Dear siesta users:
I have some problem when using SIESTA to calculate a big system with 540
atoms.
In principle, it is not easy to do such a big calculation with "diagon" not
"OrderN".
Anyway, I happened to succeed it once by using "diagon" and only 12 cores in
one node.
And in the output we got
===========================================================
* Maximum dynamic memory allocated : Node 0 = 2143 MB
* Maximum dynamic memory allocated : Node 1 = 2145 MB
* Maximum dynamic memory allocated : Node 2 = 2147 MB
* Maximum dynamic memory allocated : Node 3 = 2148 MB
* Maximum dynamic memory allocated : Node 4 = 2145 MB
* Maximum dynamic memory allocated : Node 5 = 2145 MB
* Maximum dynamic memory allocated : Node 6 = 2145 MB
* Maximum dynamic memory allocated : Node 7 = 2148 MB
* Maximum dynamic memory allocated : Node 8 = 2145 MB
* Maximum dynamic memory allocated : Node 9 = 2145 MB
* Maximum dynamic memory allocated : Node 10 = 2145 MB
* Maximum dynamic memory allocated : Node 11 = 2148 MB
===========================================================
Well, there should be no problem thereafter. However, when I try to restart
this
calculation, i.e., by reading DM file or simply do it from scratch, it won't
work
and stops FOR EVER at
================================================================
InitMesh: MESH = 1350 x 270 x 270 = 98415000
InitMesh: Mesh cutoff (required, used) = 100.000 102.674 Ry
* Maximum dynamic memory allocated = 796 MB
================================================================
In my first impression, I think it must be a problem of memory allocation.
So
I go ahead and use more nodes, for instance, 2 nodes(24 cores) or 6 nodes(72
cores).
Unfortunately, the similar problem remains.
Any ideas or suggestions are welcomes!
Thanks!
HHG
================================
Magnetism and Magnetic Materials Division
Shenyang Materials Science National Laboratory
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road,Shenyang 110016, China
+86-15140243901 (mobile)
work: [email protected]
===================================
