No dalton.x file after compilation without errors

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Addiw7
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No dalton.x file after compilation without errors

Post by Addiw7 » 08 Dec 2016, 16:46

Dear All,

I try to install Dalton 2016.1 on Linux system using either Intel 15.0.1 or Intel 16.0. I have performed the configuration with following command:

./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx -D ENABLE_CHEMSHELL=ON

and the setup script returned only one failure:
-- Performing Test MPI_F90_I8 - Failed

Anyway, I have run the make in build directory. The compilation proceeds without any errors and the last message I get from
it is:

[ 99%] Building Fortran object CMakeFiles/tools/aces2dalton.dir/DALTON/tools/aces2dalton.f90.o
Linking Fortran executable tools/aces2dalton
[ 99%] Built target tools/aces2dalton
Scanning dependencies of target distances
[ 99%] Building Fortran object CMakeFiles/tools/distances.dir/DALTON/tools/distances.f90.o
Linking Fortran executable tools/distances
[ 99%] Built target tools/distances
Scanning dependencies of target labread
[ 99%] Building Fortran object CMakeFiles/tools/labread.dir/DALTON/tools/labread.f.o
Linking Fortran executable tools/labread
[ 99%] Built target tools/labread
Scanning dependencies of target xyz2dalton
[100%] Building Fortran object CMakeFiles/tools/xyz2dalton.dir/DALTON/tools/xyz2dalton.f90.o
Linking Fortran executable tools/xyz2dalton
[100%] Built target tools/xyz2dalton


So I run make test and all of the tests fail ... . Besides I have noticed that even though in CMakeFiles/dalton.dir/DALTON/ there is a bunch of '*.o' files
there is no build/dalton.x and I guess this is what I should get after compilation, right?

Any ideas on what I could do wrong? Also below you may see part of the Testing/Temporary/LastTest.log file:

Start testing: Dec 08 16:16 CET
----------------------------------------------------------
1/457 Testing: dft_ac_grac
1/457 Test: dft_ac_grac
Command: "/usr/bin/python" "/home/addiw17/Dalton2016/DALTON-Source/DALTON/test/dft_ac_grac/test" "--binary-dir=/home/addiw17/Dalton2016/DALTON-Source/build" "--work-dir=/home/addiw17/Dalton2016/DALTON-Source/build/test/dft_ac_grac" "--verbose" "--log=/home/addiw17/Dalton2016/DALTON-Source/build/test/dft_ac_grac/runtest.stderr.log"
Directory: /home/addiw17/Dalton2016/DALTON-Source/build
"dft_ac_grac" start time: Dec 08 16:16 CET
Output:
----------------------------------------------------------
ERROR: crash during ['/home/addiw17/Dalton2016/DALTON-Source/build/dalton', '-noarch', '-nobackup', 'dft_ac_grac', 'N2_aug-cc-pVDZ']

running test: dft_ac_grac N2_aug-cc-pVDZ
<end of output>
Test time = 0.06 sec
----------------------------------------------------------
Test Failed.
"dft_ac_grac" end time: Dec 08 16:16 CET
"dft_ac_grac" time elapsed: 00:00:00
----------------------------------------------------------


The error for all other tests are the same.

What is more, also for the serial version configured with
./setup --fc=ifort --cc=icc --cxx=icpc --mkl=parallel

I get exactly the same errors.

Best regards,
Dawid

hjaaj
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Re: No dalton.x file after compilation without errors

Post by hjaaj » 11 Dec 2016, 20:19

I do not know much about this, because I have never been involved in using Dalton with chemshell. But I do know that when you enable chemshell, then no dalton.x will be produced, because dalton is supposed to be called as a subroutine to chemshell (AFAIK). This is the reason you do not get a dalton.x. If you remove the -D ENABLE_CHEMSHELL=ON you will get a dalton.x. If you really wanted to run Dalton with chemshell, ask again, and I hope some of my co-authors knowing more about this will answer.

-- Hans Jørgen.

erik
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Re: No dalton.x file after compilation without errors

Post by erik » 11 Dec 2016, 20:33

For -- Performing Test MPI_F90_I8 - Failed, it looks to me at a first glance as a tst for 64 bit integers.
I assume you don't have (or want) 64 bit integers, and it is most likely also not necessary, so this I think can safely be ignored.

-Erik

Addiw7
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Re: No dalton.x file after compilation without errors

Post by Addiw7 » 12 Dec 2016, 09:31

Dear All,

Thank you very much for contributing. I also contacted my system administrator on those issues and he gave me the same explanations as you did.
Nevertheless, I am still experiencing some issues with MPI version of compiled code. They must be related to the way the OpenMPI is compiled in my computing centre.
Anyway as soon as I find out something new, I will let you know if I finally properly compiled the code.

Regards,
Dawid

bast
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Re: No dalton.x file after compilation without errors

Post by bast » 12 Dec 2016, 09:35

Just adding to this that -D ENABLE_CHEMSHELL=ON was designed to be used by the ChemShell code (which then builds Dalton) and not when compiling Dalton directly. When ChemShell builds the code, it needs the Dalton libraries and not the executable.

Addiw7
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Re: No dalton.x file after compilation without errors

Post by Addiw7 » 12 Dec 2016, 09:51

bast wrote:Just adding to this that -D ENABLE_CHEMSHELL=ON was designed to be used by the ChemShell code (which then builds Dalton) and not when compiling Dalton directly. When ChemShell builds the code, it needs the Dalton libraries and not the executable.
Right, I did not know that (until now). In fact I would like to use ChemShell with Dalton linked directly. Thank you for clearing that out.

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