Molcas Forum

chiteo

Member

Registered: 2016-01-08

Posts: 5

[Solved] Correct use of EMIL Clone

Hello,

I'm trying to restart an 8 task MPI CASSCF calculation using a previous .JobIph file. In oder to copy the .JobIph file into every MPI tmp subfolder, I tried to use the EMIL Clone command but it gives me an error. This is my molcas input file:

>> CLONE $Project.JobIph $Project.JobIph
>> CLONE geom_175.xyz geom_175.xyz
&GATEWAY
 BASLIB = /users/p0880/talotta/rupy4clno
 coord= geom_175.xyz
 Basis= VTZP,Ru.ECP.STUTTGART.8s7p6d1f.6s5p3d1f.
 Group= nosym
&SEWARD
 LOW Cholesky
&RASSCF
 NActEl= 16 0 0
 Thrs= 1.0e-07 1.0e-03 1.0e-04
 Inactive= 99
 Ras2= 13
 CiRoot= 3 3 1
 Symmetry= 1
 Spin=1
 JobIph
>>COPY $Project.JobIph $CurrDir/$Project.175.JobIph

With the output:

*** Warning! A command /usr/local/intel/impi/4.1.3.049/intel64/bin/mpirun -np 8 /users/p0880/talotta/molcas80_mpi/bin/parnell.exe c 3 rupy4clno_cas13_stv3_nosym.JobIph rupy4clno_cas13_stv3_nosym.JobIph 1>&2 returns errorcode 1

   EMIL input error

and the stdout:

>>> CLONE rupy4clno_cas13_stv3_nosym.JobIph rupy4clno_cas13_stv3_nosym.JobIph

cannot stat file: No such file or directory
7 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph
cannot stat file: No such file or directory
3 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph
cannot stat file: No such file or directory
2 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph
cannot stat file: No such file or directory
1 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph
cannot stat file: No such file or directory
5 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph
cannot stat file: No such file or directory
6 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph
cannot stat file: No such file or directory
4 parnell_replica: cannot get status of source rupy4clno_cas13_stv3_nosym.JobIph

I also tried to copy $Project.JobIph directly into the WorkDir folder but I have the same error.

How to fix that?

Thanks

Francesco

Last edited by chiteo (2016-02-08 10:18:02)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [Solved] Correct use of EMIL Clone

The xyz file will by default be read from the input directory, you shouldn't need to copy it elsewhere. For the JobIph file, it should be enough using >>COPY too:

>> COPY /full/path/where/you/have/your/backup.JobIph $Project.JobIph

(don't use $WorkDir in the above path, because that's different for each process.)