Molcas Forum

shaoh

Member

Registered: 2019-07-18

Posts: 10

Problem with fortran compiler when installing OpenMolcas

I am trying to install OpenMolcas and am experiencing fortran compiler problems.
The default fortran compiler on my system was an old version of f95:

shaoh@ln0005 [~/OMolcas_Install/build] % cmake ../OpenMolcas/
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v18.09-613-g900e997
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring HDF5 support:
-- HDF5: Using hdf5 compiler wrapper to determine C configuration
-- HDF5_INCLUDE_DIRS: /panfs/roc/msisoft/anaconda/anaconda3-2018.12/include
-- HDF5_C_LIBRARIES: /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib/libhdf5.so;/usr/lib64/librt.so;/usr/lib64/libpthread.so;/panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib/libz.so;/usr/lib64/libdl.so;/usr/lib64/libm.so
Configuring linear algebra libraries:
-- Using Molcas' LAPACK+BLAS libraries (SLOW!)
-- LINALG_LIBRARIES: lapack;blas
Gromacs interface DISABLED
BLOCK interface DISABLED
CHEMPS2 interface DISABLED
MSYM support DISABLED
DMRG support DISABLED
HDF5 QCMaquis interface DISABLED
NECI interface DISABLED
EFP interface DISABLED
GEN1INT support DISABLED
libwfa support DISABLED
NEVPT2 support DISABLED
External GRID_IT DISABLED
Configuring runtime environment settings:
-- DEFMOLCASMEM:  2048
-- DEFMOLCASDISK: 20000
-- RUNSCRIPT:    $program $input
-- RUNBINARY:    $program
-- RUNBINARYSER: $program
Build type: Release
-- C compiler: /usr/bin/cc
-- C compiler flags:  -std=gnu99 -O2
-- Fortran compiler: /usr/bin/f95
-- Fortran compiler flags:  -cpp -fno-aggressive-loop-optimizations -fdefault-integer-8 -O2
-- Definitions: _MOLCAS_;_I8_;_LINUX_
-- Debug definitions:
-- pymolcas: added to targets
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_
Configuring documentation
-- Sphinx compiler: /panfs/roc/msisoft/anaconda/anaconda3-2018.12/bin/sphinx-build
-- LaTeX compiler: no latexmk available, pdf documentation disabled
Install directory: /opt/molcas
-- Configuring done
-- Generating done
-- Build files have been written to: /home/cramercj/shaoh/OMolcas_Install/build

I then tried to manually set the compiler to the intel one by using:
        export FC=ifort

However, this command line does not change the compiler setting(s), and I am still receiving following error messages when running a test input file:

-- ----------------------------------

--- Start Module: gateway at Thu Jul 18 11:20:33 2019 ---
At line 62 of file /home/cramercj/shaoh/OMolcas_Install/OpenMolcas/src/io_util/fioinit.f
Internal Error: get_unit(): Bad internal unit KIND
--- Stop Module: gateway at Thu Jul 18 11:20:33 2019 /rc=-1 ---
*** files: xmldump
    saved to directory /panfs/roc/groups/0/cramercj/shaoh/OMolcas_Install


Aborting...
    Timing: Wall=0.13 User=0.00 System=0.01

Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Problem with fortran compiler when installing OpenMolcas

You cannot change the compiler after you run cmake. Start from a clean build directory and run:

FC=ifort cmake ../OpenMolcas/

You may also need/want to add CC=icc.

shaoh

Member

Registered: 2019-07-18

Posts: 10

Re: Problem with fortran compiler when installing OpenMolcas

Thank you very much for your reply and it solved most of my problem. However, when running pymolcas verify, I received a total of 33 tests failed, with 22 critical failure(s). I wonder if I should be concerned of these fails? Following is the message I received, along with the error message I received from failed standard test:

shaoh@ln0005 [~/OMolcas_Install] % pymolcas verify
standard:042 Failed! (seward)
standard:065 Failed! (seward)
standard:072 Skipped!
additional:106 Failed! (seward)
additional:205 Skipped!
additional:219 Skipped!
additional:254 Failed! (seward)
additional:258 Failed! (seward)
additional:260 Failed! (seward)
additional:270 Failed! (seward)
additional:300 Failed! (seward)
additional:304 Failed! (seward)
additional:305 Failed! (seward)
additional:308 Failed! (seward)
additional:309 Failed! (seward)
additional:312 Failed! (seward)
additional:316 Failed! (seward)
additional:374 Failed! (seward)
additional:379 Failed! (seward)
additional:382 Failed! (seward)
additional:383 Failed! (seward)
additional:397 Failed! (seward)
additional:401 Failed! (seward)
additional:835 Skipped!
additional:855 Failed! (seward)
additional:896 Failed! (seward)
grayzone:067 Failed! (seward)
grayzone:068 Failed! (seward)
grayzone:139 Failed! (cpf)
grayzone:395 Failed! (rasscf)
grayzone:405 Failed! (seward)
grayzone:414 Failed! (rassi)
grayzone:415 Failed! (rassi)
grayzone:803 Failed! (seward)
grayzone:804 Failed! (scf)
grayzone:819 Failed! (gateway)
grayzone:820 Failed! (scf)
grayzone:834 Skipped!
grayzone:850 Skipped!
grayzone:851 Skipped!
grayzone:861 Skipped!
************************************************************************
A total of 33 test(s) failed, with 22 critical failure(s).
************************************************************************
Please check the directory:
  ../../../../../../../home/cramercj/shaoh/OMolcas_Install/build/test/failed
for the .out/.err files of the failed tests,
and check the submit directory:
  ../../../../../../../home/cramercj/shaoh/OMolcas_Install/build/test/tmp
for the working directories of the last run.

standard_042:

      Basis set specifications :
      Symmetry species         ag   bu   au   bg 
      Basis functions           61   61   14   14
 
 CHO_GETINT: no integrals calculated; unable to proceed to decomposition!
 Max. abs. diagonal for shell pair                      2 , 
                     2 :   9.018689958225740E-003
 Max. abs. diagonal allowed:   9.827244693173219E-003  (sym. 
                     1 )


 ***
 *** Error in Cholesky Core Routine
 *** Message: Severe error in CHO_GETINT
 *** Code   :   104
 ***


The total execution time is limited to 600 seconds.
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
--- Stop Module: seward at Thu Jul 18 12:21:32 2019 /rc=_RC_CHO_RUN_ ---
--- Module seward spent 5 seconds ---

    Timing: Wall=5.50 User=1.26 System=0.93

standard_065

      Basis set specifications :
      Symmetry species         a  
      Basis functions           28
 
 CHO_GETINT: no integrals calculated; unable to proceed to decomposition!
 Max. abs. diagonal for shell pair                      2 , 
                     1 :   1.734604594653154E-002
 Max. abs. diagonal allowed:   2.209544045404897E-002  (sym. 
                     1 )


 ***
 *** Error in Cholesky Core Routine
 *** Message: Severe error in CHO_GETINT
 *** Code   :   104
 ***


The total execution time is limited to 600 seconds.
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
**************************************************
MEMORY WARNING: use of FLUSH operation deprecated!
please contact the developer of this module and
ask him/her to fix this!
**************************************************
--- Stop Module: seward at Thu Jul 18 12:33:35 2019 /rc=_RC_CHO_RUN_ ---
--- Module seward spent 1 second ---

    Timing: Wall=3.29 User=0.86 System=0.96

Standard_072

  &ESPF
  External = Tinker
  LAMorok

  &RASSCF
  Charge  = -1
  inactive = 14
  ras2 = 4
  CIRoot = 3 3 1
  RlxRoot = 2

  &SLAPAF
  Cartesian
  rHidden = 10 angstrom
  Iter = 20
  Thrshld = 0.0001 0.005
  Rtrnc = 15 2.0 angstrom

>>> END DO

-- ----------------------------------

>>> RM -FORCE TEST_TINKER

>>> IF ($MOLCAS_DRIVER == UNKNOWN_VARIABLE)
(Skipped)

>>> IF (-FILE $MOLCAS/tinker/bin/tkr2qm_s)
(Skipped)

>>> SHELL /panfs/roc/groups/0/cramercj/shaoh/bin/pymolcas have_feature tinker || touch TEST_TINKER

>>> IF (-FILE TEST_TINKER)

>>> EXIT _RC_NOT_AVAILABLE_

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Problem with fortran compiler when installing OpenMolcas

Not about the "skipped" tests, but the failed ones certainly show some problem. Which compiler versions are you using?

shaoh

Member

Registered: 2019-07-18

Posts: 10

Re: Problem with fortran compiler when installing OpenMolcas

I was using the Intel compilers (FC=ifort, CC=icc)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Problem with fortran compiler when installing OpenMolcas

That doesn't tell which version. OpenMolcas is tested with 13 and 19, on Linux. That should work, anything else maybe not.

shaoh

Member

Registered: 2019-07-18

Posts: 10

Re: Problem with fortran compiler when installing OpenMolcas

I have tried to re-build the installation using the latest intel compilers. The cmake info is as following:

shaoh@ln0004 [~/OMolcas_Install/build] % cmake ../OpenMolcas/
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v18.09-613-g900e997
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring HDF5 support:
-- HDF5: Using hdf5 compiler wrapper to determine C configuration
-- HDF5_INCLUDE_DIRS: /panfs/roc/msisoft/anaconda/anaconda3-2018.12/include
-- HDF5_C_LIBRARIES: /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib/libhdf5.so;/usr/lib64/librt.so;/usr/lib64/libpthread.so;/panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib/libz.so;/usr/lib64/libdl.so;/usr/lib64/libm.so
Configuring linear algebra libraries:
-- Using Intel Math Kernel Library (MKL)
-- MKLROOT = /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl
-- MKL_INCLUDE_PATH = /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/include
-- MKL_LIBRARY_PATH = /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64
-- LINALG_LIBRARIES: /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64/libmkl_intel_ilp64.so;/panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64/libmkl_core.so;/panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64/libmkl_sequential.so
Gromacs interface DISABLED
BLOCK interface DISABLED
CHEMPS2 interface DISABLED
MSYM support DISABLED
DMRG support DISABLED
HDF5 QCMaquis interface DISABLED
NECI interface DISABLED
EFP interface DISABLED
GEN1INT support DISABLED
libwfa support DISABLED
NEVPT2 support DISABLED
Configuring external GRID_IT:
-- Source found, external GRID_IT enabled
Configuring runtime environment settings:
-- DEFMOLCASMEM:  2048
-- DEFMOLCASDISK: 20000
-- RUNSCRIPT:    $program $input
-- RUNBINARY:    $program
-- RUNBINARYSER: $program
Build type: Release
-- C compiler: /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/bin/intel64/icc
-- C compiler flags:  -std=gnu99 -O2
-- Fortran compiler: /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/bin/intel64/ifort
-- Fortran compiler flags:  -fpp -i8 -r8 -heap-arrays -O2 -traceback
-- Definitions: _MOLCAS_;_I8_;_LINUX_;_MKL_
-- Debug definitions:
-- pymolcas: added to targets
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_;-D_MKL_
Configuring documentation
-- Sphinx compiler: /panfs/roc/msisoft/anaconda/anaconda3-2018.12/bin/sphinx-build
-- LaTeX compiler: no latexmk available, pdf documentation disabled
Install directory: /opt/molcas
-- Configuring done
CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target vibrot.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target seward.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target rasscf.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target quater.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target qmstat.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target mrci.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target mpprop.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target mcpdft.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target mbpt2.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target loprop.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target localisation.exe
  because files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target poly_aniso.exe
  because files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target last_energy.exe
  because files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target guga.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target guessorb.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target ffpt.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target extf.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target espf.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target surfacehop.exe
  because files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target cpf.exe because files
  in some directories may conflict with libraries in implicit directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target cht3.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target chcc.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target ccsdt.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target averd.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target motra.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target single_aniso.exe
  because files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target casvb.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target mclr.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target scf.exe because files
  in some directories may conflict with libraries in implicit directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target grid_it.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target rpa.exe because files
  in some directories may conflict with libraries in implicit directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target gugadrt.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target expbas.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target slapaf.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target alaska.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target gateway.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target rassi.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target
  numerical_gradient.exe because files in some directories may conflict with
  libraries in implicit directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target mckinley.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target caspt2.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target gugaci.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target genano.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.


CMake Warning at CMakeLists.txt:2755 (add_executable):
  Cannot generate a safe runtime search path for target dynamix.exe because
  files in some directories may conflict with libraries in implicit
  directories:

    runtime library [libmkl_intel_ilp64.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_core.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib
    runtime library [libmkl_sequential.so] in /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 may be hidden by files in:
      /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib

  Some of these libraries may not be found correctly.

  
-- Generating done
-- Build files have been written to: /home/cramercj/shaoh/OMolcas_Install/build

As it warned, this installation simply does not work anymore. I tryied to run a simple test calculation and saw following error message:

...

End of Input

>>> COPY $WorkDir/$Project.RasOrb /$CurrDir/$Project.RasOrb

>>> COPY $CurrDir/$Project.RasOrb INPORB

&GRID_IT
sparse
select
1:1-4, 2:1-2, 3:1-2, 5:1-4, 6:1-2, 7:1-2

>>> COPY $WorkDir/$Project.lus $CurrDir/$Project.lus

&CASPT2
IPEA
0.25
Imaginary
0.2
End Of Input

-- ----------------------------------


Aborting...
Unknown module: gateway

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Problem with fortran compiler when installing OpenMolcas

Apparently there is a conflict between /panfs/roc/intel/x86_64/2019/parallel_studio_xe_msi/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64 and /panfs/roc/msisoft/anaconda/anaconda3-2018.12/lib, you may need to disable one of them. (I don't know how, that depends on the system configuration/management.)