Molcas Forum

federico2099

Member

Registered: 2021-07-20

Posts: 6

Stop Module: seward /rc=_RC_FLOATING_EXCEPTION

Hi guys,
I hope you are well. I compiled openmolcas using the "vanilla" configuration and got the following error when I tried to run a calculation

 ###    Location: AixWr                                                  
 ###    File: RVEC00                                                     
 ###    Premature abort while writing buffer to disk:Disk full?
--- Stop Module: seward at Tue Aug 31 10:57:32 2021 /rc=_RC_FLOATING_EXCEPTION_ ---
*** files: xmldump
--- Module seward spent 4 seconds ---

.############################.
.# Floating point exception #.
.############################.

I saw a similar problem in the forum and the solution was to use the "vanilla" option in the compilation. However, I followed the instructive, after I got the lapack module I compiled the code using this:

export FC=ifort
export CC=icc
export CXX=icpc
cmake -DLINALG=Internal -DOPENMP=OFF ../
make -j 4
./pymolcas verify .basic

I did not get any problem with this, but got the mentioned error when tried to run the code.

This is how the input file looks:

&GATEWAY 
 coord=geom.xyz
 basis=ANO-S-VDZP
 Group=C1
 RICD
 XField 
 300 Angstrom
 -5.863323  -0.907204  -0.837983  -0.384539
 -6.522675  -1.344655  -1.598930   0.110922
 -5.854669   0.649020  -0.860388   0.245201
.
.
.

&SEWARD
 doanalytical

&RASSCF
 FileOrb=molcas.StrOrb
 Spin=1
 Symmetry=1
 Charge=0
 Nactel=4
 Ras2=3
 CIRoot=3 3 1
 Rlxroot=2

&ALASKA
 PNEW
 ROOT=2

&ALASKA
 PNEW
 NOCSF
 NAC= 1 2

I hope you can help me with this.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Stop Module: seward /rc=_RC_FLOATING_EXCEPTION

Could it be a disk space problem, as the message says?

federico2099

Member

Registered: 2021-07-20

Posts: 6

Re: Stop Module: seward /rc=_RC_FLOATING_EXCEPTION

Thanks for the suggestion. It shouldn't be that as I have 3 Tb to use. However, I will check with the IT service to be sure if something happens with the memory allocation in the cluster that I am not aware of. I will come back when I get a response from them

Cheers