From 63802b7688c752c616bad7ece5f80d83f76e7c56 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 22 Jul 2015 15:26:43 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13674 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/diffraction/BulkNi.in | 35 + examples/USER/diffraction/Output/BulkNi.in | 35 + .../Output/bulkNi.hist.xrd.correct | 204 + .../diffraction/Output/bulkNi.log.correct | 63 + .../Output/bulkNi_001.saed.0.vtk.correct | 17966 ++++++++++++++++ .../Output/bulkNi_001.saed.0_VisIt_Image.png | Bin 0 -> 91543 bytes examples/USER/diffraction/Output/log.cite | 26 + examples/USER/diffraction/README | 88 + 8 files changed, 18417 insertions(+) create mode 100644 examples/USER/diffraction/BulkNi.in create mode 100644 examples/USER/diffraction/Output/BulkNi.in create mode 100644 examples/USER/diffraction/Output/bulkNi.hist.xrd.correct create mode 100644 examples/USER/diffraction/Output/bulkNi.log.correct create mode 100644 examples/USER/diffraction/Output/bulkNi_001.saed.0.vtk.correct create mode 100644 examples/USER/diffraction/Output/bulkNi_001.saed.0_VisIt_Image.png create mode 100644 examples/USER/diffraction/Output/log.cite create mode 100644 examples/USER/diffraction/README diff --git a/examples/USER/diffraction/BulkNi.in b/examples/USER/diffraction/BulkNi.in new file mode 100644 index 0000000000..1bf71c4daf --- /dev/null +++ b/examples/USER/diffraction/BulkNi.in @@ -0,0 +1,35 @@ +variable A string bulkNi +log $A.log + +boundary p p p + +units metal +timestep 0.001 + +lattice fcc 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +create_atoms 1 box + +pair_style none +mass * 58.71 +atom_modify sort 0 0 + +compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo + +compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 & + dR_Ewald 0.05 echo manual + +fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] & + mode vector file $A.hist.xrd + +fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed + + +dump 1 all custom 1 $A.dump id x y z +run 0 + +unfix 1 +unfix 2 +uncompute XRD +uncompute SAED diff --git a/examples/USER/diffraction/Output/BulkNi.in b/examples/USER/diffraction/Output/BulkNi.in new file mode 100644 index 0000000000..8315e57750 --- /dev/null +++ b/examples/USER/diffraction/Output/BulkNi.in @@ -0,0 +1,35 @@ +variable A string bulkNi +log $A.log + +boundary p p p + +units metal +timestep 0.001 + +lattice fcc 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +create_atoms 1 box + +pair_style none +mass * 58.71 +atom_modify sort 0 0 + +compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo + +compute SAED all saed 0.0251 Ni Kmax 0.85 & + Zone 0 0 0 c 0.025 0.025 0.025 & + dR_Ewald 0.01 echo manual + +fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] & + mode vector file $A.hist.xrd + +fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed + +dump 1 all custom 1 $A.dump id x y z +run 0 + +unfix 1 +unfix 2 +uncompute XRD +uncompute SAED diff --git a/examples/USER/diffraction/Output/bulkNi.hist.xrd.correct b/examples/USER/diffraction/Output/bulkNi.hist.xrd.correct new file mode 100644 index 0000000000..b2c1eb9e32 --- /dev/null +++ b/examples/USER/diffraction/Output/bulkNi.hist.xrd.correct @@ -0,0 +1,204 @@ +# Histogrammed data for fix 1 +# TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value +# Bin Coord Count Count/Total +0 200 2.11404e+09 0 40.0105 79.9779 +1 40.1 3.06101e-21 1.44795e-30 +2 40.3 1.30992e-21 6.19629e-31 +3 40.5 2.98726e-21 1.41306e-30 +4 40.7 9.05005e-22 4.28094e-31 +5 40.9 1.1445e-21 5.41384e-31 +6 41.1 3.04226e-21 1.43908e-30 +7 41.3 1.60531e-21 7.59359e-31 +8 41.5 1.14896e-21 5.43489e-31 +9 41.7 7.59155e-21 3.59102e-30 +10 41.9 1.66096e-21 7.85684e-31 +11 42.1 3.78317e-21 1.78955e-30 +12 42.3 4.20832e-21 1.99066e-30 +13 42.5 2.20707e-21 1.04401e-30 +14 42.7 1.36704e-21 6.4665e-31 +15 42.9 1.6698e-21 7.89864e-31 +16 43.1 4.3614e-21 2.06307e-30 +17 43.3 1.40184e-21 6.63112e-31 +18 43.5 1.10104e-21 5.20826e-31 +19 43.7 9.01097e-21 4.26245e-30 +20 43.9 1.47616e-21 6.98269e-31 +21 44.1 2.10253e-21 9.94555e-31 +22 44.3 2.59795e-21 1.22891e-30 +23 44.5 1.22201e+09 0.578046 +24 44.7 1.23743e-21 5.85339e-31 +25 44.9 3.9512e-21 1.86903e-30 +26 45.1 1.6662e-21 7.88163e-31 +27 45.3 1.87555e-21 8.87188e-31 +28 45.5 7.78421e-22 3.68216e-31 +29 45.7 2.56826e-21 1.21486e-30 +30 45.9 1.28976e-21 6.10092e-31 +31 46.1 2.44543e-21 1.15676e-30 +32 46.3 6.65824e-21 3.14954e-30 +33 46.5 1.0233e-20 4.84049e-30 +34 46.7 9.00075e-22 4.25762e-31 +35 46.9 2.32255e-21 1.09864e-30 +36 47.1 6.14619e-21 2.90732e-30 +37 47.3 3.37255e-21 1.59531e-30 +38 47.5 2.90858e-21 1.37584e-30 +39 47.7 2.52643e-21 1.19507e-30 +40 47.9 2.2425e-21 1.06077e-30 +41 48.1 2.0611e-21 9.74959e-31 +42 48.3 3.02792e-21 1.43229e-30 +43 48.5 4.569e-21 2.16127e-30 +44 48.7 1.36212e-21 6.4432e-31 +45 48.9 2.3294e-21 1.10188e-30 +46 49.1 1.25221e-20 5.92332e-30 +47 49.3 4.08541e-21 1.93252e-30 +48 49.5 1.40201e-21 6.6319e-31 +49 49.7 1.42613e-21 6.74603e-31 +50 49.9 2.43896e-21 1.1537e-30 +51 50.1 2.04129e-21 9.65589e-31 +52 50.3 2.20722e-21 1.04408e-30 +53 50.5 8.97318e-22 4.24458e-31 +54 50.7 1.33863e-21 6.33211e-31 +55 50.9 5.85528e-21 2.76972e-30 +56 51.1 2.165e-21 1.02411e-30 +57 51.3 2.81994e-21 1.33392e-30 +58 51.5 1.28923e-21 6.09844e-31 +59 51.7 1.47388e-20 6.97188e-30 +60 51.9 5.68489e+08 0.268912 +61 52.1 2.83688e-21 1.34193e-30 +62 52.3 4.83659e-21 2.28785e-30 +63 52.5 9.80481e-22 4.63796e-31 +64 52.7 1.58455e-21 7.49539e-31 +65 52.9 1.41338e-21 6.68571e-31 +66 53.1 7.3765e-21 3.4893e-30 +67 53.3 1.64796e-21 7.79532e-31 +68 53.5 8.93791e-22 4.22789e-31 +69 53.7 3.99056e-21 1.88765e-30 +70 53.9 5.52716e-21 2.61451e-30 +71 54.1 2.82704e-21 1.33727e-30 +72 54.3 1.84486e-21 8.72672e-31 +73 54.5 1.81266e-21 8.57442e-31 +74 54.7 5.48984e-21 2.59685e-30 +75 54.9 7.84523e-22 3.71102e-31 +76 55.1 1.57143e-21 7.43331e-31 +77 55.3 2.54241e-21 1.20263e-30 +78 55.5 1.63581e-21 7.73785e-31 +79 55.7 7.65899e-21 3.62292e-30 +80 55.9 3.12447e-21 1.47797e-30 +81 56.1 3.95637e-21 1.87148e-30 +82 56.3 9.84993e-21 4.6593e-30 +83 56.5 1.71247e-21 8.10049e-31 +84 56.7 1.31922e-21 6.24028e-31 +85 56.9 1.80226e-21 8.52523e-31 +86 57.1 1.20821e-21 5.71519e-31 +87 57.3 2.49994e-21 1.18255e-30 +88 57.5 2.16549e-21 1.02434e-30 +89 57.7 4.12784e-21 1.95259e-30 +90 57.9 5.48851e-21 2.59622e-30 +91 58.1 5.63823e-21 2.66705e-30 +92 58.3 1.0585e-21 5.00701e-31 +93 58.5 1.79708e-21 8.5007e-31 +94 58.7 2.1958e-21 1.03868e-30 +95 58.9 1.45819e-21 6.89766e-31 +96 59.1 2.57536e-21 1.21822e-30 +97 59.3 1.60719e-21 7.60246e-31 +98 59.5 6.5472e-21 3.09701e-30 +99 59.7 2.07096e-21 9.79624e-31 +100 59.9 2.6863e-21 1.2707e-30 +101 60.1 9.15437e-21 4.33028e-30 +102 60.3 1.32576e-21 6.27121e-31 +103 60.5 6.43633e-21 3.04457e-30 +104 60.7 1.53423e-21 7.25737e-31 +105 60.9 1.65585e-21 7.83267e-31 +106 61.1 1.3262e-21 6.27329e-31 +107 61.3 1.19095e-21 5.63354e-31 +108 61.5 6.54555e-21 3.09623e-30 +109 61.7 1.60052e-21 7.57092e-31 +110 61.9 2.89841e-21 1.37103e-30 +111 62.1 5.64558e-21 2.67052e-30 +112 62.3 1.5428e-21 7.29791e-31 +113 62.5 4.63824e-21 2.19402e-30 +114 62.7 1.40301e-21 6.63666e-31 +115 62.9 3.78799e-21 1.79183e-30 +116 63.1 7.1128e-22 3.36456e-31 +117 63.3 8.35823e-22 3.95368e-31 +118 63.5 9.4629e-21 4.47622e-30 +119 63.7 2.28075e-21 1.07886e-30 +120 63.9 2.78324e-21 1.31655e-30 +121 64.1 2.47584e-21 1.17114e-30 +122 64.3 9.22547e-22 4.36391e-31 +123 64.5 2.14799e-21 1.01606e-30 +124 64.7 3.12863e-21 1.47993e-30 +125 64.9 1.68285e-21 7.96037e-31 +126 65.1 3.35452e-21 1.58678e-30 +127 65.3 3.32631e-21 1.57344e-30 +128 65.5 1.60713e-21 7.6022e-31 +129 65.7 1.73875e-21 8.22479e-31 +130 65.9 2.17604e-21 1.02933e-30 +131 66.1 7.56798e-21 3.57987e-30 +132 66.3 1.37838e-21 6.52016e-31 +133 66.5 1.51962e-21 7.18824e-31 +134 66.7 1.52794e-21 7.22761e-31 +135 66.9 2.59611e-21 1.22804e-30 +136 67.1 8.44384e-22 3.99418e-31 +137 67.3 4.97545e-21 2.35353e-30 +138 67.5 1.74409e-21 8.25005e-31 +139 67.7 1.0864e-21 5.13901e-31 +140 67.9 2.78129e-21 1.31563e-30 +141 68.1 2.79776e-21 1.32342e-30 +142 68.3 7.89266e-21 3.73345e-30 +143 68.5 1.92037e-21 9.08391e-31 +144 68.7 1.24465e-21 5.88756e-31 +145 68.9 1.13109e-21 5.35039e-31 +146 69.1 3.30078e-21 1.56136e-30 +147 69.3 1.69411e-21 8.01364e-31 +148 69.5 3.97153e-21 1.87865e-30 +149 69.7 2.17947e-21 1.03095e-30 +150 69.9 1.38947e-20 6.57257e-30 +151 70.1 3.63321e-21 1.71861e-30 +152 70.3 1.15347e-21 5.45625e-31 +153 70.5 9.98105e-22 4.72133e-31 +154 70.7 2.05654e-21 9.72803e-31 +155 70.9 1.02154e-21 4.83217e-31 +156 71.1 3.2996e-21 1.5608e-30 +157 71.3 8.58913e-22 4.06291e-31 +158 71.5 1.68647e-21 7.97747e-31 +159 71.7 5.59365e-21 2.64596e-30 +160 71.9 5.16255e-21 2.44203e-30 +161 72.1 1.22278e-21 5.78412e-31 +162 72.3 6.20724e-21 2.9362e-30 +163 72.5 4.35919e-21 2.06202e-30 +164 72.7 1.81512e-21 8.58606e-31 +165 72.9 2.90474e-21 1.37403e-30 +166 73.1 1.77488e-21 8.39571e-31 +167 73.3 1.03662e-21 4.9035e-31 +168 73.5 3.9255e-21 1.85688e-30 +169 73.7 1.42352e-21 6.73366e-31 +170 73.9 1.32264e-21 6.25646e-31 +171 74.1 1.00356e-21 4.74713e-31 +172 74.3 7.42958e-21 3.51441e-30 +173 74.5 4.42913e-22 2.09511e-31 +174 74.7 2.76147e-21 1.30626e-30 +175 74.9 1.0997e-21 5.20188e-31 +176 75.1 5.57998e-21 2.63949e-30 +177 75.3 1.06529e-21 5.03911e-31 +178 75.5 5.08497e-21 2.40534e-30 +179 75.7 3.74671e-21 1.7723e-30 +180 75.9 1.19614e-21 5.6581e-31 +181 76.1 5.02708e-22 2.37796e-31 +182 76.3 1.26833e-21 5.99957e-31 +183 76.5 3.23536e+08 0.153042 +184 76.7 2.10049e-21 9.93592e-31 +185 76.9 7.24942e-22 3.42919e-31 +186 77.1 1.59221e-21 7.53162e-31 +187 77.3 3.93047e-21 1.85923e-30 +188 77.5 2.50976e-21 1.18719e-30 +189 77.7 1.71235e-21 8.09991e-31 +190 77.9 4.51362e-21 2.13507e-30 +191 78.1 7.26497e-22 3.43654e-31 +192 78.3 2.50185e-21 1.18345e-30 +193 78.5 1.75672e-21 8.3098e-31 +194 78.7 4.01584e-22 1.89961e-31 +195 78.9 3.68006e-21 1.74078e-30 +196 79.1 6.27868e-21 2.97e-30 +197 79.3 4.54647e-21 2.15061e-30 +198 79.5 1.47372e-21 6.97114e-31 +199 79.7 1.35649e-21 6.41658e-31 +200 79.9 8.07703e-22 3.82067e-31 diff --git a/examples/USER/diffraction/Output/bulkNi.log.correct b/examples/USER/diffraction/Output/bulkNi.log.correct new file mode 100644 index 0000000000..cd1193d2d6 --- /dev/null +++ b/examples/USER/diffraction/Output/bulkNi.log.correct @@ -0,0 +1,63 @@ + +boundary p p p + +units metal +timestep 0.001 + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 2 by 2 by 4 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +pair_style none +mass * 58.71 +atom_modify sort 0 0 + +compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo + +compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 dR_Ewald 0.05 echo manual + +fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] mode vector file $A.hist.xrd +fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] mode vector file bulkNi.hist.xrd + +fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed +fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed + + +dump 1 all custom 1 $A.dump id x y z +dump 1 all custom 1 bulkNi.dump id x y z +run 0 +Memory usage per processor = 9.6642 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.30087e-05 on 16 procs for 0 steps with 32000 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 1.30087e-05 (100) + +Nlocal: 2000 ave 2200 max 1800 min +Histogram: 4 0 0 0 0 8 0 0 0 4 +Nghost: 370.75 ave 426 max 226 min +Histogram: 4 0 0 0 0 0 0 0 4 8 +Neighs: 0 ave 0 max 0 min +Histogram: 16 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +uncompute XRD +uncompute SAED + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/USER/diffraction/Output/bulkNi_001.saed.0.vtk.correct b/examples/USER/diffraction/Output/bulkNi_001.saed.0.vtk.correct new file mode 100644 index 0000000000..da4f7a9b80 --- /dev/null +++ b/examples/USER/diffraction/Output/bulkNi_001.saed.0.vtk.correct @@ -0,0 +1,17966 @@ +# vtk DataFile Version 3.0 c_SAED +Image data set +ASCII +DATASET STRUCTURED_POINTS +DIMENSIONS 4 67 67 +ASPECT_RATIO 0.025 0.025 0.025 +ORIGIN -0.025 -0.825 -0.825 +POINT_DATA 17956 +SCALARS intensity float +LOOKUP_TABLE default +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +-1 +1.24121e-05 +0.000185957 +1.24121e-05 +-1 +0.000109211 +0.00256143 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will see only where there was valid intensity data (if you +don't use Zone it will be a sphere).  But most intensity are low so color +the intensity by log scale. + +e) Select intensity plot + +Double click Pseudocolor; +Change Scale to Log; +Check Mimimum Limit; +Input non-zero minimum limit (i.e. 1); +Click Apply; +Click Dismiss; + +Note, clicking apply will change the scale automatically.  But unless +you have used Zone and a thin dR_Ewald you likely have lots of extra +data visualized that does not intersect the Ewald sphere.  Next, we +want to take a spherical slice to mimic the intersection of Ewald's +sphere with reciprocal space. + +f) Select intensity plot; +Click Operators->Slicing>Spherical Slice; +Double click Spherical Slice; +Change the origin/radius to represent the center of your Ewald sphere; + **(i.e. 39.84063 0 0) and radius (i.e. 39.84063) for lambda = 0.251 ** +Click Apply; +Click Dismiss; +Click Draw; + +This is the saed pattern, but we are not guaranteed to be aligned correctly +with the zone axis. + +g) On the menu bar... select Controls -> View; + +Change View Normal to the zone axis of choice (i.e. -1 0 0); +Adjust Up Vector if desired (i.e. 0 1 0); +Turn off Perspective view; +Click Apply; +Click Dismiss; + +*Note that for the primary x, y, and z zone axis you can use the drop +own Align to axis.  However, it is likely that there is a bunch of extra +annotations on the image that don't look appealing. + +h) On the menu bar... select Control-> Annotation; + +*Here you can change what is visualized along side the data and how +you display axis information.  I typically turn most all the display +information off. + +i) Save the image + +Click File-> Set save options +Click Save + +** Note, further fine tuning can be achieved by adjusing the color table and +max/min values **