Search found 9 matches

by jfct_sussex
19 Feb 2020, 17:36
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

setup still fails with the --mpi flag and without the --mkl=sequential flag. [~/dalton]$ module list Currently Loaded Modulefiles: 1) mpi/openmpi-x86_64 but ./setup --fc=gfortran --cc=gcc --cxx=g++ --mpi | tee setup.out works fine except for -- Performing Test MPI_COMPATIBLE -- Performing Test MPI_C...
by jfct_sussex
19 Feb 2020, 15:50
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

Thank you - I did module load mpi/openmpi-x86_64 and then setup which gave FC=gfortran CC=gcc CXX=g++ cmake -DENABLE_MPI=ON -DENABLE_SGI_MPT=OFF -DENABLE_OPENMP=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OF...
by jfct_sussex
19 Feb 2020, 15:32
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

I have Intel impi installed and also openmpi, both done through dnf from the appropriate repo.

locate <name> gives me

/opt/intel/impi/2019.6.166 and a bunch of other places, all in /opt

and

/etc/openmpi-x86_64

/usr/include/openmpi-x86_64
by jfct_sussex
19 Feb 2020, 11:11
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

OK. I ran ./setup --fc=gfortran --cc=gcc --cxx=g++ --mpi --mkl=sequential | tee setup.out which gave me FC=gfortran CC=gcc CXX=g++ cmake -DENABLE_MPI=ON -DENABLE_SGI_MPT=OFF -DENABLE_OPENMP=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINK...
by jfct_sussex
18 Feb 2020, 18:59
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

Hi Magnus I've finally managed to get it to go at the most basic level, without --mkl=parallel and without --mpi - both failed and gave errors. I used ./setup --fc=gfortran --cc=gcc --cxx=g++ cd build make and now the tests are passing though slowly. I'll post the test times when they're done. Next ...
by jfct_sussex
17 Feb 2020, 20:48
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

Also - my home machine has a large number of processors - is there any way to exploit this using Dalton to speed things up?
by jfct_sussex
17 Feb 2020, 20:47
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

Hi Magnus - I downloaded the tar.gz file from the Dalton download page and followed the instructions from there. I ran ctest and all of them failed but I wonder whether I've been following the instructions from the installation manual and none of it is right so I'm going to run again with the git co...
by jfct_sussex
14 Feb 2020, 18:21
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

Re: gen1int and CMakeLists.txt.

Hi Magnus Thank you so much. I ditched the --mkl=parallel as it crashed the first make attempt but I now have a dalton.x target sitting on my hard drive. I'll test it and then report back if there are any failures. I think it's important to change the installation instructions - it's completely erro...
by jfct_sussex
13 Feb 2020, 18:10
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 11741

gen1int and CMakeLists.txt.

I have tried to install Dalton 2018 after downloading the tar.gz file from the github site. I have intel mkl installed on a fedora 30 linux system. My .setup command was ./setup --fc=gfortran --cc=gcc --cxx=g++ --int64 --mkl=parallel --gpu which was successful, giving me the message "configure step ...