Molcas Forum

vkj

Member

Registered: 2019-04-10

Posts: 29

[SOLVED] problems with huge Xfield file

Dear developers,

I am trying to do a calculation (MP2 optimzation), trying to include a huge xfield file ~130000 lines. My calculation seems to be stuck in gateway stage as pymolcas shows 100 percent cpu yet nothing has been printed to output file.

When i tried this as an external xfield file the calcutaion crashed at gateway. No I have also tried to put the entire xfield in main input file inline and the calculation is stuck as previously mentioned
Are there some limits to the size of Xfield file ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] problems with huge Xfield file

The EMIL parser in pymolcas can get quite a slow-down with very large files, it's probably better to put the XField definition in an external file. If that crashes GATEWAY, I would bet it will also crash it once (if) pymolcas finishes parsing.

I don't think there's any fixed hard limit in the XField size, but you may be limited by memory and maybe some hard-coded array sizes... In any case, GATEWAY should not just crash, but give some kind of error message.

Try increasing MOLCAS_MEM. Try also reducing the XField size, once it "works", increase it slightly so it fails, then increase MOLCAS_MEM; this should at least tell you if MOLCAS_MEM has any effect.

vkj

Member

Registered: 2019-04-10

Posts: 29

Re: [SOLVED] problems with huge Xfield file

I don't think there's any fixed hard limit in the XField size, but you may be limited by memory and maybe some hard-coded array sizes... In any case, GATEWAY should not just crash, but give some kind of error message.

It crashes with the follwing error:
At line 1784 of file /usr/local/OpenMolcas/src/gateway_util/rdctl_seward.f (unit = 1, file = '/scratch/vishal_molcas_482189/Xfield_all.dat')
Fortran runtime error: End of file

However I will try your sugesstions of redducing the xfield a bit

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] problems with huge Xfield file

It crashes with the follwing error:
At line 1784 of file /usr/local/OpenMolcas/src/gateway_util/rdctl_seward.f (unit = 1, file = '/scratch/vishal_molcas_482189/Xfield_all.dat')
Fortran runtime error: End of file

That seems to indicate there's a syntax error or a miscount. Try with something safe and fast, like 10 lines.

vkj

Member

Registered: 2019-04-10

Posts: 29

Re: [SOLVED] problems with huge Xfield file

Dear Iganacio,

I managed to solve the issue. The problem was with my syntax for Xfield. I looked at my previous inputs and in addition to X, Y, Z coordinates + Charge , I also needed to put
"0.0000 0.000 0.0000"  . Now the file and charges are being read properly and with no lag at all.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] problems with huge Xfield file

According to the XField documentation:

The first line may contain, apart from the first integer [nXF] (number of centers), up to four additional integers. The second integer [nOrd] specifies the maximum multipole order, or -1 signifying no permanent multipoles. Default is 1 (charges and dipoles).

So, if you don't specify this "second integer", the code will expect charges and dipoles and require this "0.0 0.0 0.0". But you could add a 0 after the number of points and then write only coordinates and charges (if the documentation is correct).