Search found 9 matches

by mikep219
06 Aug 2020, 15:30
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 1780

Re: lsdalton 2018 build error - missing xcfun

Hi Jógvan,

Many thanks - after cloning with your recommended git command it builds without error. As my attempts to find an install guide seem to have lead me to a couple of out-of-date web pages, can I confirm that what I'm cloning here is the latest stable version of lsdalton?

Regards,
Mike
by mikep219
06 Aug 2020, 13:56
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 1780

Re: lsdalton 2018 build error - missing xcfun

Hi Pete, Thanks for the suggestion but I'm afraid it didn't work. I found mention of the use of --recursive on another build guide page here: https://gitlab.com/dalton/lsdalton/tree/release/2018 That includes several git commands: git clone --recursive https://gitlab.com/dalton/lsdalton.git and (aft...
by mikep219
06 Aug 2020, 12:48
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 1780

lsdalton 2018 build error - missing xcfun

I'm following the build instruction posted here: https://gitlab.com/dalton/lsdalton/blob/master/README.md along with a very vanilla build (e.g. just running "./setup". After setup is run and I cd into the build directory, the make command fails quicky with: ===== Scanning dependencies of target xcfu...
by mikep219
07 Feb 2020, 16:18
Forum: Installing Dalton
Topic: Advice on paralllel builds
Replies: 4
Views: 2687

Re: Advice on paralllel builds

Thanks for explaining - that cuts down the number of test builds I need to try!
by mikep219
07 Feb 2020, 15:56
Forum: Installing Dalton
Topic: Help troubleshooting rsp_cpph ctest failure
Replies: 4
Views: 2216

Re: Help troubleshooting rsp_cpph ctest failure

Thanks for checking. I'll make that install live and let the researchers test it out.
by mikep219
07 Feb 2020, 15:53
Forum: Installing Dalton
Topic: Advice on paralllel builds
Replies: 4
Views: 2687

Re: Advice on paralllel builds

Thanks for the advice. Looking at the help output for the setup script, I'm seeing an option "--omp" for OpenMP - I'm also seeing several omp pragma lines in the C++ source code files. Maybe this is a new feature for Dalton?
by mikep219
07 Feb 2020, 10:25
Forum: Installing Dalton
Topic: Help troubleshooting rsp_cpph ctest failure
Replies: 4
Views: 2216

Re: Help troubleshooting rsp_cpph ctest failure

Thanks. Running a diff shows a lot of output, but of of the numerics seems to differ at or past the 10th sig fig. I'm attaching the log file.
by mikep219
06 Feb 2020, 17:25
Forum: Installing Dalton
Topic: Help troubleshooting rsp_cpph ctest failure
Replies: 4
Views: 2216

Help troubleshooting rsp_cpph ctest failure

My current build of Dalton 2018.2 fails the rsp_cpph ctest with what I suspect is a numeric error. Running "sh rsp_cpph.check rsp_cpph.log" gives the output: PHOSPHORESCENCE NOT CORRECT ( test = 23; control = 24 ); THERE IS A PROBLEM I'd hoped it might be easy to tease apart the $GREP / eval structu...
by mikep219
06 Feb 2020, 17:20
Forum: Installing Dalton
Topic: Advice on paralllel builds
Replies: 4
Views: 2687

Advice on paralllel builds

[Standard caveat: I'm an HPC Sysadmin, not a Chemist] One of our local Chemists has asked me to build and install Dalton on our cluster. I'm using Intel compilers with the following build options: ./setup --mpi --mkl=sequential and some of the ctest checks are failing with the error: ---- WARNING: C...