Package Details: gamess 2021R2.1-1

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Package Base: gamess
Description: The General Atomic and Molecular Electronic Structure System
Upstream URL:
Keywords: chemistry quantum
Licenses: custom
Submitter: budgerigar
Maintainer: a.kudelin (berquist)
Last Packager: a.kudelin
Votes: 3
Popularity: 0.000000
First Submitted: 2016-02-21 11:10 (UTC)
Last Updated: 2022-02-05 12:22 (UTC)

Latest Comments

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julio.brenneman commented on 2021-10-21 16:40 (UTC)

Issue with compiling 2021 R2 using gcc/11.2

gfortran -O1 -m64 -fdefault-integer-8 -std=legacy -lpthread ddi/test/ddi_test.f ddi/libddi.a -o ddi_test.x

ld: error: undefined symbol: _gfortran_os_error_at
>>> referenced by ddi_test.f
>>>               /tmp//cc7iR4y2.o:(gdlb_test_)
>>> referenced by ddi_test.f
>>>               /tmp//cc7iR4y2.o:(gdlb_test_)
collect2: error: ld returned 1 exit status

I'm not sure how to correct this

Fabry commented on 2021-10-01 10:50 (UTC)

I can't install gamess: it lists a lot of undefined references like 'dsygst_', 'dsyevd_', 'dgetri_' and 'dsyev_'. What can I do?

julio.brenneman commented on 2021-09-30 18:44 (UTC)

I have a question regarding the OpenMP option that this package uses in the default python configuration. Is there a depend on openmp?

gudzpoz commented on 2021-09-15 09:50 (UTC)

@xorinet According to , I worked around that by installing lapack and lapacke and then modifying the PKGBUILD as follows:

diff --git a/PKGBUILD b/PKGBUILD
index de2ef06..2f6cdab 100644
@@ -33,6 +33,8 @@ prepare() {

   # Blas-agnostic
   sed -i 's/-lopenblas/-lblas/g' lked
+  sed -i 's/$LIBXC_FLAGS/$LIBXC_FLAGS -llapacke -llapack/g' lked

 build() {

(i.e. I added sed -i 's/$LIBXC_FLAGS/$LIBXC_FLAGS -llapacke -llapack/g' lked in the prepare function.)

@budgerigar Would you please fix this? (And thanks for your work all along!)

xorinet commented on 2021-08-29 01:42 (UTC) (edited on 2021-08-29 01:49 (UTC) by xorinet)

There seems to be an error while linking (2021-R1):

/usr/bin/ld: dftbx.o: in function 'diaglap_':
dftbx.f:(.text+0x7f79): undefined reference to 'dsygst_'
/usr/bin/ld: dftbx.f:(.text+0x7fbf): undefined reference to 'dsyevd_'
/usr/bin/ld: pcmcv2.o: in function 'cpcmmi_':
pcmcv2.f:(.text+0xf60d): undefined reference to 'dgetri_'
/usr/bin/ld: pcmcv2.f:(.text+0xf674): undefined reference to 'dgetri_'
/usr/bin/ld: eigen.o: in function 'gldiag_':
eigen.f:(.text+0x6da2): undefined reference to 'dsyev_'
collect2: error: ld returned 1 exit status

Any fixes? Thanks!

julio.brenneman commented on 2021-05-31 20:17 (UTC)

There is a fix for this. It's been determined that tcsh-6.22.03 is the cause of the problem. Starting at line 120 in the comp script, the if; then statement messes up the path to the source file to be compiled. Apparently there is a change for tcsh-6.22.04 that should correct this

julio.brenneman commented on 2021-05-06 20:44 (UTC)

I'll add that I tried to build 2020R2 on Ubuntu 21.04 with:

tcsh 6.21, gfortran 10.3, make 4.3

It worked without any issues on Ubuntu 21.04. Doing the same under a fresh Arch install results in the sed error if I use this PKGBUILD. Without this PKGBUILD, the sed error is not present but the rest of the error starting from gfortran: error: libxc_empty: No such file or directory is still occurring. If I use the old ./compall method, the gfortran error similarly occurs for all modules.

I have also tried doing this in a clean chroot as well and the error persists

Thank you for looking into it

a.kudelin commented on 2021-05-06 20:11 (UTC)

Guys, are there any ideas why sed stopped working that suddenly?

julio.brenneman commented on 2021-05-05 14:53 (UTC)

I downloaded the gamess-current.tar.gz from the website and they state the latest version as 2020R2 from September 30. I recently attempted to build this and I get a sed related error during make modules -j1

The exact error is:

sed: can't read libxc_empty: No such file or directory gfortran: error: libxc_empty: No such file or directory gfortran: fatal error: no input files compilation terminated unset echo Division by 0 make: *** [/home/User/Build/gamess/src/gamess/ /home/User/Build/gamess/src/gamess/object/libxc_empty.o] Error 1

Has something changed about the build tools since the last comment on 2020-11-15?

make 4.3 gcc-fortran 10.2 cmake 3.20.2 openblas 0.3.14-1 tcsh 6.22.03 python-jinja 2.11.3-2 python 3.9.4-1 inetutils 1.9.4-9

a.kudelin commented on 2020-11-22 13:10 (UTC)

@asakurahao, this was done. Please rebuild the package.