Molcas Forum

ShK642

Member

Registered: 2022-03-28

Posts: 2

Molcas installation with Intel MPI, icc, ifort

Dear collegues, could you make suggestions on how handle this error. I tried to build Molcas on SUSE Linux Enterprise Server 12 SP5 with Intel MPI 5.0.1.035. As compilers I used ifort 15.0.2 and icc 15.0.2. Makefile was generated without any error, but make command failed with the following error. I tried OpenMolcas-v22.02, OpenMolcas-master, OpenMolcas-8.4.

$ make
[  1%] Built target prgms
[  2%] Built target mods_obj
Consolidate compiler generated dependencies of target xml_util_obj
[  3%] Built target xml_util_obj
[  4%] Built target alaska_util_obj
[  5%] Built target amfi_util_obj
[  6%] Built target aniso_util_obj
[ 13%] Built target casvb_util_obj
[ 16%] Built target ccsd_util_obj
[ 17%] Built target ccsort_util_obj
[ 19%] Built target cct3_util_obj
[ 25%] Built target cholesky_util_obj
[ 26%] Built target dft_util_obj
[ 26%] Built target dkh_old_util_obj
[ 27%] Built target dkh_util_obj
Consolidate compiler generated dependencies of target espf_util_obj
[ 28%] Built target espf_util_obj
[ 28%] Built target faiemp_util_obj
Consolidate compiler generated dependencies of target fmm_util_obj
[ 28%] Built target fmm_util_obj
[ 29%] Built target fock_util_obj
Consolidate compiler generated dependencies of target ga_util_obj
[ 29%] Building Fortran object CMakeFiles/ga_util/CMakeFiles/ga_util_obj.dir/gamod.f.o
/mnt/storage/home/kmshepovalov/openmolcas/OpenMolcas-v22.02/src/ga_util/gamod.f(178): error #5082: Syntax error, found IDENTIFIER 'BUF' when expecting one of: , <END-OF-STATEMENT> ;
          Type(*) buf
------------------^
/mnt/storage/home/kmshepovalov/openmolcas/OpenMolcas-v22.02/src/ga_util/gamod.f(178): error #6622: This statement is invalid in an INTERFACE block.
          Type(*) buf
----------^
/mnt/storage/home/kmshepovalov/openmolcas/OpenMolcas-v22.02/src/ga_util/gamod.f(182): error #6633: The type of the actual argument differs from the type of the dummy argument.   [BUF]
      If (Is_Real_Par()) CALL GA_Brdcst(dType,Buf,nByte,Root)
----------------------------------------------^
compilation aborted for /mnt/storage/home/kmshepovalov/openmolcas/OpenMolcas-v22.02/src/ga_util/gamod.f (code 1)
CMakeFiles/ga_util/CMakeFiles/ga_util_obj.dir/build.make:140: recipe for target 'CMakeFiles/ga_util/CMakeFiles/ga_util_obj.dir/gamod.f.o' failed
make[2]: *** [CMakeFiles/ga_util/CMakeFiles/ga_util_obj.dir/gamod.f.o] Error 1
CMakeFiles/Makefile2:2784: recipe for target 'CMakeFiles/ga_util/CMakeFiles/ga_util_obj.dir/all' failed
make[1]: *** [CMakeFiles/ga_util/CMakeFiles/ga_util_obj.dir/all] Error 2
Makefile:145: recipe for target 'all' failed
make: *** [all] Error 2
$

Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Molcas installation with Intel MPI, icc, ifort

Probably Intel 15 does not support type(*).

ShK642

Member

Registered: 2022-03-28

Posts: 2

Re: Molcas installation with Intel MPI, icc, ifort

Probably Intel 15 does not support type(*).

Thanks! Now I have switched to ifort 2021.5.0 and another error arose

[ 68%] Linking Fortran executable ../../bin/alaska.exe
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: /mnt/storage/home/kmshepovalov/openmolcas/ga54b-ilp64.IntelMPI2021/lib/libga.a(farg.o): in function `f2c_iargc_':
farg.F:(.text+0x9): undefined reference to `_gfortran_iargc'
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: /mnt/storage/home/kmshepovalov/openmolcas/ga54b-ilp64.IntelMPI2021/lib/libga.a(farg.o): in function `f2c_getarg_':
farg.F:(.text+0x55): undefined reference to `_gfortran_getarg_i8'
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: /mnt/storage/home/kmshepovalov/openmolcas/libxc.5.2.2_intel2021/lib/libxcf03.so: undefined reference to `libxc_free'
CMakeFiles/alaska/CMakeFiles/alaska.exe.dir/build.make:108: recipe for target 'bin/alaska.exe' failed
make[2]: *** [bin/alaska.exe] Error 1
CMakeFiles/Makefile2:3740: recipe for target 'CMakeFiles/alaska/CMakeFiles/alaska.exe.dir/all' failed
make[1]: *** [CMakeFiles/alaska/CMakeFiles/alaska.exe.dir/all] Error 2
Makefile:145: recipe for target 'all' failed
make: *** [all] Error 2

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Molcas installation with Intel MPI, icc, ifort

Try unsetting EXTERNAL_LIBXC and/or cleaning up the build directory.