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  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

as well as the value of the relevant environmental variables, such OMP_NUM_THREADS, etc.

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Error when compiling MRCC with Molpro 2012.1

5 years 9 months ago - 5 years 9 months ago #174 by emsocchuot
Dear MRCC Team and Users,

I am trying to compile MRCC with Molpro 2012.1 interface. This is my configure to compile Molpro

./configure -batch -ifort -icc -blaspath /home/user10/bin/intel-2015/composer_xe_2015.0.090/mkl/lib/intel64 -mpp -openmpi -mppbase /home/user10/bin/ompi-1.8.5-gnu/include

export PATH=$PATH:/home/user10/bin/intel-2015/composer_xe_2015.0.090/bin/intel64

Everything was ok with Molpo, and then I extracted mrcc.2015-05-28.tar.gz and compiled MRCC as what Molpro's website shows:

mkdir mrcc
tar -C mrcc -xzf mrcc.2015-05-28.tar.gz
make mrcc

The error happened during the compilation of MRCC. This is the error output:

make[1]: Entering directory `/home/user10/bin/molpro-2012.1.0-openmpi/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) -O2 xalloc.c
linking ../bin/goldstone
ifort: command line remark #10010: option '-vec-report0' is deprecated and will be removed in a future release. See '-help deprecated'
combin.o: In function `syminv_':
combin.f:(.text+0x572e): undefined reference to `dsptrf_'
combin.f:(.text+0x5775): undefined reference to `dsptri_'
combin.o: In function `syminvpd_':
combin.f:(.text+0x5bf1): undefined reference to `dpotrf_'
combin.f:(.text+0x5c1f): undefined reference to `dpotri_'
combin.o: In function `invsqrt_':
combin.f:(.text+0x5f6f): undefined reference to `dsyev_'
combin.f:(.text+0x621a): undefined reference to `dcopy_'
combin.f:(.text+0x62ad): undefined reference to `dscal_'
combin.f:(.text+0x63ac): undefined reference to `dgemm_'
combin.f:(.text+0x63e1): undefined reference to `dcopy_'
combin.f:(.text+0x662e): undefined reference to `dsptrf_'
combin.f:(.text+0x666f): undefined reference to `dsptri_'
combin.f:(.text+0x68cc): undefined reference to `dpptrf_'
make[1]: *** [../bin/goldstone] Error 1
make[1]: Leaving directory `/home/user10/bin/molpro-2012.1.0-openmpi/mrcc'
make: *** [mrcc] Error 2

Could you help me to solve this problem? Thanks.
Last edit: 5 years 9 months ago by emsocchuot.

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5 years 9 months ago #175 by kallay
The makefile of that Molpro version is not compatible with the latest mrcc version. To fix this the $(MRCCLIB) libraries should be linked with executable goldstone. To that end please edit the molpro-2012.1.0-openmpi/src/make/mrcc.mk makefile, and insert $(MRCCLIB) before $(LIBS) in the line after the first appearance of "echo linking".
Alternatively, you can download an earlier version of mrcc from our website.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: emsocchuot

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