Dear colleagues,
I tried to install Gamess (version = 30 SEP 2020 (R2)) on my personnal machine: Ubuntu 20.04 Focal Fossa LTS but always fall on the the same error when performing a try calculation.
1. I downloaded Gamess with my activation code and untared it.
2. I launched ./config and replied to the questions with 'yes' about the use of LibXC, the use of gfortran as compiler (9.3 version), MKL library and 'sockets' instead of MPI.
3. I installed LibXC library with the following procedure:
(a) from gamess folder: ./tools/libxc/download-libxc.csh ---> downloading with no problem.
(b) > make libxc -j8 (I have a 8 cores) ---> no errors.
(c) make modules ---> no errors.
(d) make -j8 ---> no errors.
4. I went do 'ddi' folder, didn't change anything as it is stated 'it is OK if these values are larger than your system' for 'MAXCPUS' and 'MAXNODES' to use do ./compddi ---> no errors.
5. I moved generated ddikick.x into 'gamess folder'.
6. In 'gamess' folder, i made ./compall ---> no errors.
7. I modified 'lked' file as I have NBO7 on my computer.
8. I linked to my previous generated 'gamess00.x' with: ./lked gamess 00 ---> no errors.
9. I checked 'runall' and modified 'rungms' in 'gamess' folder to create scratch folder (either on /usr/local/bin or on /home/myusername/Bureau, depending on the two tests I performed)
10. I performed a test with 'rungms', calculation is performed as stated in essai01.log from essai01.inp (attached to the question) and errors occured:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DDI Process 0: trapped a segmentation fault (SIGSEGV).
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
unset echo
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
---> I tried to install as 'root' and 'myusername' => I have the same error (seems not a problem of permissions).
---> I checked shmmax: cat /proc/sys/kernel/shmmax and received this reply: 18446744073692774399 (clearly not a memory problem I think as it is quite big).
If someone has an answer to solve this problem as I could not find on internet, I'll be glad to hear your advises.
This is odd...
(Have you check in your USERSCR if you have already a DAT file with the same name? although I bet it's not this...)
Dear Stefano Crespi ,
Thank you for your answer. I already checked the presence of a *.dat file in the USERSCR directory and removed it always before running the same calculation..
I successfully installed Gaussian 09, Gaussian 16, NWChem, ORCA, XTB but Gamess remains always a pain in Linux !
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