix npt/cauchy can +be used with :doc:`compute commands ` that calculate a +temperature after removing a "bias" from the atom velocities. +E.g. removing the center-of-mass velocity from a group of atoms or +only calculating temperature on the x-component of velocity or only +calculating temperature for atoms in a geometric region. This is not +done by default, but only if the :doc:`fix\_modify ` command +is used to assign a temperature compute to this fix that includes such +a bias term. See the doc pages for individual :doc:`compute commands ` to determine which ones include a bias. In +this case, the thermostat works in the following manner: the current +temperature is calculated taking the bias into account, bias is +removed from each atom, thermostatting is performed on the remaining +thermal degrees of freedom, and the bias is added back in. + + +---------- + + +This fix can be used with either the *verlet* or *respa* +:doc:`integrators `. When using this fix +with *respa*\ , LAMMPS uses an integrator constructed +according to the following factorization of the Liouville propagator +(for two rRESPA levels): + +.. image:: Eqs/fix_nh1.jpg + :align: center + +This factorization differs somewhat from that of Tuckerman et al, in +that the barostat is only updated at the outermost rRESPA level, +whereas Tuckerman's factorization requires splitting the pressure into +pieces corresponding to the forces computed at each rRESPA level. In +theory, the latter method will exhibit better numerical stability. In +practice, because Pdamp is normally chosen to be a large multiple of +the outermost rRESPA timestep, the barostat dynamics are not the +limiting factor for numerical stability. Both factorizations are +time-reversible and can be shown to preserve the phase space measure +of the underlying non-Hamiltonian equations of motion. + +.. note:: + + Under NPT dynamics, for a system with zero initial total linear + momentum, the total momentum fluctuates close to zero. It may occasionally + undergo brief excursions to non-negligible values, before returning close + to zero. Over long simulations, this has the effect of causing the + center-of-mass to undergo a slow random walk. This can be mitigated by + resetting the momentum at infrequent intervals using the + :doc:`fix momentum ` command. + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +This fix writes the state of all the thermostat and barostat +variables to :doc:`binary restart files `. See the +:doc:`read\_restart ` command for info on how to re-specify +a fix in an input script that reads a restart file, so that the +operation of the fix continues in an uninterrupted fashion. + +The :doc:`fix\_modify ` *temp* and *press* options are +supported by this fix. You can use them to assign a +:doc:`compute ` you have defined to this fix which will be used +in its thermostatting or barostatting procedure, as described above. +If you do this, note that the kinetic energy derived from the compute +temperature should be consistent with the virial term computed using +all atoms for the pressure. LAMMPS will warn you if you choose to +compute temperature on a subset of atoms. + +.. note:: + + If both the *temp* and *press* keywords are used in a single + thermo\_modify command (or in two separate commands), then the order in + which the keywords are specified is important. Note that a :doc:`pressure compute ` defines its own temperature compute as + an argument when it is specified. The *temp* keyword will override + this (for the pressure compute being used by fix npt), but only if the + *temp* keyword comes after the *press* keyword. If the *temp* keyword + comes before the *press* keyword, then the new pressure compute + specified by the *press* keyword will be unaffected by the *temp* + setting. + +The :doc:`fix\_modify ` *energy* option is supported by this +fix to add the energy change induced by Nose/Hoover thermostatting +and barostatting to the system's potential energy as part of +:doc:`thermodynamic output `. + +This fix computes a global scalar and a global vector of quantities, +which can be accessed by various :doc:`output commands `. +The scalar value calculated by this fix is "extensive"; the vector +values are "intensive". + +The scalar is the cumulative energy change due to the fix. + +The vector stores internal Nose/Hoover thermostat and barostat +variables. The number and meaning of the vector values depends on +which fix is used and the settings for keywords *tchain* and *pchain*\ , +which specify the number of Nose/Hoover chains for the thermostat and +barostat. If no thermostatting is done, then *tchain* is 0. If no +barostatting is done, then *pchain* is 0. In the following list, +"ndof" is 0, 1, 3, or 6, and is the number of degrees of freedom in +the barostat. Its value is 0 if no barostat is used, else its value +is 6 if any off-diagonal stress tensor component is barostatted, else +its value is 1 if *couple xyz* is used or *couple xy* for a 2d +simulation, otherwise its value is 3. + +The order of values in the global vector and their meaning is as +follows. The notation means there are tchain values for eta, followed +by tchain for eta\_dot, followed by ndof for omega, etc: + +* eta[tchain] = particle thermostat displacements (unitless) +* eta\_dot[tchain] = particle thermostat velocities (1/time units) +* omega[ndof] = barostat displacements (unitless) +* omega\_dot[ndof] = barostat velocities (1/time units) +* etap[pchain] = barostat thermostat displacements (unitless) +* etap\_dot[pchain] = barostat thermostat velocities (1/time units) +* PE\_eta[tchain] = potential energy of each particle thermostat displacement (energy units) +* KE\_eta\_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units) +* PE\_omega[ndof] = potential energy of each barostat displacement (energy units) +* KE\_omega\_dot[ndof] = kinetic energy of each barostat velocity (energy units) +* PE\_etap[pchain] = potential energy of each barostat thermostat displacement (energy units) +* KE\_etap\_dot[pchain] = kinetic energy of each barostat thermostat velocity (energy units) +* PE\_strain[1] = scalar strain energy (energy units) + +This fix can ramp its external temperature and pressure over +multiple runs, using the *start* and *stop* keywords of the +:doc:`run ` command. See the :doc:`run ` command for details of +how to do this. + +This fix is not invoked during :doc:`energy minimization `. + + +---------- + + +Restrictions +"""""""""""" + + +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +*X*\ , *y*\ , *z* cannot be barostatted if the associated dimension is not +periodic. *Xy*\ , *xz*\ , and *yz* can only be barostatted if the +simulation domain is triclinic and the 2nd dimension in the keyword +(\ *y* dimension in *xy*\ ) is periodic. *Z*\ , *xz*\ , and *yz*\ , cannot be +barostatted for 2D simulations. The :doc:`create\_box `, +:doc:`read data `, and :doc:`read\_restart ` +commands specify whether the simulation box is orthogonal or +non-orthogonal (triclinic) and explain the meaning of the xy,xz,yz +tilt factors. + +For the *temp* keyword, the final Tstop cannot be 0.0 since it would +make the external T = 0.0 at some timestep during the simulation which +is not allowed in the Nose/Hoover formulation. + +The *scaleyz yes* and *scalexz yes* keyword/value pairs can not be used +for 2D simulations. *scaleyz yes*\ , *scalexz yes*\ , and *scalexy yes* options +can only be used if the 2nd dimension in the keyword is periodic, +and if the tilt factor is not coupled to the barostat via keywords +*tri*\ , *yz*\ , *xz*\ , and *xy*\ . + +Without the *cauchystat* keyword, the barostat algorithm +controls the Second-Piola Kirchhoff stress, which is a stress measure +referred to the undeformed (initial) simulation box. If the box +deforms substantially during the equilibration, the difference between +the set values and the final true (Cauchy) stresses can be +considerable. + +The *cauchystat* keyword modifies the barostat as per Miller et +al. (Miller)\_"#nc-Miller" so that the Cauchy stress is controlled. +*alpha* is the non-dimensional parameter, typically set to 0.001 or +0.01 that determines how aggresively the algorithm drives the system +towards the set Cauchy stresses. Larger values of *alpha* will modify +the system more quickly, but can lead to instabilities. Smaller +values will lead to longer convergence time. Since *alpha* also +influences how much the stress fluctuations deviate from the +equilibrium fluctuations, it should be set as small as possible. + +A *continue* value of *yes* indicates that the fix is subsequent to a +previous run with the Cauchystat fix, and the intention is to continue +from the converged stress state at the end of the previous run. This +may be required, for example, when implementing a multi-step loading/unloading +sequence over several fixes. + +Setting *alpha* to zero is not permitted. To "turn off" the +Cauchystat control and thus restore the equilibrium stress +fluctuations, two subsequent fixes should be used. In the first, the +Cauchystat is used and the simulation box equilibrates to the correct +shape for the desired stresses. In the second, the *fix* statement is +identical except that the *cauchystat* keyword is removed (along with +related *alpha* and *continue* values). This restores the original +Parrinello-Rahman algorithm, but now with the correct simulation box +shape from the first fix. + +This fix can be used with dynamic groups as defined by the +:doc:`group ` command. Likewise it can be used with groups to +which atoms are added or deleted over time, e.g. a deposition +simulation. However, the conservation properties of the thermostat +and barostat are defined for systems with a static set of atoms. You +may observe odd behavior if the atoms in a group vary dramatically +over time or the atom count becomes very small. + +Related commands +"""""""""""""""" + +:doc:`fix nve `, :doc:`fix\_modify `, +:doc:`run\_style ` + +Default +""""""" + +The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = +ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, +cauchystat = no, +scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and +not coupled to barostat, otherwise no. + + +---------- + + +.. _nc-Martyna: + + + +**(Martyna)** Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994). + +.. _nc-Parrinello: + + + +**(Parrinello)** Parrinello and Rahman, J Appl Phys, 52, 7182 (1981). + +.. _nc-Tuckerman: + + + +**(Tuckerman)** Tuckerman, Alejandre, Lopez-Rendon, Jochim, and +Martyna, J Phys A: Math Gen, 39, 5629 (2006). + +.. _nc-Shinoda: + + + +**(Shinoda)** Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004). + +.. _nc-Miller: + + + +**(Miller)** Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, +144, 184107 (2016). + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html From 0d6ec02d5acffefb18dc39990cc1377d2d64b64f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 14:31:05 -0500 Subject: [PATCH 30/33] small corrections and more cleanup --- doc/src/Commands_fix.rst | 1 - src/USER-MISC/README | 1 + src/USER-MISC/fix_npt_cauchy.cpp | 15 +++++++++++---- src/USER-MISC/fix_npt_cauchy.h | 1 + 4 files changed, 13 insertions(+), 5 deletions(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 0a6f6db343..9629093fde 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -238,4 +238,3 @@ OPT. * :doc:`wall/region ` * :doc:`wall/region/ees ` * :doc:`wall/srd ` - * diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 18b8cfb58d..99187c0d9f 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -57,6 +57,7 @@ fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16 fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009 fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014 +fix npt/cauchy, R. E. Miller (Carleton University), F. Pavia and S. Pattamatta, 12 Jan 2020 fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310 fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014 fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017 diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index ea09a36f4b..41d76f0bfc 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -2729,11 +2729,18 @@ void FixNPTCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], int i,j,m,n; double deltastress[6],fdotvec[6]; - double dsdf[6][6]={0.0}; //zeroed, used in incremental form - double dsds[6][6]={0.0}; //zeroed, used in incremental form + double dsdf[6][6]; + double dsds[6][6]; double jac; - double deltaF[6]={0.0}; //zeroed, used in incremental form - double deltaPK[6]={0.0}; //zeroed, used in incremental form + double deltaF[6]; + double deltaPK[6]; + + // zero arrays + for (i = 0; i < 6; ++i) { + deltaF[i] = deltaPK[i] = deltastress[i] = fdotvec[i] = 0.0; + for (j = 0; j < 6; ++j) + dsdf[i][j] = dsds[i][j] = 0.0; + } int uv[6][2]; uv(1,1)=1; uv(1,2)=1; diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index ca85d90579..052a5686ad 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -179,6 +179,7 @@ class FixNPTCauchy : public Fix { } +#endif #endif /* ERROR/WARNING messages: From ebdc4b1ce312b3a4218112ef3cf8de9a521934b4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 14:46:55 -0500 Subject: [PATCH 31/33] rework npt/cauchy example to use bundled potential, run shorter and move to proper folder --- .../USER/cauchy/Mishin-Ni-Al-2009.eam.alloy | 70007 ---------------- .../cauchy/log.10Oct2018.cauchystat.g++.4 | 423 - examples/USER/misc/cauchy/NiAlH_jea.eam.alloy | 1 + examples/USER/{ => misc}/cauchy/README | 0 examples/USER/{ => misc}/cauchy/in.cauchystat | 12 +- .../misc/cauchy/log.9Jan2020.cauchystat.g++.1 | 172 + 6 files changed, 176 insertions(+), 70439 deletions(-) delete mode 100644 examples/USER/cauchy/Mishin-Ni-Al-2009.eam.alloy delete mode 100644 examples/USER/cauchy/log.10Oct2018.cauchystat.g++.4 create mode 120000 examples/USER/misc/cauchy/NiAlH_jea.eam.alloy rename examples/USER/{ => misc}/cauchy/README (100%) rename examples/USER/{ => misc}/cauchy/in.cauchystat (93%) create mode 100644 examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1 diff --git a/examples/USER/cauchy/Mishin-Ni-Al-2009.eam.alloy b/examples/USER/cauchy/Mishin-Ni-Al-2009.eam.alloy deleted file mode 100644 index 92c06fd794..0000000000 --- a/examples/USER/cauchy/Mishin-Ni-Al-2009.eam.alloy +++ /dev/null @@ -1,70007 +0,0 @@ - G.P. Purja Pun and Y. Mishin, Phil. Mag., in press (2009). - LAMMPS setfl format. Conversion by C. A. Becker from Y. Mishin files. - 13 Aug 2009. http://www.ctcms.nist.gov/potentials - 2 Ni Al -10000 0.5013228884000001E-03 10000 0.6287210000000001E-03 0.6287210000000000E+01 - 28 0.5871000000E+02 0.3520000000E+01 fcc - -2.2546436667E-0002 - -3.9517100033E-0002 - -5.5218483024E-0002 - -6.9748646092E-0002 - -8.3205649690E-0002 - -9.5687071211E-0002 - -1.0728855581E-0001 - -1.1810768086E-0001 - -1.2825168498E-0001 - -1.3783132935E-0001 - -1.4696180428E-0001 - -1.5574426829E-0001 - -1.6421932328E-0001 - -1.7241225154E-0001 - -1.8034761338E-0001 - -1.8804961815E-0001 - -1.9554179349E-0001 - -2.0284611159E-0001 - -2.0997900487E-0001 - -2.1695479964E-0001 - -2.2378493785E-0001 - -2.3047983335E-0001 - -2.3704867186E-0001 - -2.4350010967E-0001 - -2.4984191363E-0001 - -2.5608131864E-0001 - -2.6222432233E-0001 - -2.6827647491E-0001 - -2.7424277333E-0001 - -2.8012796566E-0001 - -2.8593635665E-0001 - -2.9167200423E-0001 - -2.9733842233E-0001 - -3.0293893346E-0001 - -3.0847663943E-0001 - -3.1395450539E-0001 - -3.1937516974E-0001 - 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-9.0795206777E-0010 - -2.6892859495E-0010 - -3.3435472661E-0011 diff --git a/examples/USER/cauchy/log.10Oct2018.cauchystat.g++.4 b/examples/USER/cauchy/log.10Oct2018.cauchystat.g++.4 deleted file mode 100644 index b14a92fcc2..0000000000 --- a/examples/USER/cauchy/log.10Oct2018.cauchystat.g++.4 +++ /dev/null @@ -1,423 +0,0 @@ -LAMMPS (10 Oct 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.05 4.05 4.05 -Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0) - 1 by 2 by 2 MPI processor grid -Created 500 atoms - Time spent = 0.000171185 secs -Using the Cauchystat with alpha=0.001000 - this is NOT a continuation run -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.28721 - ghost atom cutoff = 8.28721 - binsize = 4.1436, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard - (2) compute cna/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.042 | 4.042 | 4.042 Mbytes -Step Temp Pxx Pyy Pzz Pxy Pxz Pyz - 0 1200 9910.0291 9727.8106 10230.548 -95.522112 -392.08609 281.55978 - 100 576.13878 5720.9686 5245.4513 7385.2198 -553.03498 -526.70419 -41.9098 - 200 590.53107 12893.798 12845.582 15227.377 -715.67791 -52.604714 829.44275 - 300 577.07017 3571.858 7294.5969 7811.2815 -1826.54 178.80735 727.77688 - 400 596.08415 1147.9508 3646.3708 2153.7823 329.80378 -664.26426 -645.85299 - 500 602.20518 9043.9412 7366.1896 6591.2625 814.42268 489.43501 -264.07425 - 600 602.69896 11320.806 7476.257 7482.674 -455.18702 -1344.9387 -1384.9054 - 700 587.7357 2240.4428 4937.6474 5539.3547 569.93827 1269.0727 988.47464 - 800 588.8299 -1489.6524 2751.723 -651.73268 -529.16056 374.50893 20.881243 - 900 619.6484 3938.2649 2880.4482 4935.8563 -1707.1719 412.33025 -49.011648 - 1000 567.4014 5513.807 7410.0443 8316.2298 501.7442 -522.32362 -723.65236 - 1100 595.93917 9083.0717 3844.8693 6800.8722 -1169.9673 460.21817 -171.75571 - 1200 617.16171 1181.0915 3051.3076 -437.48641 212.53825 -208.05152 -538.15123 - 1300 613.95576 -133.20921 -1028.2642 -3114.1901 495.94849 1172.475 -1205.6591 - 1400 632.64444 2468.0323 -261.42534 3985.2697 -130.06254 -746.71971 986.55748 - 1500 628.3337 5218.2051 7622.065 7736.7924 147.46789 83.248917 1779.7363 - 1600 605.71114 3213.5989 4737.2435 3177.8399 -204.4364 -1109.4013 -250.49512 - 1700 660.2477 1244.556 -832.1714 5409.0444 -80.439906 666.11745 -919.17291 - 1800 621.20352 -1573.5561 -51.39074 -2038.9436 2231.1568 -595.16622 -1156.5974 - 1900 626.88276 -2210.8734 -1473.8422 -3654.8854 -1150.0207 627.03816 1026.3085 - 2000 613.36527 1591.5022 1165.2617 3028.1233 248.68038 115.80722 307.59017 - 2100 585.86238 3638.296 5073.129 5502.9039 270.01577 -331.98557 946.29762 - 2200 632.405 2529.4405 2681.1488 4871.1746 -356.5929 772.56657 -976.45736 - 2300 604.62644 -1216.9384 -1375.7157 3538.3338 605.69011 1711.6345 541.78125 - 2400 624.73759 -2296.2465 -3186.4886 -926.49016 56.799238 -838.7075 480.03305 - 2500 622.39938 247.64018 744.54994 -1175.5935 1356.993 1033.0062 200.9077 - 2600 590.00151 5926.0895 -604.30146 -3048.573 190.30144 641.6277 -265.10296 - 2700 597.48606 899.61631 2395.3374 -292.78181 369.72344 -546.00001 164.3526 - 2800 608.95613 -3574.1924 1768.9894 5911.3472 992.52202 -536.42973 401.72749 - 2900 574.97928 1663.6368 -1440.0171 1479.8573 479.09428 -362.93927 -1133.0555 - 3000 596.4829 2271.0762 -3558.4456 1083.353 -625.91402 520.90334 -45.624054 - 3100 585.66851 -495.95595 1573.7649 555.5827 112.02374 -33.749083 1430.5774 - 3200 602.92375 -233.44494 2859.7976 -1087.6392 -70.47506 -661.5696 -840.87397 - 3300 595.50352 3532.8145 -2067.097 -968.86326 -208.45184 77.487635 604.24093 - 3400 610.65628 1535.242 -194.78834 -231.56799 -118.16903 178.01233 8.326281 - 3500 602.87393 604.93834 498.78692 -3402.9026 468.46121 1498.0019 -364.95438 - 3600 591.66284 -2002.0076 -2582.511 629.25412 537.82422 1242.2373 465.12276 - 3700 616.47583 -3384.6613 -443.14397 1924.4602 -574.1275 223.07348 -643.08754 - 3800 609.25924 2822.8442 -3401.0616 966.90887 1407.5991 204.29164 -763.9005 - 3900 576.36958 2491.1802 -217.16877 2402.8188 2061.1717 1466.679 802.88613 - 4000 614.86903 1413.5131 4712.7882 256.68444 1045.3441 -757.86164 615.35249 - 4100 596.40259 1479.0419 969.87297 -1625.975 395.11673 508.10636 150.82292 - 4200 634.60961 1844.0586 -6437.32 -121.69159 696.35828 604.57215 -705.62367 - 4300 606.18021 -895.20648 -3502.5307 -819.13995 109.66319 500.28949 -805.12968 - 4400 593.59151 -1128.0014 1614.6665 -6963.9335 -511.4043 -73.591691 -619.9937 - 4500 582.60969 1345.1398 1426.127 2927.6167 1909.6521 1013.0693 264.7524 - 4600 613.45006 2817.0768 424.17476 4244.2253 1075.9747 618.39584 -284.35431 - 4700 601.39237 5140.831 -1255.5362 5216.8121 927.68815 327.26139 11.146095 - 4800 606.23113 384.31677 702.19098 -2277.7159 658.07928 -262.9499 -207.0747 - 4900 614.21882 -3431.6352 -424.49054 295.37998 1008.9982 -335.91706 340.1065 - 5000 572.18412 -3795.291 -2557.1549 2902.4486 -968.94309 160.10792 -2189.7092 - 5100 623.89082 630.39637 -2835.1108 2511.7608 518.95159 304.644 -159.90371 - 5200 624.33541 4773.0995 998.39981 -961.79302 -81.622671 -277.64285 -499.43837 - 5300 629.34531 4706.9 3786.2382 5238.2867 1107.7877 -789.54504 162.76506 - 5400 571.63 -1021.4337 468.23518 2144.8371 -331.01152 -579.84057 -198.35436 - 5500 587.86697 -2501.1978 -4149.0389 -5499.8994 1176.9298 -30.491376 -1071.2758 - 5600 618.66444 -3508.5032 -5187.2922 -6385.7494 -52.861297 -405.37511 -811.84329 - 5700 617.48997 -1659.1055 -4772.4296 -5023.938 251.78536 1164.4706 -271.67431 - 5800 630.88232 1463.7843 -1298.4062 3168.4266 544.08326 -391.62859 255.1569 - 5900 583.38832 4105.5652 2032.768 4659.8801 -708.51627 1181.0204 -664.75312 - 6000 589.29455 386.01374 4871.378 2238.033 -878.27223 -942.72136 -1810.1662 - 6100 599.21568 -4531.1582 2218.5539 2396.4259 -712.60387 206.34559 375.29014 - 6200 592.72944 -902.95055 -4100.3402 -1864.9535 661.65973 434.08746 841.2458 - 6300 580.77258 -1716.5073 -3406.2522 -784.15213 -144.22544 -1620.27 -94.871547 - 6400 591.7228 -2878.0502 6373.0057 -4320.607 463.97893 535.74961 -1207.9887 - 6500 602.94779 3396.0005 2185.8451 -196.37381 159.6991 1407.6343 368.80672 - 6600 556.50244 1310.6391 1002.5687 4154.0557 1154.815 -910.99659 -1117.1089 - 6700 544.76574 -797.12558 1425.181 683.72733 -285.37737 1010.876 -502.56871 - 6800 599.31216 -1473.6083 3954.3698 -6918.4932 -411.63143 -411.93786 241.34822 - 6900 566.12176 -1815.4918 -486.30404 -1968.7899 572.29953 647.39546 42.435547 - 7000 571.30125 -7370.3526 -1955.9991 -1949.2215 -233.53146 1353.8239 1160.5421 - 7100 587.9605 -2032.21 811.42139 -174.42148 76.817276 43.518214 -55.470025 - 7200 587.09933 2726.1569 2993.0225 1863.4013 527.72932 921.8654 541.21183 - 7300 612.27859 5988.3802 4739.0664 4228.2454 150.51131 499.40962 -160.86959 - 7400 598.71606 2910.0345 -904.08787 801.99371 -230.72896 1371.1024 841.39992 - 7500 618.38236 -5221.8143 -241.70214 -5077.5854 606.22543 -137.21488 -28.130126 - 7600 604.6589 -5345.0328 -2418.5524 -4906.7514 -320.6323 1180.1709 1152.8276 - 7700 606.86368 -4826.2775 -3328.5693 -4272.3286 959.70305 -327.2001 -607.4565 - 7800 625.87208 1659.3584 155.68312 -1822.7299 -519.02245 1484.5732 1325.8291 - 7900 625.84193 5139.1663 5233.1046 5932.3522 -645.14021 -579.14501 456.01972 - 8000 617.62116 1257.0064 3534.353 5411.9973 -110.20968 403.36986 -442.30967 - 8100 584.82213 3539.4934 3879.524 -1539.2611 1506.3505 434.92291 -1079.4487 - 8200 645.50439 -845.6885 -504.51024 -672.44557 -808.28448 93.617584 638.11821 - 8300 623.20703 -5510.4318 -5269.6793 826.962 112.37676 178.61653 264.39931 - 8400 603.70254 355.71267 -1510.4568 -3023.9202 -1644.264 415.96411 118.17403 - 8500 611.2171 2401.084 -504.71697 -6200.2246 -153.93927 -1184.4069 -907.28708 - 8600 583.23473 -504.22147 4271.8103 -836.74227 -177.68126 -908.49219 -751.95423 - 8700 612.17523 5540.8126 -61.50399 8736.9335 595.27885 718.60872 -716.77887 - 8800 580.71181 3101.2207 327.20061 1280.8378 -1411.6131 -1568.1159 -369.21789 - 8900 614.13105 1270.4205 -421.91098 -1851.1426 -250.35147 147.06752 -116.31683 - 9000 589.26682 -3204.2367 -1642.7912 -2502.5794 -465.30063 -530.48473 -837.30864 - 9100 601.73809 -5202.3289 -3887.5772 -7031.2003 -320.41357 -606.03079 -382.09785 - 9200 600.82114 -3093.0858 -1766.956 281.45612 501.03069 703.58009 -578.26493 - 9300 593.55953 4881.2795 2399.6543 1148.5403 1278.6064 -945.12016 -203.66816 - 9400 577.31005 5417.3641 3450.4658 972.47557 -1617.687 337.19403 187.60063 - 9500 605.36885 -66.561031 0.83958684 2104.1391 -471.964 -806.89807 -365.8591 - 9600 577.7181 -2079.0845 -3599.5686 -1128.3815 539.9303 -343.96327 -255.39579 - 9700 568.85405 -2665.7477 667.24262 -2720.4027 -372.57451 -485.52334 556.25739 - 9800 589.68454 -2611.5675 769.65422 740.94187 1077.5563 673.55855 652.27667 - 9900 606.04668 2452.272 -238.77203 1205.743 -309.3651 -1198.4251 230.77461 - 10000 612.87958 1630.6542 1442.713 863.07105 776.93604 584.60976 -582.35343 -Loop time of 3.61569 on 4 procs for 10000 steps with 500 atoms - -Performance: 477.916 ns/day, 0.050 hours/ns, 2765.720 timesteps/s -96.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.7694 | 2.7951 | 2.8194 | 1.2 | 77.31 -Neigh | 0.074689 | 0.075052 | 0.075583 | 0.1 | 2.08 -Comm | 0.32281 | 0.38608 | 0.4383 | 7.0 | 10.68 -Output | 0.0042112 | 0.0051484 | 0.0078425 | 2.2 | 0.14 -Modify | 0.28548 | 0.32571 | 0.366 | 6.9 | 9.01 -Other | | 0.02859 | | | 0.79 - -Nlocal: 125 ave 130 max 115 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 1594.25 ave 1619 max 1582 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Neighs: 8712.75 ave 9092 max 8057 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 34851 -Ave neighs/atom = 69.702 -Neighbor list builds = 192 -Dangerous builds = 0 -Using the Cauchystat with alpha=0.001000 - this is a continuation run -Per MPI rank memory allocation (min/avg/max) = 4.058 | 4.058 | 4.058 Mbytes -Step Temp Pxx Pyy Pzz Pxy Pxz Pyz - 10000 612.87958 1630.6542 1442.713 863.07105 776.93604 584.60976 -582.35343 - 10100 590.63792 2105.7397 407.18889 3615.707 -778.34352 64.902608 -1131.4185 - 10200 599.82015 1477.345 -3256.0438 -1928.8393 -2721.9994 -603.25784 450.65393 - 10300 570.44775 -2709.2309 -2856.7016 -7706.7245 -3761.6014 751.19248 538.50642 - 10400 614.94213 -3938.0877 100.4614 -3338.0966 -2559.8736 456.77459 -89.650996 - 10500 608.71969 1876.3667 -924.83652 -99.759016 -2532.2039 -755.84621 -1226.4238 - 10600 618.21973 7785.4058 3612.8417 2879.0094 -6941.2416 432.60772 -386.32096 - 10700 577.46358 1515.7214 4227.3941 2270.8419 -2957.6042 -132.48468 -422.86445 - 10800 608.5477 -1488.208 2635.6047 1271.8951 -3300.4694 -871.55104 -428.03854 - 10900 597.96902 -1894.5241 -218.00252 -5042.2076 -5651.5821 -1478.2615 -414.52115 - 11000 603.91795 -5902.0171 -7394.4965 -5101.8069 -9222.473 947.56596 -180.04863 - 11100 588.7392 -875.31615 -3093.7427 -2080.798 -3880.569 63.245218 -190.15752 - 11200 642.21711 524.76616 -203.20989 -139.32701 -7850.4207 9.6225634 -731.69651 - 11300 612.37523 6060.5954 3349.8568 -1492.7174 -8961.9479 -1357.9766 86.099912 - 11400 652.53769 4419.9008 3863.4466 1030.8547 -6310.672 -622.21535 -1358.4633 - 11500 636.55598 180.55995 -408.29151 2870.4414 -6849.2881 891.75965 -1012.5305 - 11600 616.11863 -4718.155 1807.2585 -51.526425 -8488.9133 -589.3792 -267.67114 - 11700 633.54357 -3780.5733 -847.50973 -1528.4906 -5335.2818 801.11434 -1001.3841 - 11800 610.90433 2835.6395 -3878.3782 -3561.3055 -8520.973 -326.82184 -623.64233 - 11900 631.03273 1882.3782 -1279.8364 -1890.4651 -6779.1159 -489.30728 -711.42013 - 12000 614.97894 -1646.5811 1996.4295 1841.9011 -8751.4747 201.61813 1455.0798 - 12100 626.07467 1378.3718 2388.5812 5886.7808 -7869.2564 323.4468 128.83163 - 12200 615.18237 -447.07467 1133.7171 4511.7674 -9867.3527 -1602.6464 -64.036908 - 12300 617.45485 1776.7587 212.41579 -1213.7199 -8591.5025 -66.877767 -478.75683 - 12400 601.08762 -1447.3022 2044.6269 -1154.1319 -7463.9369 -1483.0648 -184.76187 - 12500 586.09846 -1089.4098 1649.9242 -3847.1296 -5202.5976 -132.86066 -275.84212 - 12600 593.05705 -2978.4626 -328.34295 549.36613 -10021.85 1012.1258 656.59113 - 12700 622.17655 -2596.4696 1539.3849 1885.9268 -9369.6472 111.74843 -106.23352 - 12800 576.09217 6719.3262 -469.03945 1586.9119 -11572.224 -413.52774 192.34415 - 12900 561.46261 3234.297 838.83683 20.245498 -10234.358 -1321.5013 -117.95163 - 13000 582.16457 1049.3546 3748.2172 -2814.9675 -8242.6504 -47.974851 -1.0464312 - 13100 575.64543 -1686.7798 -2924.0432 670.57916 -8283.7314 -336.61707 148.21068 - 13200 623.64628 -5089.4664 -5533.4331 482.73263 -8104.1361 -51.635232 941.86419 - 13300 618.06183 -4279.8807 -6035.0244 -7317.482 -13517.007 1209.6409 -790.76808 - 13400 582.27011 -202.86647 2394.7414 -832.06461 -10750.988 1104.8648 -814.74346 - 13500 590.83019 9493.3577 756.0307 7854.358 -9300.2455 578.55349 536.17298 - 13600 614.59848 2584.3475 2984.9318 3277.9091 -9452.5454 143.61019 -403.72334 - 13700 619.82757 -932.19961 2412.9186 -1260.3773 -11245.796 489.9455 -165.6918 - 13800 574.9001 -3488.0886 -4107.8474 -6181.7225 -6059.1787 1243.8554 -660.73241 - 13900 564.8109 -3503.5363 -8566.2493 -4248.3219 -8150.3499 916.16484 667.48874 - 14000 599.18774 -2254.3181 -1518.4061 -1323.6182 -9932.0018 1945.9013 -363.07726 - 14100 629.54058 4149.2744 6444.8456 3122.7675 -9774.9087 70.257412 -983.32357 - 14200 630.64148 5636.3595 5417.1488 3451.4304 -11251.944 732.63001 1698.3517 - 14300 636.88054 6490.1485 1139.4007 1854.2365 -9329.3564 -955.22579 326.65417 - 14400 608.95937 679.53975 -1505.1824 -1360.3363 -9304.1935 978.12975 -59.169424 - 14500 601.23153 -8726.9266 -8328.2526 -5451.5865 -9932.2473 -134.71397 -85.634134 - 14600 605.48952 -3495.0302 -4973.9138 -7344.2898 -8647.3621 -1683.4037 144.07088 - 14700 618.5206 -3718.3486 -1424.544 -2937.9027 -11590.465 -466.24143 -2052.2054 - 14800 616.59782 1573.1062 4233.0615 395.74859 -11489.134 -219.51579 433.70467 - 14900 659.26114 5021.2518 5225.6412 6167.347 -8150.4749 -538.45633 680.72634 - 15000 659.25733 3609.8095 6458.2228 7989.8189 -11192.671 100.52458 1013.6743 - 15100 631.84165 97.725952 211.89405 -255.96383 -10647.53 -1501.9936 757.81726 - 15200 652.80392 -4495.9435 -4888.0664 -2569.0601 -7406.2023 257.16208 -932.41288 - 15300 675.35073 -4116.5275 -3778.8935 -7290.7357 -11400.851 293.65728 -1107.7338 - 15400 647.57172 -1764.3426 -5117.6233 -3121.0357 -8998.0471 -1350.4874 948.95114 - 15500 617.07484 -1493.4646 2515.4476 2552.9605 -9128.6045 -389.22106 -1166.351 - 15600 636.50861 3200.8813 5598.2178 3776.9504 -12654.357 -472.67282 -535.11673 - 15700 594.0731 4139.2978 5869.1939 4608.5816 -8660.8825 -793.3936 159.00429 - 15800 609.3601 2084.9274 621.32879 1500.7841 -11679.222 1274.4954 527.27307 - 15900 608.23613 -1467.2674 -5781.237 -4508.5759 -5709.0493 -118.43532 1088.8165 - 16000 583.35692 -4314.4395 -1277.4884 -4541.7272 -11476.052 -180.94491 -1488.5668 - 16100 602.80528 -7503.2244 -1077.6597 -2019.0774 -8079.0197 979.96691 337.49128 - 16200 575.17523 48.064858 20.90471 3956.6362 -11226.444 105.64103 562.77638 - 16300 562.93544 5635.2302 3983.9899 6298.8042 -8059.286 422.09141 -137.96608 - 16400 625.78949 3422.1465 1941.975 1059.6869 -11356.134 -113.71934 1224.354 - 16500 600.99485 484.64163 1522.1817 -1768.7325 -5258.1434 828.78727 -1289.069 - 16600 586.36732 -1286.312 -2153.5895 -1279.5514 -10425.35 -1560.6553 475.39553 - 16700 617.02201 -2422.3058 -1537.573 -6349.8192 -11548.985 1274.3353 -528.74896 - 16800 602.2294 -911.26767 -914.33459 -2646.7866 -10589.36 -190.4123 -958.10146 - 16900 567.51537 1522.7727 824.21663 545.02062 -9966.4721 -1495.5384 35.112304 - 17000 608.43577 6992.611 7966.003 6093.2675 -10797.159 -54.653364 -214.77759 - 17100 594.7589 4585.0662 6860.3557 4334.7767 -9592.0026 -806.53225 -691.65886 - 17200 609.03174 -103.49013 -830.99725 -89.697769 -9841.7978 783.85057 -42.059977 - 17300 577.5032 -6535.1979 -6894.7487 -579.13339 -11399.067 232.09278 1063.1021 - 17400 592.79841 -3737.7485 -2488.0052 -4241.5011 -8586.8323 -193.46611 -945.24642 - 17500 593.36065 -2114.1132 387.55666 -956.59598 -7419.1434 475.81586 98.523189 - 17600 605.97259 2354.7709 -1121.2395 4589.4855 -6978.2443 -378.77761 -1142.1378 - 17700 608.13402 4158.9712 -217.24423 1216.2658 -12272.663 -1382.6361 -727.71601 - 17800 627.40665 765.97111 5724.3737 4232.5439 -13312.495 -420.77837 411.64338 - 17900 620.26403 810.35844 2514.3486 -291.35461 -8024.9098 -668.70499 277.93765 - 18000 658.06643 77.46526 -2625.1401 -4259.0104 -9696.9346 -1252.5503 1133.9307 - 18100 610.8745 -5840.2706 -6322.1457 -3882.9747 -11867.74 -296.91835 276.50503 - 18200 618.60469 -2283.045 -2039.3552 -2886.5205 -8313.8411 47.663907 617.70349 - 18300 620.93157 -1202.7586 1588.237 2408.8614 -10518.273 152.89283 677.03984 - 18400 627.13957 3048.3835 5556.1661 5811.2475 -10576.032 1215.6153 -148.99795 - 18500 625.94801 4264.7309 3477.8588 2628.4906 -9153.1186 1181.1776 -1635.7628 - 18600 622.64636 5262.4892 2103.5974 1428.0094 -9249.7315 -638.64365 2013.8476 - 18700 584.00743 -3081.1288 -1092.8084 -614.87191 -12072.206 -3.3860818 -209.18698 - 18800 603.89026 -2837.256 -2464.2004 -4104.9191 -11274.988 213.25667 -685.40543 - 18900 599.75836 -6401.1562 -4614.1815 -3609.0863 -8681.2526 580.10047 -977.74629 - 19000 600.59881 -2921.3236 -453.25893 1507.1078 -7325.4299 721.97437 182.06052 - 19100 560.42263 4232.8755 2637.4725 3111.9129 -9542.1688 -180.76512 -305.22348 - 19200 575.90822 4901.4471 2455.9989 1993.591 -11375.02 -617.85238 -987.29497 - 19300 573.64172 6150.9357 3684.9187 -232.96408 -13870.829 -890.49885 479.57109 - 19400 584.49511 -2878.7716 -2618.1079 -677.61644 -11600.343 3083.8754 299.48283 - 19500 580.01102 -1853.4665 -1883.8079 -2506.6295 -11165.73 1213.4406 1518.2189 - 19600 586.54376 -3241.0725 -1159.1065 -2602.6725 -6755.1336 65.248733 -126.39133 - 19700 563.76829 -953.66522 -1719.2586 2068.0954 -10009.3 -332.63018 588.21915 - 19800 587.28806 2253.6347 8423.5514 1338.6781 -10854.794 -271.90578 -728.28536 - 19900 586.67958 2119.8007 4238.086 1739.8343 -10881.606 197.58163 625.01521 - 20000 577.1146 -481.42825 -1046.3708 2417.5108 -9370.1295 674.87445 -713.46447 -Loop time of 3.76444 on 4 procs for 10000 steps with 500 atoms - -Performance: 459.033 ns/day, 0.052 hours/ns, 2656.440 timesteps/s -95.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.7631 | 2.8184 | 2.91 | 3.3 | 74.87 -Neigh | 0.1452 | 0.14825 | 0.15475 | 1.0 | 3.94 -Comm | 0.35653 | 0.42847 | 0.49527 | 8.1 | 11.38 -Output | 0.0088019 | 0.010534 | 0.015527 | 2.8 | 0.28 -Modify | 0.30177 | 0.33373 | 0.36411 | 5.2 | 8.87 -Other | | 0.02503 | | | 0.66 - -Nlocal: 125 ave 126 max 124 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 1598.75 ave 1625 max 1579 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 8709.5 ave 8762 max 8675 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 34838 -Ave neighs/atom = 69.676 -Neighbor list builds = 397 -Dangerous builds = 0 -Per MPI rank memory allocation (min/avg/max) = 4.058 | 4.058 | 4.058 Mbytes -Step Temp Pxx Pyy Pzz Pxy Pxz Pyz - 20000 577.1146 -481.42825 -1046.3708 2417.5108 -9370.1295 674.87445 -713.46447 - 20100 604.36803 1484.7186 1504.7689 -121.48152 -6916.3299 -615.21083 556.80824 - 20200 577.20725 -25.006669 3191.534 -3672.9543 -12638.944 380.8416 -542.12811 - 20300 613.17918 1107.4719 -190.86445 -1293.3667 -9811.1278 -598.86019 822.35762 - 20400 598.69607 -1007.4206 -3662.2853 -1389.7984 -8338.0617 215.67759 -749.14919 - 20500 607.15479 -5448.4873 1230.9711 -1038.1257 -12021.182 663.13641 198.64156 - 20600 591.00739 1393.2986 -1050.0435 2014.6952 -7447.7057 346.56778 948.08334 - 20700 588.00123 2911.3145 511.13706 2238.1134 -10594.554 -72.35191 50.21879 - 20800 619.821 2276.654 8040.4823 1548.1858 -7946.1569 -36.166612 -816.74543 - 20900 621.00563 -1652.2038 794.83067 3236.8403 -10021.656 -68.090204 -314.06702 - 21000 631.79877 -7329.9751 -3344.8493 -4057.2946 -10711.429 833.37213 -640.74036 - 21100 618.14881 -3089.5619 -2931.8893 -4880.8414 -8991.1302 503.77973 321.78773 - 21200 603.73919 -5054.4505 -4478.3502 -6616.9627 -10481.735 846.96838 339.97538 - 21300 645.46372 83.59368 1174.0902 2340.9006 -9402.9316 -393.77639 -793.09213 - 21400 647.70783 10017.037 7093.7159 5433.8759 -10724.436 931.31385 427.3232 - 21500 662.14386 7781.3829 5588.3109 6314.3971 -10255.294 -50.579791 -860.37877 - 21600 624.98205 1840.9849 2354.8 1954.9412 -8901.0701 170.62542 -156.51536 - 21700 619.10934 -457.60742 -1971.3241 -4179.492 -8196.2117 -688.00007 979.74739 - 21800 620.21214 -3980.0361 -7019.5169 -1671.5691 -8629.8004 2272.8609 301.96458 - 21900 623.7809 -2800.0457 -1233.2276 -1068.1938 -12826.465 -751.34542 -503.64574 - 22000 616.67441 196.02825 2105.8824 -686.64478 -8787.3096 432.91029 876.85722 - 22100 591.23445 2584.9925 1177.7536 3475.1451 -9006.6583 238.86052 -1404.1036 - 22200 619.64427 10177.542 7187.0611 2101.2361 -12267.003 883.93539 153.832 - 22300 603.70463 82.795359 551.78183 2128.7547 -5882.7567 -48.151802 -1163.3996 - 22400 608.64088 -1923.7026 -2700.2128 -1703.661 -9069.1852 230.14083 -650.24404 - 22500 596.6257 -7745.1253 -1057.6463 -6974.0228 -11596.703 -442.7397 -514.22704 - 22600 572.99308 -4141.9637 -1637.6897 112.08411 -9447.0053 -1279.1649 -763.76532 - 22700 581.64898 3220.8635 2650.4135 2937.2827 -8832.9923 -22.944537 -600.18191 - 22800 595.5688 9983.7533 6856.206 5254.1663 -12065.969 -420.6782 -712.51634 - 22900 595.05826 3865.2256 2686.4357 2954.2534 -11050.591 -862.87644 -976.66077 - 23000 574.42845 -3739.8927 89.621034 -711.34737 -8936.781 124.0866 175.33439 - 23100 582.59081 -5157.8074 -7108.6359 -1493.3435 -11542.461 51.577548 -1196.7594 - 23200 593.75656 -1489.3921 120.0639 -2238.8883 -9037.36 621.33981 -1199.0023 - 23300 583.6111 728.3624 1741.2291 -2569.0088 -10175.3 -1218.9219 -727.3861 - 23400 626.28416 4964.3868 -1083.2911 4507.0937 -9681.9843 -48.3792 651.19838 - 23500 587.45552 1056.0293 205.57239 2997.7922 -10198.965 772.55908 -245.47057 - 23600 605.10395 -877.61088 2228.6595 820.42223 -13371.858 -260.12527 -786.09012 - 23700 605.32439 3476.0663 -5262.536 -3422.8561 -15377.497 -1119.2731 356.3926 - 23800 603.67472 -1893.4242 -2847.3908 -252.63682 -8698.468 161.41022 797.51306 - 23900 595.32932 -5445.5519 -1323.1887 304.32898 -9968.6672 -993.47073 551.04489 - 24000 615.85149 1082.5879 1042.3854 -1839.9367 -8889.0286 396.96184 28.676812 - 24100 601.86302 1661.4882 255.05913 -143.0207 -14420.304 -149.82465 1147.6969 - 24200 602.96336 -2059.2055 -837.53101 5048.1471 -9199.1205 -1141.0076 -568.71792 - 24300 628.29241 -2062.6701 2141.8877 -70.191139 -8300.1168 -1304.5387 45.016714 - 24400 593.10594 -1369.5563 -464.24368 -1463.8129 -15579.691 5.7885117 -150.5037 - 24500 622.24796 493.11795 31.771678 -973.56242 -7450.3366 -875.93084 394.87424 - 24600 604.09659 -5253.9102 652.1947 1837.6827 -5747.8504 -491.84276 -281.64587 - 24700 624.10678 415.6583 800.34008 -1231.7145 -5261.0199 608.73638 -61.057045 - 24800 619.10802 441.70155 2137.7533 -1511.8743 -11497.332 -73.51536 -223.31484 - 24900 611.44664 -1489.9268 2976.2663 751.10456 -12790.839 -1241.4875 -585.79816 - 25000 611.2783 -2408.6175 545.39789 3722.9825 -7142.9295 324.44537 -1699.4392 - 25100 610.17418 1566.1703 -2923.1725 -959.76938 -10877.684 -387.99967 162.31704 - 25200 608.89048 -108.95883 -2508.446 -3041.0162 -8118.9712 1905.6536 627.68891 - 25300 597.46099 -5854.2187 -2019.8684 -3544.3505 -11583.539 440.98859 1008.6269 - 25400 588.6416 -4095.3541 -174.11259 -69.30976 -8154.0504 -501.14141 -484.97489 - 25500 619.77789 752.6522 -1310.8227 3892.4208 -10368.224 436.52266 -339.28881 - 25600 621.73669 3544.4078 5875.1067 2071.1722 -8648.5768 -779.50447 -1736.2789 - 25700 594.40072 977.28245 5104.3137 5527.5375 -13881.17 -17.215773 -34.286685 - 25800 562.24043 -1778.2483 -967.69972 1325.9862 -11713.151 -106.13503 -729.56764 - 25900 617.44176 -939.70663 -5081.9523 -9419.3088 -9957.8773 -995.26065 -117.25397 - 26000 582.77926 -4417.9898 -1828.5156 -4417.7116 -6001.4258 1179.1719 642.51099 - 26100 567.80268 -1649.076 -1897.9468 910.74385 -9173.6862 134.18913 11.622479 - 26200 584.72353 1685.4337 686.22691 -152.05024 -11266.103 8.7190601 -74.542842 - 26300 579.21441 3902.0716 3395.3839 329.92784 -5115.1563 -287.61297 1247.4827 - 26400 620.90307 4325.4784 1174.5611 3096.3911 -11122.387 -128.82094 435.08161 - 26500 585.9868 -3359.1363 1699.0393 628.46851 -8515.2879 -139.36204 -253.28694 - 26600 617.21068 -11864.62 -9643.5849 -4833.6381 -8190.2566 784.80086 -743.52303 - 26700 592.91848 -7406.0633 -4039.5401 -6267.0128 -9170.0881 -677.7826 340.51943 - 26800 593.43928 -3067.3568 -1249.1177 -2163.0415 -9224.9901 -262.92086 -901.08137 - 26900 596.35043 4471.4394 1855.6134 2193.4964 -10801.443 -769.90564 -1280.6582 - 27000 622.52444 5209.1547 2878.0137 3635.9494 -9127.4907 1837.8636 717.70036 - 27100 643.04507 5181.9993 2232.7024 5367.2016 -7192.4798 849.8887 407.53991 - 27200 603.64139 -3189.6041 196.26271 176.82512 -12575.542 -2020.1601 -1454.4374 - 27300 608.09013 -4702.9964 -1816.1882 -1598.6704 -11489.446 433.61184 1252.4548 - 27400 636.68958 -8500.6233 -6600.7149 -2590.3665 -9871.6599 -173.11234 -2269.0148 - 27500 633.08222 -938.79053 -2730.1538 -94.498841 -11015.045 -519.15398 8.2025566 - 27600 616.17763 3001.6119 118.70823 1798.6004 -10569.155 -580.06298 -965.94337 - 27700 641.40446 4172.5735 4026.5364 -626.81761 -12452.475 940.2534 -188.84416 - 27800 614.71596 81.885707 1167.6334 2147.1443 -8615.5679 -2205.3553 257.86482 - 27900 603.79195 -2591.2076 -3044.429 2312.7767 -3812.8669 637.26744 386.245 - 28000 623.89897 -1295.1378 -1091.7957 -4529.1587 -12572.052 -510.28274 924.0014 - 28100 619.35413 -1220.586 -1011.0825 -2268.2324 -9974.6336 581.59385 513.98595 - 28200 623.80592 -146.66837 -1652.0778 -2987.882 -9874.0398 -342.21678 -515.54704 - 28300 630.65732 6384.179 -1278.7577 6660.8454 -7127.2677 -860.53478 923.579 - 28400 623.10924 2765.7937 5514.6696 4983.5227 -9509.6893 -290.28466 -1175.5349 - 28500 596.78926 4165.0217 4331.86 3026.9783 -12332.088 -458.90346 -394.57109 - 28600 590.51818 -2862.9783 25.075261 1118.3776 -7952.4013 -1285.1001 421.31186 - 28700 604.5754 -3169.3454 -2982.4428 -25.169501 -10316.7 279.25422 -146.48739 - 28800 634.8549 -1033.3134 -1756.5627 -6569.0426 -12387.641 -433.69711 522.01434 - 28900 593.38498 -855.18635 -605.215 154.22188 -10579.105 -901.88523 -702.60035 - 29000 589.30634 -4012.5742 2816.9396 1930.365 -8073.3805 800.43973 388.32509 - 29100 621.00647 2837.2001 566.64574 1818.7604 -10115.398 484.89046 -713.10105 - 29200 613.39203 2516.5054 474.94803 689.07167 -9878.6629 -198.4277 171.41107 - 29300 603.09104 1881.9871 1416.9869 2627.4771 -10543.607 498.40251 -959.29802 - 29400 594.06496 -3607.9477 2206.0916 -1098.6891 -9526.962 -922.31493 -973.89099 - 29500 619.48524 -4857.6889 -7940.507 -4873.3084 -6485.5716 -160.11061 312.41138 - 29600 608.63306 -1169.0524 -4396.0797 -1026.4404 -11793.823 -83.275861 -118.56396 - 29700 573.59042 3904.4281 1498.8247 -5219.5372 -10641.609 -433.91653 -264.38751 - 29800 578.81508 3574.6571 493.38829 2266.9973 -6449.0462 -283.35829 592.84622 - 29900 570.60306 2235.6317 49.337576 2544.2358 -9104.3485 -519.08388 166.07569 - 30000 560.20016 -3277.214 2789.5183 -90.218855 -12643.324 350.34246 1247.5469 -Loop time of 3.75476 on 4 procs for 10000 steps with 500 atoms - -Performance: 460.216 ns/day, 0.052 hours/ns, 2663.285 timesteps/s -96.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.786 | 2.8439 | 2.9806 | 4.7 | 75.74 -Neigh | 0.14653 | 0.15108 | 0.16297 | 1.8 | 4.02 -Comm | 0.28847 | 0.43147 | 0.49811 | 12.8 | 11.49 -Output | 0.0033712 | 0.0048664 | 0.0091705 | 3.6 | 0.13 -Modify | 0.28143 | 0.29057 | 0.29483 | 1.0 | 7.74 -Other | | 0.03292 | | | 0.88 - -Nlocal: 125 ave 127 max 123 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 1548 ave 1560 max 1536 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 8686.5 ave 8913 max 8531 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 34746 -Ave neighs/atom = 69.492 -Neighbor list builds = 403 -Dangerous builds = 0 -Total wall time: 0:00:11 diff --git a/examples/USER/misc/cauchy/NiAlH_jea.eam.alloy b/examples/USER/misc/cauchy/NiAlH_jea.eam.alloy new file mode 120000 index 0000000000..9d763bffe4 --- /dev/null +++ b/examples/USER/misc/cauchy/NiAlH_jea.eam.alloy @@ -0,0 +1 @@ +../../../../potentials/NiAlH_jea.eam.alloy \ No newline at end of file diff --git a/examples/USER/cauchy/README b/examples/USER/misc/cauchy/README similarity index 100% rename from examples/USER/cauchy/README rename to examples/USER/misc/cauchy/README diff --git a/examples/USER/cauchy/in.cauchystat b/examples/USER/misc/cauchy/in.cauchystat similarity index 93% rename from examples/USER/cauchy/in.cauchystat rename to examples/USER/misc/cauchy/in.cauchystat index dda0cf90d2..169151a2af 100644 --- a/examples/USER/cauchy/in.cauchystat +++ b/examples/USER/misc/cauchy/in.cauchystat @@ -18,7 +18,7 @@ mass 2 26.98154 # Potential, Al fcc crystal pair_style eam/alloy -pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al +pair_coeff * * NiAlH_jea.eam.alloy Ni Al neigh_modify delay 5 thermo 100 @@ -33,8 +33,6 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 & # dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna -info fixes - timestep 0.002 variable px equal pxx @@ -58,9 +56,7 @@ fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt velocity all create 1200 4928459 rot yes dist gaussian -run 10000 - -info fixes +run 1000 fix 1 all npt/cauchy temp 600.0 600.0 1.0 & x 0.0 0.0 0.1 & @@ -69,6 +65,4 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 & xy -10000.0 -10000.0 0.1 & couple none alpha 0.001 continue yes -info fixes - -run 10000 +run 1000 diff --git a/examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1 b/examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1 new file mode 100644 index 0000000000..0ca25b1a95 --- /dev/null +++ b/examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1 @@ -0,0 +1,172 @@ +LAMMPS (09 Jan 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style atomic +atom_modify map array + +# Box and atom positions: +boundary p p p + +# Defining lattice and creating simulation +# box with atoms inside +lattice fcc 4.05 +Lattice spacing in x,y,z = 4.05 4.05 4.05 +region simbox prism 0 5 0 5 0 5 0 0 0 units lattice +create_box 2 simbox +Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 500 atoms + create_atoms CPU = 0.000987053 secs + +# Atomic mass: +mass 1 58.69 +mass 2 26.98154 + +# Potential, Al fcc crystal +pair_style eam/alloy +pair_coeff * * NiAlH_jea.eam.alloy Ni Al +Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30 +neigh_modify delay 5 + +thermo 100 +thermo_style custom step temp pxx pyy pzz pxy pxz pyz +compute cna all cna/atom 2.8 + +fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none alpha 0.001 continue no +Using fix npt/cauchy with alpha=0.001000 + this is NOT a continuation run + +# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna + +timestep 0.002 + +variable px equal pxx +variable py equal pyy +variable pz equal pzz +variable sxy equal pxy +variable sxz equal pxz +variable syz equal pyz +variable t equal temp + +fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt + +variable lx equal lx +variable ly equal ly +variable lz equal ly +variable xy equal xy +variable xz equal xz +variable yz equal yz + +fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt + +velocity all create 1200 4928459 rot yes dist gaussian + +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.65 + ghost atom cutoff = 7.65 + binsize = 3.825, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard + (2) compute cna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes +Step Temp Pxx Pyy Pzz Pxy Pxz Pyz + 0 1200 9859.2374 9729.7389 10279.526 -110.10907 -391.60768 295.10918 + 100 461.95579 11262.405 9918.4702 7373.1896 1389.9833 -165.54737 -128.04989 + 200 452.7497 4758.0631 6285.2022 9593.9725 389.15901 835.71435 -1853.9679 + 300 451.50974 7980.6036 7524.3514 9584.5276 297.33672 -154.88768 -1927.573 + 400 461.52812 5074.9544 4877.0864 2689.9029 389.66084 224.44814 563.12739 + 500 458.17416 7672.6668 5358.5073 4670.0236 -1251.047 1175.8268 -373.96822 + 600 461.28593 3629.8562 7265.1611 6970.1746 523.3139 1295.8252 -121.17116 + 700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354 + 800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219 + 900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472 + 1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 +Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms + +Performance: 138.567 ns/day, 0.173 hours/ns, 801.892 timesteps/s +94.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.112 | 1.112 | 1.112 | 0.0 | 89.17 +Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08 +Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60 +Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11 +Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64 +Other | | 0.004881 | | | 0.39 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2017 ave 2017 max 2017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24689 ave 24689 max 24689 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24689 +Ave neighs/atom = 49.378 +Neighbor list builds = 34 +Dangerous builds = 0 + +fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none alpha 0.001 continue yes +Using fix npt/cauchy with alpha=0.001000 + this is a continuation run + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes +Step Temp Pxx Pyy Pzz Pxy Pxz Pyz + 1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 + 1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882 + 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137 + 1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531 + 1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089 + 1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371 + 1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139 + 1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144 + 1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284 + 1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116 + 2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212 +Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms + +Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s +93.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77 +Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75 +Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47 +Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 +Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56 +Other | | 0.00499 | | | 0.39 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2040 ave 2040 max 2040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 23757 ave 23757 max 23757 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 23757 +Ave neighs/atom = 47.514 +Neighbor list builds = 78 +Dangerous builds = 0 +Total wall time: 0:00:02 From 22af416c535ef6baf92d9116a0bfe7e97f6add20 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 14:47:15 -0500 Subject: [PATCH 32/33] correct output to be consistent with other code in LAMMPS --- src/USER-MISC/fix_npt_cauchy.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index 41d76f0bfc..1b0deb5ae3 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -2468,7 +2468,7 @@ void FixNPTCauchy::CauchyStat_init() { if (comm->me == 0) { if (screen) { - fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha); + fprintf(screen,"Using fix npt/cauchy with alpha=%f\n",alpha); if (restartPK==1) { fprintf(screen," (this is a continuation run)\n"); } else { @@ -2476,7 +2476,7 @@ void FixNPTCauchy::CauchyStat_init() } } if (logfile) { - fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha); + fprintf(logfile,"Using fix npt/cauchy with alpha=%f\n",alpha); if (restartPK==1) { fprintf(logfile," this is a continuation run\n"); } else { From a88e6494cf55ed526bc6850adcfc3d2a27cf06a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2020 15:11:45 -0500 Subject: [PATCH 33/33] address documentation spelling issues and remove obsolete file --- doc/src/fix_nh.rst | 2 +- doc/src/fix_npt_cauchy.rst | 26 +- doc/src/fix_npt_cauchy.txt | 612 -------------------- doc/utils/sphinx-config/false_positives.txt | 5 + 4 files changed, 19 insertions(+), 626 deletions(-) delete mode 100644 doc/src/fix_npt_cauchy.txt diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index 6f3d31b9cf..0f75125058 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -132,7 +132,7 @@ integrators derived by Tuckerman et al in :ref:`(Tuckerman) `. ---------- -The thermostat parameters for fix styles *nvt* and *npt* is specified +The thermostat parameters for fix styles *nvt* and *npt* are specified using the *temp* keyword. Other thermostat-related keywords are *tchain*\ , *tloop* and *drag*\ , which are discussed below. diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 8d57a45f7b..9d0e04b0c0 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -47,7 +47,7 @@ Syntax *scalexz* value = *yes* or *no* = scale xz with lz *flip* value = *yes* or *no* = allow or disallow box flips when it becomes highly skewed *cauchystat* cauchystat values = alpha continue - alpha = strength of Cauchystat control parameter + alpha = strength of Cauchy stress control parameter continue = *yes* or *no* = whether of not to continue from a previous run *fixedpoint* values = x y z x,y,z = perform barostat dilation/contraction around this point (distance units) @@ -292,7 +292,7 @@ negligible. The keyword *tloop* can be used to improve the accuracy of integration scheme at little extra cost. The initial and final updates of the -thermostat variables are broken up into *tloop* substeps, each of +thermostat variables are broken up into *tloop* sub-steps, each of length *dt*\ /\ *tloop*\ . This corresponds to using a first-order Suzuki-Yoshida scheme :ref:`(Tuckerman) `. The keyword *ploop* does the same thing for the barostat thermostat. @@ -358,7 +358,7 @@ The flip operation is described in more detail in the doc page for :doc:`fix deform `. Both the barostat dynamics and the atom trajectories are unaffected by this operation. However, if a tilt factor is incremented by a large amount (1.5 times the box length) on -a single timestep, LAMMPS can not accomodate this event and will +a single timestep, LAMMPS can not accommodate this event and will terminate the simulation with an error. This error typically indicates that there is something badly wrong with how the simulation was constructed, such as specifying values of *Pstart* that are too far @@ -583,7 +583,7 @@ and if the tilt factor is not coupled to the barostat via keywords Without the *cauchystat* keyword, the barostat algorithm controls the Second-Piola Kirchhoff stress, which is a stress measure -referred to the undeformed (initial) simulation box. If the box +referred to the unmodified (initial) simulation box. If the box deforms substantially during the equilibration, the difference between the set values and the final true (Cauchy) stresses can be considerable. @@ -591,7 +591,7 @@ considerable. The *cauchystat* keyword modifies the barostat as per Miller et al. (Miller)\_"#nc-Miller" so that the Cauchy stress is controlled. *alpha* is the non-dimensional parameter, typically set to 0.001 or -0.01 that determines how aggresively the algorithm drives the system +0.01 that determines how aggressively the algorithm drives the system towards the set Cauchy stresses. Larger values of *alpha* will modify the system more quickly, but can lead to instabilities. Smaller values will lead to longer convergence time. Since *alpha* also @@ -599,20 +599,20 @@ influences how much the stress fluctuations deviate from the equilibrium fluctuations, it should be set as small as possible. A *continue* value of *yes* indicates that the fix is subsequent to a -previous run with the Cauchystat fix, and the intention is to continue +previous run with the npt/cauchy fix, and the intention is to continue from the converged stress state at the end of the previous run. This may be required, for example, when implementing a multi-step loading/unloading sequence over several fixes. Setting *alpha* to zero is not permitted. To "turn off" the -Cauchystat control and thus restore the equilibrium stress +cauchystat control and thus restore the equilibrium stress fluctuations, two subsequent fixes should be used. In the first, the -Cauchystat is used and the simulation box equilibrates to the correct -shape for the desired stresses. In the second, the *fix* statement is -identical except that the *cauchystat* keyword is removed (along with -related *alpha* and *continue* values). This restores the original -Parrinello-Rahman algorithm, but now with the correct simulation box -shape from the first fix. +cauchystat flag is used and the simulation box equilibrates to the +correct shape for the desired stresses. In the second, the *fix* +statement is identical except that the *cauchystat* keyword is removed +(along with related *alpha* and *continue* values). This restores the +original Parrinello-Rahman algorithm, but now with the correct simulation +box shape from the first fix. This fix can be used with dynamic groups as defined by the :doc:`group ` command. Likewise it can be used with groups to diff --git a/doc/src/fix_npt_cauchy.txt b/doc/src/fix_npt_cauchy.txt deleted file mode 100644 index 29ba9d4b0e..0000000000 --- a/doc/src/fix_npt_cauchy.txt +++ /dev/null @@ -1,612 +0,0 @@ -<"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -fix npt/cauchy command :h3 - -[Syntax:] - -fix ID group-ID style_name keyword value ... :pre - -ID, group-ID are documented in "fix"_fix.html command :ulb,l -style_name = {npt/cauchy} :l -one or more keyword/value pairs may be appended :l -keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint} or {update} :l - {temp} values = Tstart Tstop Tdamp - Tstart,Tstop = external temperature at start/end of run - Tdamp = temperature damping parameter (time units) - {iso} or {aniso} or {tri} values = Pstart Pstop Pdamp - Pstart,Pstop = scalar external pressure at start/end of run (pressure units) - Pdamp = pressure damping parameter (time units) - {x} or {y} or {z} or {xy} or {yz} or {xz} values = Pstart Pstop Pdamp - Pstart,Pstop = external stress tensor component at start/end of run (pressure units) - Pdamp = stress damping parameter (time units) - {couple} = {none} or {xyz} or {xy} or {yz} or {xz} - {tchain} value = N - N = length of thermostat chain (1 = single thermostat) - {pchain} values = N - N length of thermostat chain on barostat (0 = no thermostat) - {mtk} value = {yes} or {no} = add in MTK adjustment term or not - {tloop} value = M - M = number of sub-cycles to perform on thermostat - {ploop} value = M - M = number of sub-cycles to perform on barostat thermostat - {nreset} value = reset reference cell every this many timesteps - {drag} value = Df - Df = drag factor added to barostat/thermostat (0.0 = no drag) - {dilate} value = dilate-group-ID - dilate-group-ID = only dilate atoms in this group due to barostat volume changes - {scalexy} value = {yes} or {no} = scale xy with ly - {scaleyz} value = {yes} or {no} = scale yz with lz - {scalexz} value = {yes} or {no} = scale xz with lz - {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed - {cauchystat} cauchystat values = alpha continue - alpha = strength of Cauchystat control parameter - continue = {yes} or {no} = whether of not to continue from a previous run - {fixedpoint} values = x y z - x,y,z = perform barostat dilation/contraction around this point (distance units) :pre -:ule - -[Examples:] - -fix 1 water npt/cauchy temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 - -[Description:] - -This command performs time integration on Nose-Hoover style -non-Hamiltonian equations of motion which are designed to generate -positions and velocities sampled from the isothermal-isobaric (npt) -ensembles. This updates the position and velocity for atoms in the -group each timestep and the box dimensions. - -The thermostatting and barostatting is achieved by adding some dynamic -variables which are coupled to the particle velocities -(thermostatting) and simulation domain dimensions (barostatting). In -addition to basic thermostatting and barostatting, this fix can -also create a chain of thermostats coupled to the particle thermostat, -and another chain of thermostats coupled to the barostat -variables. The barostat can be coupled to the overall box volume, or -to individual dimensions, including the {xy}, {xz} and {yz} tilt -dimensions. The external pressure of the barostat can be specified as -either a scalar pressure (isobaric ensemble) or as components of a -symmetric stress tensor (constant stress ensemble). When used -correctly, the time-averaged temperature and stress tensor of the -particles will match the target values specified by Tstart/Tstop and -Pstart/Pstop. - -The equations of motion used are those of Shinoda et al in -"(Shinoda)"_#nc-Shinoda, which combine the hydrostatic equations of -Martyna, Tobias and Klein in "(Martyna)"_#nc-Martyna with the strain -energy proposed by Parrinello and Rahman in -"(Parrinello)"_#nc-Parrinello. The time integration schemes closely -follow the time-reversible measure-preserving Verlet and rRESPA -integrators derived by Tuckerman et al in "(Tuckerman)"_#nc-Tuckerman. - -:line - -The thermostat parameters are specified using the {temp} keyword. -Other thermostat-related keywords are {tchain}, {tloop} and {drag}, -which are discussed below. - -The thermostat is applied to only the translational degrees of freedom -for the particles. The translational degrees of freedom can also have -a bias velocity removed before thermostatting takes place; see the -description below. The desired temperature at each timestep is a -ramped value during the run from {Tstart} to {Tstop}. The {Tdamp} -parameter is specified in time units and determines how rapidly the -temperature is relaxed. For example, a value of 10.0 means to relax -the temperature in a timespan of (roughly) 10 time units (e.g. tau or -fmsec or psec - see the "units"_units.html command). The atoms in the -fix group are the only ones whose velocities and positions are updated -by the velocity/position update portion of the integration. - -NOTE: A Nose-Hoover thermostat will not work well for arbitrary values -of {Tdamp}. If {Tdamp} is too small, the temperature can fluctuate -wildly; if it is too large, the temperature will take a very long time -to equilibrate. A good choice for many models is a {Tdamp} of around -100 timesteps. Note that this is NOT the same as 100 time units for -most "units"_units.html settings. - -:line - -The barostat parameters are specified using one or more of the {iso}, -{aniso}, {tri}, {x}, {y}, {z}, {xy}, {xz}, {yz}, and {couple} keywords. -These keywords give you the ability to specify all 6 components of an -external stress tensor, and to couple various of these components -together so that the dimensions they represent are varied together -during a constant-pressure simulation. - -Other barostat-related keywords are {pchain}, {mtk}, {ploop}, -{nreset}, {drag}, and {dilate}, which are discussed below. - -Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z). -Triclinic (non-orthogonal) simulation boxes have 6 adjustable -dimensions (x,y,z,xy,xz,yz). The "create_box"_create_box.html, "read -data"_read_data.html, and "read_restart"_read_restart.html commands -specify whether the simulation box is orthogonal or non-orthogonal -(triclinic) and explain the meaning of the xy,xz,yz tilt factors. - -The target pressures for each of the 6 components of the stress tensor -can be specified independently via the {x}, {y}, {z}, {xy}, {xz}, {yz} -keywords, which correspond to the 6 simulation box dimensions. For -each component, the external pressure or tensor component at each -timestep is a ramped value during the run from {Pstart} to {Pstop}. -If a target pressure is specified for a component, then the -corresponding box dimension will change during a simulation. For -example, if the {y} keyword is used, the y-box length will change. If -the {xy} keyword is used, the xy tilt factor will change. A box -dimension will not change if that component is not specified, although -you have the option to change that dimension via the "fix -deform"_fix_deform.html command. - -Note that in order to use the {xy}, {xz}, or {yz} keywords, the -simulation box must be triclinic, even if its initial tilt factors are -0.0. - -For all barostat keywords, the {Pdamp} parameter operates like the -{Tdamp} parameter, determining the time scale on which pressure is -relaxed. For example, a value of 10.0 means to relax the pressure in -a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see -the "units"_units.html command). - -NOTE: A Nose-Hoover barostat will not work well for arbitrary values -of {Pdamp}. If {Pdamp} is too small, the pressure and volume can -fluctuate wildly; if it is too large, the pressure will take a very -long time to equilibrate. A good choice for many models is a {Pdamp} -of around 1000 timesteps. However, note that {Pdamp} is specified in -time units, and that timesteps are NOT the same as time units for most -"units"_units.html settings. - -Regardless of what atoms are in the fix group (the only atoms which -are time integrated), a global pressure or stress tensor is computed -for all atoms. Similarly, when the size of the simulation box is -changed, all atoms are re-scaled to new positions, unless the keyword -{dilate} is specified with a {dilate-group-ID} for a group that -represents a subset of the atoms. This can be useful, for example, to -leave the coordinates of atoms in a solid substrate unchanged and -controlling the pressure of a surrounding fluid. This option should -be used with care, since it can be unphysical to dilate some atoms and -not others, because it can introduce large, instantaneous -displacements between a pair of atoms (one dilated, one not) that are -far from the dilation origin. Also note that for atoms not in the fix -group, a separate time integration fix like "fix nve"_fix_nve.html or -"fix nvt"_fix_nh.html can be used on them, independent of whether they -are dilated or not. - -:line - -The {couple} keyword allows two or three of the diagonal components of -the pressure tensor to be "coupled" together. The value specified -with the keyword determines which are coupled. For example, {xz} -means the {Pxx} and {Pzz} components of the stress tensor are coupled. -{Xyz} means all 3 diagonal components are coupled. Coupling means two -things: the instantaneous stress will be computed as an average of the -corresponding diagonal components, and the coupled box dimensions will -be changed together in lockstep, meaning coupled dimensions will be -dilated or contracted by the same percentage every timestep. The -{Pstart}, {Pstop}, {Pdamp} parameters for any coupled dimensions must -be identical. {Couple xyz} can be used for a 2d simulation; the {z} -dimension is simply ignored. - -:line - -The {iso}, {aniso}, and {tri} keywords are simply shortcuts that are -equivalent to specifying several other keywords together. - -The keyword {iso} means couple all 3 diagonal components together when -pressure is computed (hydrostatic pressure), and dilate/contract the -dimensions together. Using "iso Pstart Pstop Pdamp" is the same as -specifying these 4 keywords: - -x Pstart Pstop Pdamp -y Pstart Pstop Pdamp -z Pstart Pstop Pdamp -couple xyz :pre - -The keyword {aniso} means {x}, {y}, and {z} dimensions are controlled -independently using the {Pxx}, {Pyy}, and {Pzz} components of the -stress tensor as the driving forces, and the specified scalar external -pressure. Using "aniso Pstart Pstop Pdamp" is the same as specifying -these 4 keywords: - -x Pstart Pstop Pdamp -y Pstart Pstop Pdamp -z Pstart Pstop Pdamp -couple none :pre - -The keyword {tri} means {x}, {y}, {z}, {xy}, {xz}, and {yz} dimensions -are controlled independently using their individual stress components -as the driving forces, and the specified scalar pressure as the -external normal stress. Using "tri Pstart Pstop Pdamp" is the same as -specifying these 7 keywords: - -x Pstart Pstop Pdamp -y Pstart Pstop Pdamp -z Pstart Pstop Pdamp -xy 0.0 0.0 Pdamp -yz 0.0 0.0 Pdamp -xz 0.0 0.0 Pdamp -couple none :pre - -:line - -In some cases (e.g. for solids) the pressure (volume) and/or -temperature of the system can oscillate undesirably when a Nose/Hoover -barostat and thermostat is applied. The optional {drag} keyword will -damp these oscillations, although it alters the Nose/Hoover equations. -A value of 0.0 (no drag) leaves the Nose/Hoover formalism unchanged. -A non-zero value adds a drag term; the larger the value specified, the -greater the damping effect. Performing a short run and monitoring the -pressure and temperature is the best way to determine if the drag term -is working. Typically a value between 0.2 to 2.0 is sufficient to -damp oscillations after a few periods. Note that use of the drag -keyword will interfere with energy conservation and will also change -the distribution of positions and velocities so that they do not -correspond to the nominal NVT, NPT, or NPH ensembles. - -An alternative way to control initial oscillations is to use chain -thermostats. The keyword {tchain} determines the number of thermostats -in the particle thermostat. A value of 1 corresponds to the original -Nose-Hoover thermostat. The keyword {pchain} specifies the number of -thermostats in the chain thermostatting the barostat degrees of -freedom. A value of 0 corresponds to no thermostatting of the -barostat variables. - -The {mtk} keyword controls whether or not the correction terms due to -Martyna, Tuckerman, and Klein are included in the equations of motion -"(Martyna)"_#nc-Martyna. Specifying {no} reproduces the original -Hoover barostat, whose volume probability distribution function -differs from the true NPT and NPH ensembles by a factor of 1/V. Hence -using {yes} is more correct, but in many cases the difference is -negligible. - -The keyword {tloop} can be used to improve the accuracy of integration -scheme at little extra cost. The initial and final updates of the -thermostat variables are broken up into {tloop} substeps, each of -length {dt}/{tloop}. This corresponds to using a first-order -Suzuki-Yoshida scheme "(Tuckerman)"_#nc-Tuckerman. The keyword {ploop} -does the same thing for the barostat thermostat. - -The keyword {nreset} controls how often the reference dimensions used -to define the strain energy are reset. If this keyword is not used, -or is given a value of zero, then the reference dimensions are set to -those of the initial simulation domain and are never changed. If the -simulation domain changes significantly during the simulation, then -the final average pressure tensor will differ significantly from the -specified values of the external stress tensor. A value of {nstep} -means that every {nstep} timesteps, the reference dimensions are set -to those of the current simulation domain. - -The {scaleyz}, {scalexz}, and {scalexy} keywords control whether or -not the corresponding tilt factors are scaled with the associated box -dimensions when barostatting triclinic periodic cells. The default -values {yes} will turn on scaling, which corresponds to adjusting the -linear dimensions of the cell while preserving its shape. Choosing -{no} ensures that the tilt factors are not scaled with the box -dimensions. See below for restrictions and default values in different -situations. In older versions of LAMMPS, scaling of tilt factors was -not performed. The old behavior can be recovered by setting all three -scale keywords to {no}. - -The {flip} keyword allows the tilt factors for a triclinic box to -exceed half the distance of the parallel box length, as discussed -below. If the {flip} value is set to {yes}, the bound is enforced by -flipping the box when it is exceeded. If the {flip} value is set to -{no}, the tilt will continue to change without flipping. Note that if -applied stress induces large deformations (e.g. in a liquid), this -means the box shape can tilt dramatically and LAMMPS will run less -efficiently, due to the large volume of communication needed to -acquire ghost atoms around a processor's irregular-shaped sub-domain. -For extreme values of tilt, LAMMPS may also lose atoms and generate an -error. - -The {fixedpoint} keyword specifies the fixed point for barostat volume -changes. By default, it is the center of the box. Whatever point is -chosen will not move during the simulation. For example, if the lower -periodic boundaries pass through (0,0,0), and this point is provided -to {fixedpoint}, then the lower periodic boundaries will remain at -(0,0,0), while the upper periodic boundaries will move twice as -far. In all cases, the particle trajectories are unaffected by the -chosen value, except for a time-dependent constant translation of -positions. - -:line - -NOTE: Using a barostat coupled to tilt dimensions {xy}, {xz}, {yz} can -sometimes result in arbitrarily large values of the tilt dimensions, -i.e. a dramatically deformed simulation box. LAMMPS allows the tilt -factors to grow a small amount beyond the normal limit of half the box -length (0.6 times the box length), and then performs a box "flip" to -an equivalent periodic cell. See the discussion of the {flip} keyword -above, to allow this bound to be exceeded, if desired. - -The flip operation is described in more detail in the doc page for -"fix deform"_fix_deform.html. Both the barostat dynamics and the atom -trajectories are unaffected by this operation. However, if a tilt -factor is incremented by a large amount (1.5 times the box length) on -a single timestep, LAMMPS can not accomodate this event and will -terminate the simulation with an error. This error typically indicates -that there is something badly wrong with how the simulation was -constructed, such as specifying values of {Pstart} that are too far -from the current stress value, or specifying a timestep that is too -large. Triclinic barostatting should be used with care. This also is -true for other barostat styles, although they tend to be more -forgiving of insults. In particular, it is important to recognize that -equilibrium liquids can not support a shear stress and that -equilibrium solids can not support shear stresses that exceed the -yield stress. - -One exception to this rule is if the 1st dimension in the tilt factor -(x for xy) is non-periodic. In that case, the limits on the tilt -factor are not enforced, since flipping the box in that dimension does -not change the atom positions due to non-periodicity. In this mode, -if you tilt the system to extreme angles, the simulation will simply -become inefficient due to the highly skewed simulation box. - -NOTE: Unlike the "fix temp/berendsen"_fix_temp_berendsen.html command -which performs thermostatting but NO time integration, this fix -performs thermostatting/barostatting AND time integration. Thus you -should not use any other time integration fix, such as "fix -nve"_fix_nve.html on atoms to which this fix is applied. Likewise, -fix npt/cauchy should not normally be used on atoms that also -have their temperature controlled by another fix - e.g. by "fix -langevin"_fix_nh.html or "fix temp/rescale"_fix_temp_rescale.html -commands. - -See the "Howto thermostat"_Howto_thermostat.html and "Howto -barostat"_Howto_barostat.html doc pages for a discussion of different -ways to compute temperature and perform thermostatting and -barostatting. - -:line - -This fix compute a temperature and pressure each timestep. To do -this, the fix creates its own computes of style "temp" and "pressure", -as if one of these sets of commands had been issued: - -compute fix-ID_temp all temp -compute fix-ID_press all pressure fix-ID_temp :pre - -The group for both the new temperature and pressure compute is "all" -since pressure is computed for the entire system. See the "compute -temp"_compute_temp.html and "compute pressure"_compute_pressure.html -commands for details. Note that the IDs of the new computes are the -fix-ID + underscore + "temp" or fix_ID + underscore + "press". - -Note that these are NOT the computes used by thermodynamic output (see -the "thermo_style"_thermo_style.html command) with ID = {thermo_temp} -and {thermo_press}. This means you can change the attributes of these -fix's temperature or pressure via the -"compute_modify"_compute_modify.html command. Or you can print this -temperature or pressure during thermodynamic output via the -"thermo_style custom"_thermo_style.html command using the appropriate -compute-ID. It also means that changing attributes of {thermo_temp} -or {thermo_press} will have no effect on this fix. - -Like other fixes that perform thermostatting, fix npt/cauchy can -be used with "compute commands"_compute.html that calculate a -temperature after removing a "bias" from the atom velocities. -E.g. removing the center-of-mass velocity from a group of atoms or -only calculating temperature on the x-component of velocity or only -calculating temperature for atoms in a geometric region. This is not -done by default, but only if the "fix_modify"_fix_modify.html command -is used to assign a temperature compute to this fix that includes such -a bias term. See the doc pages for individual "compute -commands"_compute.html to determine which ones include a bias. In -this case, the thermostat works in the following manner: the current -temperature is calculated taking the bias into account, bias is -removed from each atom, thermostatting is performed on the remaining -thermal degrees of freedom, and the bias is added back in. - -:line - -This fix can be used with either the {verlet} or {respa} -"integrators"_run_style.html. When using this fix -with {respa}, LAMMPS uses an integrator constructed -according to the following factorization of the Liouville propagator -(for two rRESPA levels): - -:c,image(Eqs/fix_nh1.jpg) - -This factorization differs somewhat from that of Tuckerman et al, in -that the barostat is only updated at the outermost rRESPA level, -whereas Tuckerman's factorization requires splitting the pressure into -pieces corresponding to the forces computed at each rRESPA level. In -theory, the latter method will exhibit better numerical stability. In -practice, because Pdamp is normally chosen to be a large multiple of -the outermost rRESPA timestep, the barostat dynamics are not the -limiting factor for numerical stability. Both factorizations are -time-reversible and can be shown to preserve the phase space measure -of the underlying non-Hamiltonian equations of motion. - -NOTE: Under NPT dynamics, for a system with zero initial total linear -momentum, the total momentum fluctuates close to zero. It may occasionally -undergo brief excursions to non-negligible values, before returning close -to zero. Over long simulations, this has the effect of causing the -center-of-mass to undergo a slow random walk. This can be mitigated by -resetting the momentum at infrequent intervals using the -"fix momentum"_fix_momentum.html command. - -:line - -[Restart, fix_modify, output, run start/stop, minimize info:] - -This fix writes the state of all the thermostat and barostat -variables to "binary restart files"_restart.html. See the -"read_restart"_read_restart.html command for info on how to re-specify -a fix in an input script that reads a restart file, so that the -operation of the fix continues in an uninterrupted fashion. - -The "fix_modify"_fix_modify.html {temp} and {press} options are -supported by this fix. You can use them to assign a -"compute"_compute.html you have defined to this fix which will be used -in its thermostatting or barostatting procedure, as described above. -If you do this, note that the kinetic energy derived from the compute -temperature should be consistent with the virial term computed using -all atoms for the pressure. LAMMPS will warn you if you choose to -compute temperature on a subset of atoms. - -NOTE: If both the {temp} and {press} keywords are used in a single -thermo_modify command (or in two separate commands), then the order in -which the keywords are specified is important. Note that a "pressure -compute"_compute_pressure.html defines its own temperature compute as -an argument when it is specified. The {temp} keyword will override -this (for the pressure compute being used by fix npt), but only if the -{temp} keyword comes after the {press} keyword. If the {temp} keyword -comes before the {press} keyword, then the new pressure compute -specified by the {press} keyword will be unaffected by the {temp} -setting. - -The "fix_modify"_fix_modify.html {energy} option is supported by this -fix to add the energy change induced by Nose/Hoover thermostatting -and barostatting to the system's potential energy as part of -"thermodynamic output"_thermo_style.html. - -This fix computes a global scalar and a global vector of quantities, -which can be accessed by various "output commands"_Howto_output.html. -The scalar value calculated by this fix is "extensive"; the vector -values are "intensive". - -The scalar is the cumulative energy change due to the fix. - -The vector stores internal Nose/Hoover thermostat and barostat -variables. The number and meaning of the vector values depends on -which fix is used and the settings for keywords {tchain} and {pchain}, -which specify the number of Nose/Hoover chains for the thermostat and -barostat. If no thermostatting is done, then {tchain} is 0. If no -barostatting is done, then {pchain} is 0. In the following list, -"ndof" is 0, 1, 3, or 6, and is the number of degrees of freedom in -the barostat. Its value is 0 if no barostat is used, else its value -is 6 if any off-diagonal stress tensor component is barostatted, else -its value is 1 if {couple xyz} is used or {couple xy} for a 2d -simulation, otherwise its value is 3. - -The order of values in the global vector and their meaning is as -follows. The notation means there are tchain values for eta, followed -by tchain for eta_dot, followed by ndof for omega, etc: - -eta\[tchain\] = particle thermostat displacements (unitless) -eta_dot\[tchain\] = particle thermostat velocities (1/time units) -omega\[ndof\] = barostat displacements (unitless) -omega_dot\[ndof\] = barostat velocities (1/time units) -etap\[pchain\] = barostat thermostat displacements (unitless) -etap_dot\[pchain\] = barostat thermostat velocities (1/time units) -PE_eta\[tchain\] = potential energy of each particle thermostat displacement (energy units) -KE_eta_dot\[tchain\] = kinetic energy of each particle thermostat velocity (energy units) -PE_omega\[ndof\] = potential energy of each barostat displacement (energy units) -KE_omega_dot\[ndof\] = kinetic energy of each barostat velocity (energy units) -PE_etap\[pchain\] = potential energy of each barostat thermostat displacement (energy units) -KE_etap_dot\[pchain\] = kinetic energy of each barostat thermostat velocity (energy units) -PE_strain\[1\] = scalar strain energy (energy units) :ul - -This fix can ramp its external temperature and pressure over -multiple runs, using the {start} and {stop} keywords of the -"run"_run.html command. See the "run"_run.html command for details of -how to do this. - -This fix is not invoked during "energy minimization"_minimize.html. - -:line - -[Restrictions:] - -This fix is part of the USER-MISC package. It is only enabled if -LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. - -{X}, {y}, {z} cannot be barostatted if the associated dimension is not -periodic. {Xy}, {xz}, and {yz} can only be barostatted if the -simulation domain is triclinic and the 2nd dimension in the keyword -({y} dimension in {xy}) is periodic. {Z}, {xz}, and {yz}, cannot be -barostatted for 2D simulations. The "create_box"_create_box.html, -"read data"_read_data.html, and "read_restart"_read_restart.html -commands specify whether the simulation box is orthogonal or -non-orthogonal (triclinic) and explain the meaning of the xy,xz,yz -tilt factors. - -For the {temp} keyword, the final Tstop cannot be 0.0 since it would -make the external T = 0.0 at some timestep during the simulation which -is not allowed in the Nose/Hoover formulation. - -The {scaleyz yes} and {scalexz yes} keyword/value pairs can not be used -for 2D simulations. {scaleyz yes}, {scalexz yes}, and {scalexy yes} options -can only be used if the 2nd dimension in the keyword is periodic, -and if the tilt factor is not coupled to the barostat via keywords -{tri}, {yz}, {xz}, and {xy}. - -Without the {cauchystat} keyword, the barostat algorithm -controls the Second-Piola Kirchhoff stress, which is a stress measure -referred to the undeformed (initial) simulation box. If the box -deforms substantially during the equilibration, the difference between -the set values and the final true (Cauchy) stresses can be -considerable. - -The {cauchystat} keyword modifies the barostat as per Miller et -al. (Miller)_"#nc-Miller" so that the Cauchy stress is controlled. -{alpha} is the non-dimensional parameter, typically set to 0.001 or -0.01 that determines how aggresively the algorithm drives the system -towards the set Cauchy stresses. Larger values of {alpha} will modify -the system more quickly, but can lead to instabilities. Smaller -values will lead to longer convergence time. Since {alpha} also -influences how much the stress fluctuations deviate from the -equilibrium fluctuations, it should be set as small as possible. - -A {continue} value of {yes} indicates that the fix is subsequent to a -previous run with the Cauchystat fix, and the intention is to continue -from the converged stress state at the end of the previous run. This -may be required, for example, when implementing a multi-step loading/unloading -sequence over several fixes. - -Setting {alpha} to zero is not permitted. To "turn off" the -Cauchystat control and thus restore the equilibrium stress -fluctuations, two subsequent fixes should be used. In the first, the -Cauchystat is used and the simulation box equilibrates to the correct -shape for the desired stresses. In the second, the {fix} statement is -identical except that the {cauchystat} keyword is removed (along with -related {alpha} and {continue} values). This restores the original -Parrinello-Rahman algorithm, but now with the correct simulation box -shape from the first fix. - -This fix can be used with dynamic groups as defined by the -"group"_group.html command. Likewise it can be used with groups to -which atoms are added or deleted over time, e.g. a deposition -simulation. However, the conservation properties of the thermostat -and barostat are defined for systems with a static set of atoms. You -may observe odd behavior if the atoms in a group vary dramatically -over time or the atom count becomes very small. - -[Related commands:] - -"fix nve"_fix_nve.html, "fix_modify"_fix_modify.html, -"run_style"_run_style.html - -[Default:] - -The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = -ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, -cauchystat = no, -scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and -not coupled to barostat, otherwise no. - -:line - -:link(nc-Martyna) -[(Martyna)] Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994). - -:link(nc-Parrinello) -[(Parrinello)] Parrinello and Rahman, J Appl Phys, 52, 7182 (1981). - -:link(nc-Tuckerman) -[(Tuckerman)] Tuckerman, Alejandre, Lopez-Rendon, Jochim, and -Martyna, J Phys A: Math Gen, 39, 5629 (2006). - -:link(nc-Shinoda) -[(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004). - -:link(nc-Miller) -[(Miller)] Miller, Tadmor, Gibson, Bernstein and Pavia, J Chem Phys, -144, 184107 (2016). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3182c8605e..cd17e11547 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -307,6 +307,8 @@ cartesian CasP Caswell Cates +cauchy +cauchystat Cavium Cawkwell cbecker @@ -773,6 +775,7 @@ equi equil equilibrate equilibrated +equilibrates equilibrating equilibration Equilibria @@ -2115,6 +2118,7 @@ pathangle Patomtrans Pattnaik Pavese +Pavia Paxton pbc pc @@ -2173,6 +2177,7 @@ piecewise Pieniazek Pieter pimd +Piola Pisarev Pishevar Pitera