Search found 249 matches

by bast
05 Aug 2014, 15:30
Forum: Running Dalton
Topic: OPTIMIZATION PROBLEM
Replies: 14
Views: 13782

Re: OPTIMIZATION PROBLEM

I am done with LSDalton. But there are problems which need to be solved. I have posted my problems on LSDalton section. please reply. this is vacation time and therefore it may take time until a question is replied. but anyway the "Running DALTON" section is not the right place to remind about unre...
by bast
31 Jul 2014, 12:32
Forum: Running Dalton
Topic: OPTIMIZATION PROBLEM
Replies: 14
Views: 13782

Re: OPTIMIZATION PROBLEM

based on the output it seems that you submit with dalton -mb 1000.
what i would try is to use 6 cores on each node and submit with perhaps -mb 3000?
alternatively you can try LSDalton which i would expect to perform better
for this system (and which allocates memory dynamically).
by bast
31 Jul 2014, 09:01
Forum: Running Dalton
Topic: OPTIMIZATION PROBLEM
Replies: 14
Views: 13782

Re: OPTIMIZATION PROBLEM

I was trying to optimize using second order method without frequency calculation. I am suffering with memory problem. PLease suggest me what to do. I have 6 computing nodes with 24 GB and 12 cores each. MEMGET ERROR, insufficient free space for next allocation ( Need: 530559459, available (LFREE): ...
by bast
31 Jul 2014, 09:00
Forum: Running Dalton
Topic: OPTIMIZATION PROBLEM
Replies: 14
Views: 13782

Re: OPTIMIZATION PROBLEM

In the same folder in which there is input file I used to untar the previous file and use .RESTART in **WAVE FUNCTION Section. Please tell me the correct way. I increased the no of steps. that is ok. no this is not the correct way in case you use the dalton script. the correct way is to extract the...
by bast
22 Jul 2014, 10:52
Forum: Running Dalton
Topic: OPTIMIZATION PROBLEM
Replies: 14
Views: 13782

Re: OPTIMIZATION PROBLEM

how did you restart the calculation?
you can increase the number of steps with .MAX IT, see page 201 of the manual.
by bast
22 Jul 2014, 10:50
Forum: Installing Dalton
Topic: Ctest failed for installation with mkl and int64
Replies: 13
Views: 18211

Re: Ctest failed for installation with mkl and int64

thanks - great to know. happy computing with Dalton!
radovan
by bast
22 Jul 2014, 10:48
Forum: Installing Dalton
Topic: Installation on Cygwin
Replies: 13
Views: 18954

Re: Installation on Cygwin

thanks. the setup script sets the variables FC, CC, CXX in your case to mpif90, mpicc, mpicxx. cmake then checks this: IF($ENV{FC} MATCHES ".+") GET_FILENAME_COMPONENT(CMAKE_Fortran_COMPILER_INIT $ENV{FC} PROGRAM PROGRAM_ARGS CMAKE_Fortran_FLAGS_ENV_INIT) IF(CMAKE_Fortran_FLAGS_ENV_INIT) SET(CMAKE_F...
by bast
18 Jul 2014, 11:35
Forum: Installing Dalton
Topic: Installation on Cygwin
Replies: 13
Views: 18954

Re: Installation on Cygwin

i don't know cygwin but what all these errors probably mean is that if you type mpif90 --version you probably get mpif90: command not found when you type: ./setup --mpi ... then cmake tries to compile with mpif90, mpicc, and mpicxx. these are either not in the PATH or have different name on cygwin.
by bast
16 Jul 2014, 17:46
Forum: Installing Dalton
Topic: Installation on Cygwin
Replies: 13
Views: 18954

Re: Installation on Cygwin

I still need some clues. Installation was successful (there were several warnings, something about implicit declaration of function strcasecmp), but testing was not - i didn't run all the tests, but there were 3 or 4 errors in the first 50 tests. Thanks in advance UPD I found the problem. Windows d...
by bast
14 Jul 2014, 16:53
Forum: Installing Dalton
Topic: Installation on Cygwin
Replies: 13
Views: 18954

Re: Installation on Cygwin

sukusap wrote:Yes I am using the latest version of Dalton 2013.3
i have no possibility to test Dalton on (cyg)win and therefore cannot create installation
instructions. so if you experience problems other than those
already reported, then please post them in this forum.
by bast
14 Jul 2014, 12:48
Forum: Installing Dalton
Topic: Installation on Cygwin
Replies: 13
Views: 18954

Re: Installation on Cygwin

we have fixed the problem with M_PI on Cygwin in Dalton 2013.2 - are you using the latest version
of Dalton?
by bast
14 Jul 2014, 12:44
Forum: Running Dalton
Topic: Orbitals plotting- cut at strange place
Replies: 1
Views: 3732

Re: Orbitals plotting- cut at strange place

it seems that you can tune this with the .INCREMENT
keyword, see page 312 of the manual.
by bast
14 Jul 2014, 12:35
Forum: Running Dalton
Topic: Too large value
Replies: 3
Views: 4562

Re: Too large value

to print more digits before the comma edit DALTON/rsp/rspvec.F line 1605:
WRITE(LUPRI,'(2(A,F9.6),A,6(A1),A,F16.8)'
edit the "F16.8" (either increase the 16 or change "F" to "E").
few lines later same change for the restart file.
by bast
10 Jul 2014, 14:29
Forum: Announcements
Topic: 2013.4 patch
Replies: 0
Views: 8027

2013.4 patch

Dear Dalton users, we have released few fixes as the 2013.4 patch (changes are listed below). You can apply the patch in-place using the update.py script. After that you need to compile the changes: $ cd build $ make Alternatively you can download the 2013.4 version as a new tarball from http://dalt...
by bast
10 Jul 2014, 12:18
Forum: Installing Dalton
Topic: Ctest failed for installation with mkl and int64
Replies: 13
Views: 18211

Re: Ctest failed for installation with mkl and int64

dear Leonardo, without the error messages i have to guess and my guess is that your compilers are GNU and not Intel. if you compile with GNU, then you want to do this: export MATH_ROOT=/opt/intel/mkl # adapt ./setup --mpi --omp in the configuration output you should see that setup found the MKL libr...
by bast
07 Jul 2014, 17:34
Forum: Installing Dalton
Topic: Ctest failed for installation with mkl and int64
Replies: 13
Views: 18211

Re: Ctest failed for installation with mkl and int64

ok from the different posts it looks like your dalton script
launches dalton with /opt/intel/composer_xe_2013_sp1.0.080/mpirt/bin/intel64/mpiexec
but you rather want to use /usr/bin/mpiexec (i am guessing the correct launcher is there)
for this edit build/dalton, look for "MPIRUN="
by bast
07 Jul 2014, 15:13
Forum: Installing Dalton
Topic: Ctest failed for installation with mkl and int64
Replies: 13
Views: 18211

Re: Ctest failed for installation with mkl and int64

hi Leo, please send the output of this: $ grep -i MPI_Fortran build/CMakeCache.txt i assume that you submit interactively (without queuing system or scheduler) because this is your own machine, right? i don't think there is a problem in the input. the .PARALLEL keyword is not needed since 2011 (the ...
by bast
03 Jul 2014, 13:47
Forum: Installing Dalton
Topic: Installation on Cygwin
Replies: 13
Views: 18954

Re: Installation on Cygwin

please describe the problem otherwise it is difficult to help.
by bast
26 Jun 2014, 15:47
Forum: Installing Dalton
Topic: Ctest failed for installation with mkl and int64
Replies: 13
Views: 18211

Re: Ctest failed for installation with mkl and int64

dear Leonardo, first of all most likely you don't need --int64. this can be a reason for the failing tests. do not use this flag unless you are sure that you need it. then with --mkl=parallel you link to a threaded MKL. check MKL_NUM_THEADS when you run with ctest -j12. otherwise you run 12 tests at...
by bast
16 Jun 2014, 23:29
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57364

Re: Installing Dalton on Ubuntu

here is a complete installation walk through for Dalton 2013 with GNU and OpenMPI on Ubuntu 12.04 x86_64:
https://gist.github.com/rbast/421fd146d8985cb2bddc
by bast
15 Jun 2014, 19:56
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57364

Re: Installing Dalton on Ubuntu

thanks for the output. i am a bit confused since the paths change in the course of the thread. so from the CMakeCache.txt you see that Dalton is built with the wrappers located in /home/varunkundi/SOFT/MPICH/bin and that it will use the MPI headers located in /home/varunkundi/SOFT/MPICH/include. i h...
by bast
15 Jun 2014, 18:06
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57364

Re: Installing Dalton on Ubuntu

can you please send the output of this (in your build directory):

Code: Select all

grep MPI_Fortran CMakeCache.txt
by bast
15 Jun 2014, 16:25
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57364

Re: Installing Dalton on Ubuntu

can you please describe what the solution was? normally the error means
that the file behind "which mpif90" does not exist.
by bast
15 Jun 2014, 15:11
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 23748

Re: error when run two photon absorption calculate

if you have the possibility to try this with 2013.3, please do. it is possible that this problem is still there. in general, to simplify and speed up debugging, try to isolate the problem. remove everything from the input file which is irrelevant for the problem, find the smallest system (molecule a...
by bast
15 Jun 2014, 14:30
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57364

Re: Installing Dalton on Ubuntu

before going into the .bashrc, please try this: $ export PATH=/home/user/MPI/openmpi-1.8.1/bin:$PATH $ export LD_LIBRARY_PATH=/home/user/MPI/openmpi-1.8.1/bin/lib:$LD_LIBRARY_PATH $ which mpif90 now mpf90 has to point to /home/user/MPI/openmpi-1.8.1/bin/mpif90. if not, then no reason to look for pro...