[Re:02] Increase natmmx without reducing other parameters

Posted on : April 17, 2017 (Mon) 16:29:45

by 池田敦俊

Dear KKR Administrators,

Thank you for the reply.
40 atoms per unit cell using 2 GB memory sound unbelievable to me.

Here are my parameters in the source code.
-------------------------------------------
parameter
& (natmmx=40, ncmpmx=4, msizmx=408, mxlmx=4, nk1x=72, nk3x=0,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)
c
c--- the following part is used for all cases.
parameter
& (lengx=msex, ndmx=natmmx*(natmmx-1)+1, mxlfac=5-mxlmx,
& lastmx=2900d0/3d0**mxlfac, ntypmx=ncmpmx, nkmx=nk1x+nk3x)
-------------------------------------------
Since I want to calculate a superlattice, I increased natmmx and msizmx and decreased unnecessary ncmpmx.
I got rid of the compile error by reducing nk1x and nk3x a lot.
(With this nkmx, only a small bzqlty is allowed.)

My computer has a physical memory of 49446628 kB and swap of 16773116 kB.
I compiled the source code with gfortran just by commenting and uncommenting out some parts of makefile.
The operating system is scientific lunux 7.3.

I would be very grateful if you could provide me with any advice.

Sincerely,
Ikeda