Commit 2411d53f authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4629 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 42c06781

examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.1

0 → 100644
+313 −0
Original line number Diff line number Diff line 
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

examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.4

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