[molpro-user] MRCC compilation

Jacek Antoni Klos jklos at umd.edu
Wed Jul 24 18:00:15 BST 2013

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
../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
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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