From 2411d53ffe34828e6d40be83f2e656da4c95abcd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 30 Aug 2010 20:49:28 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4629
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 .../log.comb.Cu2O.elastic.15Jan10.linux.1     | 313 ++++++++++++++++++
 .../log.comb.Cu2O.elastic.15Jan10.linux.4     | 313 ++++++++++++++++++
 2 files changed, 626 insertions(+)
 create mode 100644 examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.1
 create mode 100644 examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.4

diff --git a/examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.1 b/examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.1
new file mode 100644
index 0000000000..deb2c4ddcb
--- /dev/null
+++ b/examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.1
@@ -0,0 +1,313 @@
+LAMMPS (3 Sep 2010)
+# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data	data.Cu2O
+  triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
+  1 by 1 by 1 processor grid
+  1296 atoms
+mass		1 63.54
+group    	type1 type 1
+864 atoms in group type1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+mass		2 16.00
+group    	type2 type 2
+432 atoms in group type2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+velocity	all create 1.0 277387
+
+pair_style	comb
+pair_coeff	* * ffield.comb Cu O
+
+neighbor	0.5 bin
+neigh_modify	every 20 delay 0 check no
+
+timestep        0.00020
+
+thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol 
+thermo_modify	norm yes
+thermo		1
+fix   		1 all nve
+fix   	 	2 all qeq/comb 1 0.0001
+
+dump		1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
+dump_modify	1 element Cu O
+
+run		2
+Memory usage per processor = 5.52723 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
+       0            1   -3.8383547   -3.8384838   -1.1478494   -2.6906344    0.7242049   -1.4484098        25.62        25.62        25.62    16816.568 
+       1   0.99888603   -3.8382346   -3.8383636  -0.98190731   -2.8564563   0.72420559   -1.4484112        25.62        25.62        25.62    16816.568 
+       2   0.99630818   -3.8382357   -3.8383643  -0.98190247   -2.8564619   0.72420633   -1.4484127        25.62        25.62        25.62    16816.568 
+Loop time of 1.064 on 1 procs for 2 steps with 1296 atoms
+
+Pair  time (%) = 0.310581 (29.1899)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000265837 (0.0249846)
+Outpt time (%) = 0.0163434 (1.53603)
+Other time (%) = 0.736811 (69.2491)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+unfix   	1
+fix		1 all box/relax aniso 0.0 vmax 0.001
+minimize	1.0e-14  1.0e-20  1000  10000
+Memory usage per processor = 6.73806 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
+       2   0.99630818   -3.8450156   -3.8451443   -0.9730989   -2.8720454   0.72420633   -1.4484127        25.62        25.62        25.62    16816.568 
+       3   0.99630818   -3.8450363    -3.845165  -0.96980248   -2.8753625   0.72420633   -1.4484127     25.59438    25.594381     25.59438     16766.17 
+       4   0.99630818   -3.8450363    -3.845165  -0.96980248   -2.8753625   0.72420633   -1.4484127     25.59438    25.594381     25.59438     16766.17 
+Loop time of 2.39681 on 1 procs for 2 steps with 1296 atoms
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+        -3.84514426755     -3.84516502572     -3.84516502572
+  Force two-norm initial, final = 14.0246 26.0583
+  Force max component initial, final = 8.0711 15.031
+  Final line search alpha, max atom move = 1.62425e-08 2.44141e-07
+  Iterations, force evaluations = 2 14
+
+Pair  time (%) = 2.37359 (99.0313)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0015769 (0.0657916)
+Outpt time (%) = 0.00819993 (0.342118)
+Other time (%) = 0.0134406 (0.56077)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+min_modify	dmax 0.2 line quadratic
+
+unfix		1
+fix   		1 all nve
+run		1
+Memory usage per processor = 5.70388 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
+       4   0.99630818   -3.8450363    -3.845165  -0.96980248   -2.8753625   0.72228138   -1.4445628     25.59438    25.594381     25.59438     16766.17 
+       5   0.99306597   -3.8417666   -3.8418949  -0.98313581   -2.8587591   0.72228116   -1.4445623     25.59438    25.594381     25.59438     16766.17 
+Loop time of 0.485355 on 1 procs for 1 steps with 1296 atoms
+
+Pair  time (%) = 0.158844 (32.7274)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.000106812 (0.0220069)
+Outpt time (%) = 0.0082612 (1.70209)
+Other time (%) = 0.318143 (65.5485)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+unfix  		1
+unfix  		2
+undump	  	1
+
+### copy lines after this to any input script for elastic calculations ###
+## 		Elastic constants calculations: strain box, measure box stress
+##		strain x, measure s_x, s_y, s_z, s_yz:
+##                calculates C11, C12, C13 and C14
+
+fix  		2 all deform 1 x scale 1.0001 remap x 
+compute   	perfx all stress/atom pair
+compute   	fx all reduce sum 		c_perfx[1] c_perfx[2] c_perfx[3] 		c_perfx[4] c_perfx[5] c_perfx[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
+run		10
+Memory usage per processor = 5.70462 Mbytes
+Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 
+       5     25.59438    25.594381     25.59438            0            0            0    -23857114    -23854049    -23856106   -45004.045   -67738.311   -60623.333 
+       6    25.594636    25.594381     25.59438            0            0            0    -23857114    -23854049    -23856106   -45004.045   -67738.311   -60623.333 
+       7    25.594892    25.594381     25.59438            0            0            0    -23528057    -23833077    -23835134   -45002.969   -67736.917   -60617.909 
+       8    25.595148    25.594381     25.59438            0            0            0    -23199001    -23812111    -23814168   -45001.894   -67735.524   -60612.485 
+       9    25.595404    25.594381     25.59438            0            0            0    -22869945    -23791151    -23793208   -45000.819   -67734.132   -60607.061 
+      10     25.59566    25.594381     25.59438            0            0            0    -22540889    -23770196    -23772253   -44999.745    -67732.74   -60601.638 
+      11    25.595916    25.594381     25.59438            0            0            0    -22211833    -23749246    -23751303   -44998.671   -67731.349   -60596.215 
+      12    25.596172    25.594381     25.59438            0            0            0    -21882777    -23728302    -23730359   -44997.598   -67729.957   -60590.792 
+      13    25.596428    25.594381     25.59438            0            0            0    -21553721    -23707363    -23709420   -44996.525   -67728.565   -60585.369 
+      14    25.596684    25.594381     25.59438            0            0            0    -21224666    -23686430    -23688487   -44995.452   -67727.173   -60579.947 
+      15     25.59694    25.594381     25.59438            0            0            0    -20895611    -23665502    -23667559    -44994.38   -67725.781   -60574.526 
+Loop time of 1.7195 on 1 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 1.71178 (99.5509)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00128412 (0.07468)
+Outpt time (%) = 0.00570416 (0.331734)
+Other time (%) = 0.000734329 (0.042706)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+##		strain z, measure s_z: calculates C33
+
+fix  		2 all deform 1 z scale 1.0001 remap x 
+compute   	perfz all stress/atom pair
+compute   	fz all reduce sum 		c_perfz[1] c_perfz[2] c_perfz[3] 		c_perfz[4] c_perfz[5] c_perfz[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
+run		10
+Memory usage per processor = 6.22171 Mbytes
+Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 
+      15     25.59694    25.594381     25.59438            0            0            0    -20566556    -23644580    -23646637   -44993.307   -67724.389   -60569.104 
+      16     25.59694    25.594381    25.594636            0            0            0    -20566556    -23644580    -23646637   -44993.307   -67724.389   -60569.104 
+      17     25.59694    25.594381    25.594892            0            0            0    -20545637    -23623603    -23317633   -44987.612   -67722.996   -60567.985 
+      18     25.59694    25.594381    25.595148            0            0            0    -20524723    -23602632    -22988629   -44981.918   -67721.603   -60566.866 
+      19     25.59694    25.594381    25.595404            0            0            0    -20503815    -23581667    -22659626   -44976.224   -67720.211   -60565.747 
+      20     25.59694    25.594381     25.59566            0            0            0    -20482913    -23560707    -22330623    -44970.53   -67718.818   -60564.629 
+      21     25.59694    25.594381    25.595916            0            0            0    -20462016    -23539752    -22001619   -44964.836   -67717.425    -60563.51 
+      22     25.59694    25.594381    25.596172            0            0            0    -20441124    -23518803    -21672616   -44959.142   -67716.033   -60562.392 
+      23     25.59694    25.594381    25.596428            0            0            0    -20420238    -23497859    -21343613   -44953.449    -67714.64   -60561.274 
+      24     25.59694    25.594381    25.596683            0            0            0    -20399358    -23476921    -21014611   -44947.755   -67713.247   -60560.156 
+      25     25.59694    25.594381    25.596939            0            0            0    -20378483    -23455988    -20685608   -44942.062   -67711.854   -60559.038 
+Loop time of 1.71667 on 1 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 1.70889 (99.5472)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00131202 (0.0764282)
+Outpt time (%) = 0.0057714 (0.336198)
+Other time (%) = 0.000689268 (0.0401515)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+##		strain yz, measure s_yz: calculates C44
+
+fix  		2 all deform 1 yz erate 0.0001 remap x 
+compute   	perfyz all stress/atom pair
+compute   	fyz all reduce sum 		c_perfyz[1] c_perfyz[2] c_perfyz[3] 		c_perfyz[4] c_perfyz[5] c_perfyz[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
+run		10
+Memory usage per processor = 6.7388 Mbytes
+Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 
+      25     25.59694    25.594381    25.596939            0            0            0    -20357613    -23435061    -20356606   -44936.368   -67710.462    -60557.92 
+      26     25.59694    25.594381    25.596939            0            0 5.1193879e-07    -20357613    -23435061    -20356606   -44936.368   -67710.462    -60557.92 
+      27     25.59694    25.594381    25.596939            0            0 1.0238776e-06    -20357613    -23435061    -20356606   -44936.362   -67710.456   -60293.521 
+      28     25.59694    25.594381    25.596939            0            0 1.5358164e-06    -20357613    -23435061    -20356606   -44936.356   -67710.451   -60029.122 
+      29     25.59694    25.594381    25.596939            0            0 2.0477552e-06    -20357613    -23435061    -20356606    -44936.35   -67710.445   -59764.724 
+      30     25.59694    25.594381    25.596939            0            0 2.5596939e-06    -20357613    -23435061    -20356606   -44936.344   -67710.439   -59500.325 
+      31     25.59694    25.594381    25.596939            0            0 3.0716327e-06    -20357613    -23435061    -20356606   -44936.338   -67710.434   -59235.927 
+      32     25.59694    25.594381    25.596939            0            0 3.5835715e-06    -20357613    -23435061    -20356606   -44936.332   -67710.428   -58971.528 
+      33     25.59694    25.594381    25.596939            0            0 4.0955103e-06    -20357613    -23435061    -20356606   -44936.326   -67710.422   -58707.129 
+      34     25.59694    25.594381    25.596939            0            0 4.6074491e-06    -20357613    -23435061    -20356606    -44936.32   -67710.417   -58442.731 
+      35     25.59694    25.594381    25.596939            0            0 5.1193879e-06    -20357613    -23435061    -20356606   -44936.314   -67710.411   -58178.332 
+Loop time of 1.71205 on 1 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 1.70438 (99.5522)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00127506 (0.0744759)
+Outpt time (%) = 0.00565863 (0.330518)
+Other time (%) = 0.000732899 (0.0428083)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+##		strain xy, measure s_xy: calculates C66
+
+fix  		2 all deform 1 xy erate 0.0001 remap x 
+compute   	perfxy all stress/atom pair
+compute   	fxy all reduce sum 		c_perfxy[1] c_perfxy[2] c_perfxy[3] 		c_perfxy[4] c_perfxy[5] c_perfxy[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
+run		10
+Memory usage per processor = 7.25589 Mbytes
+Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 
+      35     25.59694    25.594381    25.596939            0            0 5.1193879e-06    -20357613    -23435061    -20356606   -44936.308   -67710.405   -57913.934 
+      36     25.59694    25.594381    25.596939 5.1188761e-07            0 5.1193879e-06    -20357613    -23435061    -20356606   -44936.308   -67710.405   -57913.934 
+      37     25.59694    25.594381    25.596939 1.0237752e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -44671.971   -67710.401   -57913.926 
+      38     25.59694    25.594381    25.596939 1.5356628e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -44407.634   -67710.396   -57913.919 
+      39     25.59694    25.594381    25.596939 2.0475505e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -44143.297   -67710.391   -57913.912 
+      40     25.59694    25.594381    25.596939 2.5594381e-06            0 5.1193879e-06    -20357613    -23435061    -20356606    -43878.96   -67710.387   -57913.904 
+      41     25.59694    25.594381    25.596939 3.0713257e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -43614.623   -67710.382   -57913.897 
+      42     25.59694    25.594381    25.596939 3.5832133e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -43350.286   -67710.377    -57913.89 
+      43     25.59694    25.594381    25.596939 4.0951009e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -43085.949   -67710.373   -57913.882 
+      44     25.59694    25.594381    25.596939 4.6069885e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -42821.612   -67710.368   -57913.875 
+      45     25.59694    25.594381    25.596939 5.1188761e-06            0 5.1193879e-06    -20357613    -23435061    -20356606   -42557.275   -67710.364   -57913.867 
+Loop time of 1.7109 on 1 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 1.70326 (99.5534)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00131345 (0.0767695)
+Outpt time (%) = 0.00562835 (0.32897)
+Other time (%) = 0.000699759 (0.0409)
+
+Nlocal:    1296 ave 1296 max 1296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    8243 ave 8243 max 8243 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 810432 ave 810432 max 810432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.4 b/examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.4
new file mode 100644
index 0000000000..c2ca70266d
--- /dev/null
+++ b/examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.4
@@ -0,0 +1,313 @@
+LAMMPS (3 Sep 2010)
+# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data	data.Cu2O
+  triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
+  1 by 2 by 2 processor grid
+  1296 atoms
+mass		1 63.54
+group    	type1 type 1
+864 atoms in group type1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+mass		2 16.00
+group    	type2 type 2
+432 atoms in group type2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+velocity	all create 1.0 277387
+
+pair_style	comb
+pair_coeff	* * ffield.comb Cu O
+
+neighbor	0.5 bin
+neigh_modify	every 20 delay 0 check no
+
+timestep        0.00020
+
+thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol 
+thermo_modify	norm yes
+thermo		1
+fix   		1 all nve
+fix   	 	2 all qeq/comb 1 0.0001
+
+dump		1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
+dump_modify	1 element Cu O
+
+run		2
+Memory usage per processor = 2.89174 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
+       0            1   -3.8383547   -3.8384838   -1.1478494   -2.6906344   0.72501347   -1.4500269        25.62        25.62        25.62    16816.568 
+       1   0.99832002   -3.8339935   -3.8341225  -0.98125918   -2.8528633   0.72501464   -1.4500293        25.62        25.62        25.62    16816.568 
+       2   0.99477246    -3.833995   -3.8341235  -0.98125151    -2.852872   0.72501544   -1.4500309        25.62        25.62        25.62    16816.568 
+Loop time of 0.302293 on 4 procs for 2 steps with 1296 atoms
+
+Pair  time (%) = 0.0756903 (25.0387)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00135875 (0.44948)
+Outpt time (%) = 0.0158879 (5.25578)
+Other time (%) = 0.209356 (69.256)
+
+Nlocal:    324 ave 324 max 324 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    4943 ave 4943 max 4943 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 202608 max 202608 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+unfix   	1
+fix		1 all box/relax aniso 0.0 vmax 0.001
+minimize	1.0e-14  1.0e-20  1000  10000
+Memory usage per processor = 3.99788 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
+       2   0.99477246   -3.8448341   -3.8449626  -0.96674173   -2.8782209   0.72501544   -1.4500309        25.62        25.62        25.62    16816.568 
+       3   0.99477246   -3.8448548   -3.8449833  -0.96344503   -2.8815383   0.72501544   -1.4500309    25.594519    25.594381     25.59438    16766.261 
+       4   0.99477246   -3.8448548   -3.8449833  -0.96344503   -2.8815383   0.72501544   -1.4500309    25.594519    25.594381     25.59438    16766.261 
+Loop time of 0.618137 on 4 procs for 2 steps with 1296 atoms
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+        -3.84496260627     -3.84498329042     -3.84498329042
+  Force two-norm initial, final = 13.8905 26.158
+  Force max component initial, final = 7.99491 15.1021
+  Final line search alpha, max atom move = 1.61661e-08 2.44141e-07
+  Iterations, force evaluations = 2 14
+
+Pair  time (%) = 0.581762 (94.1155)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0172943 (2.79782)
+Outpt time (%) = 0.00802553 (1.29834)
+Other time (%) = 0.0110546 (1.78837)
+
+Nlocal:    324 ave 331 max 321 min
+Histogram: 1 2 0 0 0 0 0 0 0 1
+Nghost:    4943 ave 4946 max 4936 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 207074 max 200694 min
+Histogram: 1 2 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+min_modify	dmax 0.2 line quadratic
+
+unfix		1
+fix   		1 all nve
+run		1
+Memory usage per processor = 3.05046 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 
+       4   0.99477246   -3.8448548   -3.8449833  -0.96344503   -2.8815383   0.72197228   -1.4439446    25.594519    25.594381     25.59438    16766.261 
+       5   0.99149979   -3.8392768   -3.8394049  -0.98404207   -2.8553628   0.72197172   -1.4439434    25.594519    25.594381     25.59438    16766.261 
+Loop time of 0.155628 on 4 procs for 1 steps with 1296 atoms
+
+Pair  time (%) = 0.038851 (24.964)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.00137854 (0.885788)
+Outpt time (%) = 0.00802672 (5.15762)
+Other time (%) = 0.107372 (68.9926)
+
+Nlocal:    324 ave 333 max 320 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+Nghost:    4943 ave 4947 max 4934 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 208350 max 200056 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+unfix  		1
+unfix  		2
+undump	  	1
+
+### copy lines after this to any input script for elastic calculations ###
+## 		Elastic constants calculations: strain box, measure box stress
+##		strain x, measure s_x, s_y, s_z, s_yz:
+##                calculates C11, C12, C13 and C14
+
+fix  		2 all deform 1 x scale 1.0001 remap x 
+compute   	perfx all stress/atom pair
+compute   	fx all reduce sum 		c_perfx[1] c_perfx[2] c_perfx[3] 		c_perfx[4] c_perfx[5] c_perfx[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
+run		10
+Memory usage per processor = 3.13614 Mbytes
+Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 
+       5    25.594519    25.594381     25.59438            0            0            0    -23724410    -23883493    -23885444    -20160.95   -69579.475   -62193.626 
+       6    25.594775    25.594381     25.59438            0            0            0    -23724410    -23883493    -23885444    -20160.95   -69579.475   -62193.626 
+       7    25.595031    25.594381     25.59438            0            0            0    -23395283    -23862565    -23864516   -20160.062   -69578.026   -62188.255 
+       8    25.595287    25.594381     25.59438            0            0            0    -23066156    -23841642    -23843593   -20159.175   -69576.577   -62182.884 
+       9    25.595543    25.594381     25.59438            0            0            0    -22737029    -23820724    -23822676   -20158.289   -69575.129   -62177.513 
+      10    25.595799    25.594381     25.59438            0            0            0    -22407903    -23799813    -23801764   -20157.402   -69573.681   -62172.142 
+      11    25.596055    25.594381     25.59438            0            0            0    -22078776    -23778906    -23780858   -20156.517   -69572.234   -62166.772 
+      12     25.59631    25.594381     25.59438            0            0            0    -21749650    -23758005    -23759957   -20155.632   -69570.785   -62161.402 
+      13    25.596566    25.594381     25.59438            0            0            0    -21420524    -23737110    -23739061   -20154.747   -69569.337   -62156.032 
+      14    25.596822    25.594381     25.59438            0            0            0    -21091398    -23716220    -23718171   -20153.862   -69567.889   -62150.663 
+      15    25.597078    25.594381     25.59438            0            0            0    -20762272    -23695335    -23697287   -20152.978   -69566.441   -62145.294 
+Loop time of 0.439809 on 4 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 0.416488 (94.6973)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0145276 (3.30316)
+Outpt time (%) = 0.0083735 (1.90389)
+Other time (%) = 0.00042069 (0.0956527)
+
+Nlocal:    324 ave 333 max 319 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    4943 ave 4948 max 4934 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 208350 max 199418 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+##		strain z, measure s_z: calculates C33
+
+fix  		2 all deform 1 z scale 1.0001 remap x 
+compute   	perfz all stress/atom pair
+compute   	fz all reduce sum 		c_perfz[1] c_perfz[2] c_perfz[3] 		c_perfz[4] c_perfz[5] c_perfz[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
+run		10
+Memory usage per processor = 3.6102 Mbytes
+Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 
+      15    25.597078    25.594381     25.59438            0            0            0    -20433146    -23674456    -23676408   -20152.093   -69564.993   -62139.926 
+      16    25.597078    25.594381    25.594636            0            0            0    -20433146    -23674456    -23676408   -20152.093   -69564.993   -62139.926 
+      17    25.597078    25.594381    25.594892            0            0            0    -20412271    -23653520    -23347338   -20146.609   -69563.544    -62138.81 
+      18    25.597078    25.594381    25.595148            0            0            0    -20391400    -23632589    -23018268   -20141.125   -69562.096   -62137.694 
+      19    25.597078    25.594381    25.595404            0            0            0    -20370536    -23611663    -22689199   -20135.641   -69560.647   -62136.578 
+      20    25.597078    25.594381     25.59566            0            0            0    -20349676    -23590743    -22360130   -20130.158   -69559.199   -62135.463 
+      21    25.597078    25.594381    25.595916            0            0            0    -20328823    -23569829    -22031061   -20124.674   -69557.751   -62134.347 
+      22    25.597078    25.594381    25.596172            0            0            0    -20307974    -23548920    -21701992   -20119.191   -69556.303   -62133.232 
+      23    25.597078    25.594381    25.596428            0            0            0    -20287132    -23528016    -21372923   -20113.708   -69554.855   -62132.117 
+      24    25.597078    25.594381    25.596683            0            0            0    -20266294    -23507118    -21043854   -20108.225   -69553.407   -62131.002 
+      25    25.597078    25.594381    25.596939            0            0            0    -20245462    -23486225    -20714786   -20102.742   -69551.959   -62129.888 
+Loop time of 0.43941 on 4 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 0.416375 (94.7578)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.014272 (3.24799)
+Outpt time (%) = 0.00834334 (1.89876)
+Other time (%) = 0.000419438 (0.0954548)
+
+Nlocal:    324 ave 333 max 319 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    4943 ave 4948 max 4934 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 208350 max 199418 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+##		strain yz, measure s_yz: calculates C44
+
+fix  		2 all deform 1 yz erate 0.0001 remap x 
+compute   	perfyz all stress/atom pair
+compute   	fyz all reduce sum 		c_perfyz[1] c_perfyz[2] c_perfyz[3] 		c_perfyz[4] c_perfyz[5] c_perfyz[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
+run		10
+Memory usage per processor = 4.08426 Mbytes
+Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 
+      25    25.597078    25.594381    25.596939            0            0            0    -20224636    -23465338    -20385718   -20097.259   -69550.511   -62128.772 
+      26    25.597078    25.594381    25.596939            0            0 5.1193879e-07    -20224636    -23465338    -20385718   -20097.259   -69550.511   -62128.772 
+      27    25.597078    25.594381    25.596939            0            0 1.0238776e-06    -20224636    -23465338    -20385718   -20097.253   -69550.506   -61864.414 
+      28    25.597078    25.594381    25.596939            0            0 1.5358164e-06    -20224636    -23465338    -20385718   -20097.246   -69550.501   -61600.055 
+      29    25.597078    25.594381    25.596939            0            0 2.0477552e-06    -20224636    -23465338    -20385718    -20097.24   -69550.497   -61335.697 
+      30    25.597078    25.594381    25.596939            0            0 2.5596939e-06    -20224636    -23465338    -20385718   -20097.233   -69550.492   -61071.338 
+      31    25.597078    25.594381    25.596939            0            0 3.0716327e-06    -20224636    -23465338    -20385718   -20097.227   -69550.487    -60806.98 
+      32    25.597078    25.594381    25.596939            0            0 3.5835715e-06    -20224636    -23465338    -20385718   -20097.221   -69550.482   -60542.621 
+      33    25.597078    25.594381    25.596939            0            0 4.0955103e-06    -20224636    -23465338    -20385718   -20097.214   -69550.478   -60278.263 
+      34    25.597078    25.594381    25.596939            0            0 4.6074491e-06    -20224636    -23465338    -20385718   -20097.208   -69550.473   -60013.904 
+      35    25.597078    25.594381    25.596939            0            0 5.1193879e-06    -20224636    -23465338    -20385718   -20097.202   -69550.468   -59749.545 
+Loop time of 0.439943 on 4 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 0.416448 (94.6597)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0145466 (3.30647)
+Outpt time (%) = 0.00852597 (1.93797)
+Other time (%) = 0.000421703 (0.0958541)
+
+Nlocal:    324 ave 333 max 319 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    4943 ave 4948 max 4934 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 208350 max 199418 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0
+
+##		strain xy, measure s_xy: calculates C66
+
+fix  		2 all deform 1 xy erate 0.0001 remap x 
+compute   	perfxy all stress/atom pair
+compute   	fxy all reduce sum 		c_perfxy[1] c_perfxy[2] c_perfxy[3] 		c_perfxy[4] c_perfxy[5] c_perfxy[6]
+thermo_style	custom  step lx ly lz xy xz yz 		c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
+run		10
+Memory usage per processor = 4.55832 Mbytes
+Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 
+      35    25.597078    25.594381    25.596939            0            0 5.1193879e-06    -20224636    -23465338    -20385718   -20097.195   -69550.464   -59485.187 
+      36    25.597078    25.594381    25.596939 5.1188762e-07            0 5.1193879e-06    -20224636    -23465338    -20385718   -20097.195   -69550.464   -59485.187 
+      37    25.597078    25.594381    25.596939 1.0237752e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -19832.901   -69550.459   -59485.179 
+      38    25.597078    25.594381    25.596939 1.5356628e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -19568.607   -69550.454   -59485.171 
+      39    25.597078    25.594381    25.596939 2.0475505e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -19304.313    -69550.45   -59485.164 
+      40    25.597078    25.594381    25.596939 2.5594381e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -19040.019   -69550.445   -59485.156 
+      41    25.597078    25.594381    25.596939 3.0713257e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -18775.724    -69550.44   -59485.148 
+      42    25.597078    25.594381    25.596939 3.5832133e-06            0 5.1193879e-06    -20224636    -23465338    -20385718    -18511.43   -69550.436    -59485.14 
+      43    25.597078    25.594381    25.596939 4.0951009e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -18247.136   -69550.431   -59485.133 
+      44    25.597078    25.594381    25.596939 4.6069885e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -17982.842   -69550.427   -59485.125 
+      45    25.597078    25.594381    25.596939 5.1188762e-06            0 5.1193879e-06    -20224636    -23465338    -20385718   -17718.547   -69550.422   -59485.117 
+Loop time of 0.442952 on 4 procs for 10 steps with 1296 atoms
+
+Pair  time (%) = 0.418331 (94.4416)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0153323 (3.46139)
+Outpt time (%) = 0.00885028 (1.99802)
+Other time (%) = 0.000438392 (0.0989706)
+
+Nlocal:    324 ave 333 max 319 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    4943 ave 4948 max 4934 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 202608 ave 208350 max 199418 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 810432
+Ave neighs/atom = 625.333
+Neighbor list builds = 0
+Dangerous builds = 0