Search found 249 matches

by bast
07 May 2015, 23:03
Forum: Installing Dalton
Topic: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one node
Replies: 11
Views: 17357

Re: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one n

After some tests, I found that making these changes in the dalton and lsdalton files worked: $MPIEXEC -np $optn $DALTON_EXECUTABLE >> srun $DALTON_EXECUTABLE $MPIEXEC -np $optn $MPI >> srun $MPI and then run with dalton -N <procs> -noappend -t <some tempdir> .... in the job script. thanks! and sett...
by bast
07 May 2015, 22:58
Forum: Running Dalton
Topic: Excited state electron densities?
Replies: 3
Views: 5086

Re: Excited state electron densities?

hi, AFAIK this is not available "out of the box" via a keyword but Dalton calculates all that is required to construct such a density. this can be done from the knowledge of the MO coefficients and the solution vector which is computed and available in a response calculation. i will not have the tim...
by bast
05 May 2015, 19:35
Forum: Installing Dalton
Topic: Problems with testing of dalton installation
Replies: 6
Views: 11029

Re: Problems with testing of dalton installation

Evg wrote:Just a short follow-up:

is python needed/called during a normal dalton run (not testing run)?
no it is not. it is only used during configuration, testing, and source code generation.
by bast
29 Apr 2015, 11:53
Forum: Installing Dalton
Topic: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one node
Replies: 11
Views: 17357

Re: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one n

if you have local scratch space then i recommend to use it in production. i admit that the tests are not trivial to run across nodes with local scratch. what i would do is to run the test set on one node. if this looks ok, it is not needed to test again across nodes. then i would calibrate a proper ...
by bast
29 Apr 2015, 08:19
Forum: Installing Dalton
Topic: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one node
Replies: 11
Views: 17357

Re: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one n

i think it is 8. but normally if it works on one node and fails or more than one, then the question is whether the machine accesses a global scratch or whether it uses local scratch disks. if the latter then there might be a problem with the distribution of input files, IOW one of the nodes then can...
by bast
24 Apr 2015, 18:52
Forum: General discussions
Topic: Performance: MPI (OpenMPI) vs. threaded (OpenMP)
Replies: 9
Views: 17746

Re: Performance: MPI (OpenMPI) vs. threaded (OpenMP)

hi Tobias, i will for the moment not discuss whether the calculation is expected to scale with OMP or not but discuss the findings that you see. first of all "busy" CPUs does not mean that the calculation scales. the CPUs can be busy for a myriad of reasons: waiting for data or synchronizing or some...
by bast
22 Apr 2015, 21:45
Forum: Installing Dalton
Topic: Dalton with OpenMPI, GCC, ACML - testing fails.
Replies: 18
Views: 23618

Re: Dalton with OpenMPI, GCC, ACML - testing fails.

hi, if you set the env variable DALTON_LAUNCHER or LSDALTON_LAUNCHER then the underlying dalton/lsdalton scripts will use this launcher and ignore DALTON_NUM_MPI_PROCS so you don't need to set the latter in addition. the DALTON_LAUNCHER and LSDALTON_LAUNCHER allows to launch with launchers other th...
by bast
22 Apr 2015, 21:37
Forum: Installing Dalton
Topic: Dalton with OpenMPI, GCC, ACML - testing fails.
Replies: 18
Views: 23618

Re: Dalton with OpenMPI, GCC, ACML - testing fails.

hi, if you set the env variable DALTON_LAUNCHER or LSDALTON_LAUNCHER then the underlying dalton/lsdalton scripts will use this launcher and ignore DALTON_NUM_MPI_PROCS so you don't need to set the latter in addition. the DALTON_LAUNCHER and LSDALTON_LAUNCHER allows to launch with launchers other tha...
by bast
20 Apr 2015, 14:13
Forum: Installing Dalton
Topic: Dalton with OpenMPI, GCC, ACML - testing fails.
Replies: 18
Views: 23618

Re: Dalton with OpenMPI, GCC, ACML - testing fails.

I am unsure where the logs for the failed tests are? All I can find in test/ are the succeeded tests. There are also files of the type "test_walk_vibave2_failed_2015-04-17T15_41-21885", but they appear to be binary files? There is a little bit of info in the main "LastTest.log" (too big to attach),...
by bast
20 Apr 2015, 13:44
Forum: Installing Dalton
Topic: Dalton with OpenMPI, GCC, ACML - testing fails.
Replies: 18
Views: 23618

Re: Dalton with OpenMPI, GCC, ACML - testing fails.

dear Birgitte, we do not have an official recommended set of compilers and libraries. however, i will point you to this site that can be useful: https://testboard.org/cdash/index.php?project=Dalton here we aggregate nightly test results from a number of machines and compilers/libaries. scroll to the...
by bast
26 Mar 2015, 23:13
Forum: Installing Dalton
Topic: running test
Replies: 2
Views: 6970

Re: running test

Yes there is. Try "man ctest" and look for -I.
in other words to run tests 25-100:
$ ctest -I 25,100,1
by bast
21 Mar 2015, 12:14
Forum: Feature suggestions
Topic: Interoperability: API/library model for integrals using HDF5
Replies: 4
Views: 9545

Re: Interoperability: API/library model for integrals using

taylor wrote:In fact, now I think about it I sent it Radovan Bast last year, so worst case he might be able to send it back to me!
indeed i have it in the mailbox. sending it now to Pete :-)
by bast
19 Mar 2015, 17:28
Forum: Installing Dalton
Topic: make test failed
Replies: 13
Views: 19754

Re: make test failed

Yes indeed Dalton has been compiled without mpi and everything is fine. I recently install mpi for my Desktop and go for parallel execution. Following command has been tested Which mpif90, which mpicc, which mpicxx has been used and found ok. Setup command, setup_make_output and last temp log file ...
by bast
19 Mar 2015, 08:42
Forum: Installing Dalton
Topic: make test failed
Replies: 13
Views: 19754

Re: make test failed

first of all "make" includes "make dalton.x" and "make lsdalton.x". then to debug the MPI problem i recommend to run a single MPI calculation to see whether this works. also please mind that here "make test" does not know on how many MPI tasks it should run, so please specify this: $ export DALTON_L...
by bast
18 Mar 2015, 00:11
Forum: Installing Dalton
Topic: Make error [lslib_tester.x] Error 1, [CMakeFiles/lslib_teste
Replies: 7
Views: 11019

Re: Make error [lslib_tester.x] Error 1, [CMakeFiles/lslib_t

hi, can you please clearly summarize what worked and what failed? under which conditions are you able to compile and under which conditions does compilation/linking fail? the warnings about "has no symbols" i can understand because these files really have no symbols - they are empty (to other develo...
by bast
17 Mar 2015, 09:05
Forum: Installing Dalton
Topic: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)
Replies: 7
Views: 13092

Re: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)

Dear Sirs, I'm a Dalton new user and I found myself strugling to install Dalton2015.0 in UBUNTU 12.04 LTS (64bit). Here's the question: if i simply run ./setup, followed by make in the /build folder everything runs smoothly and the instalation is sucessfull. However, every test in the test suite fa...
by bast
08 Mar 2015, 10:13
Forum: Running Dalton
Topic: tests fail
Replies: 11
Views: 10026

Re: tests fail

Okay this is really embarrassing, I recompiled it several times and all of my tests were failing still. I spent a while staring at it and then I realized that my Tmp_scratch directory for the tests was directed to a folder I didn't have access too. I changed my path and everything worked fine. Real...
by bast
06 Mar 2015, 16:23
Forum: Running Dalton
Topic: tests fail
Replies: 11
Views: 10026

Re: tests fail

abregman wrote:I actually tinkered around with it for a while last night and got it working
all but three test passed!
Thanks for your help guys
ok but in this case please write what the problem was and how you solved it. this will help others who hit the same problem.
by bast
06 Mar 2015, 16:19
Forum: Running Dalton
Topic: tests fail
Replies: 11
Views: 10026

Re: tests fail

and please have a look in build/Testing/Temporary/LastTest.log
and search for "fail".
by bast
05 Mar 2015, 22:38
Forum: Running Dalton
Topic: tests fail
Replies: 11
Views: 10026

Re: tests fail

dear Avi,
have a look in build/Testing/Temporary/LastTest.log
for clues. i think it is probably an env variable that is not set.
radovan
by bast
19 Feb 2015, 23:22
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 27947

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

hi Bernd, yes i've seen this before. this is something we need to fix. i post here the relevant part of the problem for others: Linking Fortran executable dalton.x Undefined symbols for architecture x86_64: "___pe_variables_MOD_pe_gspol", referenced from: _pe_rsplno_ in libdalton.a(pe_dalton_interfa...
by bast
19 Feb 2015, 18:01
Forum: Announcements
Topic: Release of Dalton2015
Replies: 1
Views: 6737

Re: Release of Dalton2015

Dear Dalton and LSDalton users,

we had an issue with the release tarball
which was incomplete. This has been fixed now.
For those of you who already have downloaded
the tarball prior to this notice, you have to download
again. I apologize for the inconvenience.

best regards,
radovan
by bast
19 Feb 2015, 17:59
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 27947

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

bast wrote:
Bernd S. wrote:P.S.: is ls-openrsp in external really supposed to be empty?
hi Bernd, i hit the same problem (ls-openrsp). we are looking into it.
radovan
hi Bernd, the tarball was incomplete. it is fixed now. thanks for letting us know.
best regards,
radovan
by bast
19 Feb 2015, 17:02
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 27947

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

There seems to be another problem as it doesn't work with the compilers and libraries I used with DALTON 2013: GCC_VERSION=4.6.4 MPI_VERSION=openmpi-1.4.5 MATH_ROOT=/opt/ATLAS/3.10.1/lib ../setup --mpi --int64 --blas auto --lapack auto -D BLAS_TYPE=ATLAS -D LAPACK_TYPE=ATLAS Best, Bernd P.S.: is ls...
by bast
15 Feb 2015, 10:43
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15900

Re: basis set error

it is surprising to me that the "make install"ed version behaves differently. "make install" basically just copies it. is it possible that you run them in different terminals which possibly have different environment settings? i am thinking here about the LD_LIBRARY_PATH which should contain your MK...