[Columbus] Standard Package Failed with Intel one api 2024 version

[Felix Plasser]

Ok! Good to hear that the first thing worked. Using icx should not be a problem (if that is just the Intel C-compiler rebranded).

Regarding OpenMolcas, this looks like the porting step did not work properly. I would start this from a fresh source, or delete all '*.[aox]' files.

We do provide binary releases with OpenMolcas. That may be an easier starting point ...
https://urldefense.com/v3/__https://gitlab.com/columbus-program-system/columbus/-/releases__;!!KGKeukY!1Euadb0PxvegtTBbuYp0O5176o4i8cAXreSVPYfXL6LMp9fyjJ2RL6ddbjR9izcoFIYmv_wCeWPU4BrZDvBXL8ESO7c$ 

-Felix

On 13/03/2024 18:27, Satyam Srivastava wrote:

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Dear Prof. Rene:

I have made two changes in compiler from icc to icx in machine.cfg/linux64.ifc (CDEF=icx  -c  -DFLUSH -DINT64 -DEXTNAME  -I$(SPEC)) and FORTRAN=ifort -c   -nowarn  -qmkl=sequential. The installation works fine now with some warning. I have run runtests program to check the output. Everything works fine in standard and grad installation. The log files are attached herewith.

Now, I have installed the integrated COLUMBUS-OPENMOLCAS. By executing command : ./install.automatic -p linux64.ifc openmolcas

The openmolcas build successfully (see the attached log file). While running the runtest file for MOLCAS, the HF-RASSCF-AQCC_CASPT2  test is failing in trans program.
The run.error file : end of scfpq
end of cidrt
 bummer (fatal):dummy link_it should never be called0
bummer.

I have also attached the install.config file. Kindly suggest to me what to do here. I guess there is some problem in linking MOLCAS and COLUMBUS.

with regards
Satyam



On Wed, Mar 13, 2024 at 5:18 PM Rene F. K. Spada <rfkspada at gmail.com<mailto:rfkspada at gmail.com>> wrote:
Hi Satyam,

I see two options that you may solve your problem.

i) Install an older version of intel oneAPI. I use the 2021.1.1 version and it works fine. I believe you can switch between versions using environment modules.

ii) I am not sure if this second option is advisable, but you may edit the file machine.cfg/linux64.ifc (please make a backup of it first). From your install.log.standard file, you are  having troubles with the definition of the CDEF variable. You can try to change it to use icx instead of icc and change the flags accordingly. However I have no experience on this and I am not aware if icx was already tested to compile Columbus.

Best,

Rene

Em qua., 13 de mar. de 2024 às 02:43, Satyam Srivastava via Columbus <columbus at lists.osc.edu<mailto:columbus at lists.osc.edu>> escreveu:
Dear Columbus Developer:   I am trying to build the serial version of columbus (downloaded from the git lab). Compiling with intel one api tool kit that is mainly ifort and icx compiler. I am getting error in installing standard package. The
Dear Columbus Developer:

I am trying to build the serial version of columbus (downloaded from the git lab). Compiling with intel one api tool kit that is mainly ifort and icx compiler. I am getting error in installing standard package. The error is as following : gmake: icc: No such file or directory
gmake: *** [/home/satyam/Software/COLUMBUS/columbus/Columbus/makefile:210: colib.a] Error 127

As the recent Intel compiler has removed the standard icc to icx, kindly help in installing columbus from the source.

with regards
Satyam Ravi

--
Satyam Ravi
Assistant Professor
VIT Bhopal University, Bhopal
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--
Rene Felipe Keidel Spada
Físico por Formação, Humano por Natureza
Instituto Tecnológico de Aeronáutica


--
Satyam Ravi
Research Associate - I
School of Chemical Sciences
Indian Association for the Cultivation of Science Kolkata
Kolkata, West Bengal,  India
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