[molpro-user] MRCC compilation

Andy May MayAJ1 at cardiff.ac.uk
Wed Jul 24 19:58:36 BST 2013


It's a bug. I fixed it a few days ago and the fix is already included in 
the 'nightly' tarball, but I'll send you the change directly rather than 
download the whole code again for one file.

Best wishes,


On 24/07/13 18:00, Jacek Antoni Klos wrote:
> Dear Molpro Users/Developers
> I am trying to compile mrcc with serial Molpro 2012.1.patch3 using Intel ifort compiler and MKL library. On  both Mac and Dell platforms
> I get the following error after I untar mrcc.tar source in mrcc directory in Molpro and then issue make mrcc command in Molpro directory:
> gmake mrcc
> gmake[1]: Entering directory `/opt/Molpro_2012.1.patch.3.serial/Molpro/mrcc'
> $(FC) -c $(FFLAGS) -fpp -O3 goldstone.f
> $(FC) -c $(FFLAGS) -fpp -O3 mem.f
> $(FC) -c $(FFLAGS) -fpp -O3 combin.f
> $(FC) -c $(FFLAGS) -fpp -O3 qsorti.f
> $(CC) -c $(CFLAGS) -O3 xalloc.c
> linking ../bin/goldstone
> $(FC) -c $(FFLAGS) -fpp -O3 mrcc.f
> $(FC) -c $(FFLAGS) -fpp -O3 lambda.f
> $(FC) -c $(FFLAGS) -fpp -O3 pert.f
> $(FC) -c $(FFLAGS) -fpp -O3 flush.f
> $(FC) -c $(FFLAGS) -fpp -O3 sacc.f
> $(FC) -c $(FFLAGS) -fpp -O3 dcommunicate3.f
> $(FC) -c $(FFLAGS) -fpp -O3 ../src/make/molpro_fehler.f
> linking ../bin/mrcc
> failed
> ../src/netlib/blas/xerbla.o: In function `xerbla_':
> xerbla.F:(.text+0x8f): undefined reference to `error_'
> gmake[1]: *** [../bin/mrcc] Error 1
> gmake[1]: Leaving directory `/opt/Molpro_2012.1.patch.3.serial/Molpro/mrcc'
> gmake: *** [mrcc] Error 2
> Why does it uses xerbla from netlib if CONFIG has access to MKL?
> On Mac platform it fails similarly, but with somewhat different error message:
> linking ../bin/mrcc
> failed
> Undefined symbols:
>    "_error_", referenced from:
>        _xerbla_ in xerbla.o
>       (maybe you meant: _for__aio_error_handling)
> ld: symbol(s) not found
> make[1]: *** [../bin/mrcc] Error 1
> make: *** [mrcc] Error 2
> I don't have yet the newest mrcc.tar package from June 1st, so I am using the old one, waiting for the download access of the new one.
> If I used the build.mrcc facility in the mrcc directory the code builds fine, but after copying executables to Molpro/bin, the mrcc tests in testjobs directory
> mostly fail.
> Any suggestions?
> Best wishes
> Jacek Klos
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