Molcas Forum

SABYASACHI

Member

Registered: 2015-12-09

Posts: 10

Error copying velocity file

Hi. I'm also trying dynamics in MOLCAS but the job crashed just after entering to ALASKA & I guess it couldn't read velocity.xyz file. I preapred it by running a BOMD calculation in gaussian.
My input is as follows:

&GATEWAY
coord=/nishome/sroyc/N-Co-N/dynamics/calcall.xyz
basis set
Co.ANO-RCC-VTZP,N.ANO-RCC-VTZ,H.ANO-RCC-VDZ;
group=nosymm;
>> FOREACH ITER in (1 .. 200)
&SEWARD
>> IF ($ITER=1)
&RASSCF
FileOrb=/nishome/sroyc/N-Co-N/dynamics/$Project.GssOrb
TYPEIndex
spin=4;charge=0;nactel=7 0 0;ras2=5;ciroot= 10 10 1;
>> COPY $Project.JobIph $Project.JobOld
>> ENDIF
&RASSCF
JOBIPH; CIRESTART
spin=4;charge=0;nactel=7 0 0;ras2=5;ciroot= 10 10 1;
MDRLXR= 8
>> COPY $Project.JobIph $Project.JobOld
&ALASKA
>> COPY /nishome/sroyc/N-Co-N/dynamics/dynamics-1.velocity.xyz
&DYNAMIX
VELVer
DT= 10.0
VELO=1
THER= 0
HOP= 1
>> END DO

------------------
The error message was:
*** Warning! A command /nishome/sroyc/molcas_8ser/bin/parnell.exe c 1 /nishome/sroyc/N-Co-N/dynamics/dynamics-1.velocity.xyz  1>&2 returns errorcode 1
------------------

The dynamics-1.velocity.xyz file was written as:

7

Co       -1.142862451264D+13    1.640244946768D+13    1.115514591138D+13
 N        7.496507743475D+13   -1.475837773982D+13    1.558036668731D+13
 N        2.776033175072D+13   -2.515694025798D+11   -8.541248526187D+12
 H       -1.241382369689D+14    1.587687938752D+13   -3.350754899069D+13
 H       -1.328448879263D+14   -3.468945879621D+13    1.747561412358D+13
 H        3.305248697225D+13   -7.756043422111D+13   -1.252931234121D+14
 H       -7.158566393522D+13    2.689430621274D+13    2.978397436783D+13

Could you please let me know what mistakes am I making?
Thanks

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: Error copying velocity file

I've moved this to a separate thread, as it is a different issue.

The error indicates that the problem is in the line:

>> COPY /nishome/sroyc/N-Co-N/dynamics/dynamics-1.velocity.xyz

Can you find it?

Hint: for the COPY command you need two arguments: source and destination

But do you really want to copy this velocity file for every molecular dynamics step?