Search found 249 matches

by bast
11 Jun 2014, 07:29
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

hi, you have built OpenMPI with: ./configure CC=gcc CXX=g++ FC=gfortran F90=gfortran --prefix=/path make all install i don't know whether "/path" is really "/path". if yes, then "which mpif90" should give /path/bin/mpif90 and not /usr/bin/mpif90 and if it is not pointing to where you want it to poin...
by bast
11 Jun 2014, 00:16
Forum: Announcements
Topic: 2013.3 patch
Replies: 0
Views: 9509

2013.3 patch

Dear Dalton users, we have collected a number of fixes and improvements into the 2013.3 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 2013.3 version as a ...
by bast
10 Jun 2014, 15:40
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

is this the one you installed? try:

Code: Select all

$ mpif90 --version
by bast
10 Jun 2014, 13:05
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

Radovan Sir, As you said I compiled openmpi-1.8.1.tar.gz using ./configure CC=gcc CXX=g++ FC=gfortran F90=gfortran --prefix=/path make all install and configured DALTON using script as given on website ./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx While making the following error is coming into pictu...
by bast
10 Jun 2014, 13:02
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

for customized mpirun calculation you have 3 options as far as i can see: 1) you run dalton.x directly using mpirun and then you have full freedom to specify machinefile etc. for this please consult mpirun documentation. note that input files in this case have to be called DALTON.INP and MOLECULE.IN...
by bast
10 Jun 2014, 10:33
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

sorry i read your first question too quickly but fortunately you asked me again. this is not correct. you can either run the dalton.x binary with mpirun or (preferably) run the dalton script which will run dalton.x with mpirun for you. what you want to use is dalton -N. see the help text with dalton...
by bast
10 Jun 2014, 08:45
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

hi,
with the mpirun command i worry about the spaces in the path.
then with the output file that got lost, run dalton with -o option, then it writes
the output file to the submit directory and you always have it and can follow
it while dalton computes.
radovan
by bast
10 Jun 2014, 07:43
Forum: Running Dalton
Topic: Which Functionals are available for quadratic response.
Replies: 7
Views: 11596

Re: Which Functionals are available for quadratic response.

your question is not forgotten - over the next (hopefully not too many) days
i will compile a full list based on a test against finite difference result.
by bast
08 Jun 2014, 16:46
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

analyzing a core dump is possible but normally the last resort.
then you ask why it happens. this is impossible to answer
since i don't know what you have tried. you provide
no information here that i could use. please describe
what you have tried. perhaps attach an output file.
by bast
06 Jun 2014, 14:51
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

i think this is a bug in the mpich shipped with your version of Ubuntu.
i assume it's 1.4.1. latest mpich release is 3.1.1 which i recommend to
either compile from sources or you use precompiled 3.1.1 deb packages.
alternatively you can compile openmpi.
by bast
04 Jun 2014, 16:56
Forum: Running Dalton
Topic: Work space exceeded in subroutine NUCPRO
Replies: 2
Views: 4626

Re: Work space exceeded in subroutine NUCPRO

hi, "work space exceeded" means that you need to increase
the size of the WORK array (with dalton -mb or -mw).
the default size is -mw=64.
radovan
by bast
04 Jun 2014, 09:16
Forum: Running Dalton
Topic: Which Functionals are available for quadratic response.
Replies: 7
Views: 11596

Re: Which Functionals are available for quadratic response.

dear Varun, you can do this: grep GGA_FUNCTIONAL DALTON/dft/fun-gga.c which gives you this output: Functional B2TPLYPFunctional = GGA_FUNCTIONAL("B2TPLYP", 1, b2tplyp_read); Functional MPW2PLYPFunctional = GGA_FUNCTIONAL("mPW2PLYP", 1, mpw2plyp_read); Functional MPW2KPLYPFunctional = GGA_FUNCTIONAL(...
by bast
03 Jun 2014, 09:13
Forum: Installing Dalton
Topic: Errors While Running CTest
Replies: 10
Views: 16335

Re: Errors While Running CTest

you also asked about slow compilation.
"make" compiles using 1 simultaneous job. does not matter whether
you compile an MPI binary or sequential one.
"make -jN" compiles using N simultaneous jobs. again does not matter
whether this is MPI or sequential.
by bast
03 Jun 2014, 09:06
Forum: Installing Dalton
Topic: Errors While Running CTest
Replies: 10
Views: 16335

Re: Errors While Running CTest

hi, just a quick comment: the -mkl flag works to my knowledge only with Intel compilers. you can use sequential or threaded MKL with GNU but then configure like this: $ export MATH_ROOT=/opt/intel/mkl # adapt to your path if it deviates $ ./setup --mpi then in the output you get from setup/cmake loo...
by bast
02 Jun 2014, 13:26
Forum: Installing Dalton
Topic: Errors While Running CTest
Replies: 10
Views: 16335

Re: Errors While Running CTest

lyzhao wrote:try to recompile dalton with ./setup --fc=ifort --cc=icc --cxx=icpc --mkl=parallel --mpi
the correct way to get a MPI binary is either

Code: Select all

$ ./setup --mpi [--mkl=parallel|sequential]
or

Code: Select all

$ ./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx [--mkl=parallel|sequential]
both do exactly the same thing.
by bast
02 Jun 2014, 13:23
Forum: Installing Dalton
Topic: Errors While Running CTest
Replies: 10
Views: 16335

Re: Errors While Running CTest

hi,
i think you (Alan) did everything right (assuming you wanted a non-MPI binary)
but i suspect that you have perhaps also set
export DALTON_NUM_MPI_PROCS=8
is this the case? if yes, then i can explain you what happened.
otherwise i don't understand where the mpirun comes from.
radovan
by bast
18 May 2014, 22:41
Forum: Running Dalton
Topic: difference in CPU time and Wall time
Replies: 5
Views: 7083

Re: difference in CPU time and Wall time

please send an example output.
without output i can only speculate: threading, or the execution is waiting
for some resource (file I/O) or other processes running at the same
time.
by bast
14 May 2014, 08:38
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

dear Varun,
it seems that the same problem is discussed here:
http://daltonprogram.org/forum/viewtopi ... t_ma#p1203
have you installed the MPI library yourself? if so, how?
best wishes,
radovan
by bast
08 May 2014, 12:25
Forum: Running Dalton
Topic: Run two-photon transition
Replies: 11
Views: 11003

Re: Run two-photon transition

dear Xu, please attach your output (or inputs if you do not want to share the output
but the output is more useful) to this thread. please do not send these files via internal messages.
thank you,
radovan
by bast
08 May 2014, 08:33
Forum: Running Dalton
Topic: Run two-photon transition
Replies: 11
Views: 11003

Re: Run two-photon transition

hi, a general remark is that if the calculation stops without any error message then there is not much we can say either. the only thing we can do then is to inspect input files and perhaps try to reproduce the problem and perhaps use some tools to find out why it crashes. but also this is impossibl...
by bast
06 May 2014, 11:56
Forum: Running Dalton
Topic: BASPRO error
Replies: 13
Views: 12776

Re: BASPRO error

great. glad it works. we have increased some of the parameters
for the next patch meaning that such edits won't be needed -
until they are needed again (today's limits are tomorrow's defaults).
radovan
by bast
04 May 2014, 15:38
Forum: Running Dalton
Topic: BASPRO error
Replies: 13
Views: 12776

Re: BASPRO error

dear Zeljka, difficult to say what went wrong. "normally" it should work - i have tested this locally and it behaves as expected. when you modify these parameters you should see that many files get recompiled (all files which include maxorb.h and infpar.h). i hope that this is what happened during t...
by bast
29 Apr 2014, 18:38
Forum: Running Dalton
Topic: BASPRO error
Replies: 13
Views: 12776

Re: BASPRO error

dear Zeljka, in DALTON/include/maxorb.h increase MXSHEL in line " PARAMETER (MXSHEL = 1000, MXPRIM = 8000 )" in DALTON/include/infpar.h increase MXSHEL in line "#define MXSHEL 1000" then compile the code: cd build make the error message is not so helpful - i will improve it. good luck! radovan
by bast
17 Apr 2014, 15:07
Forum: Running Dalton
Topic: Error in response calculations using MCSCF method
Replies: 2
Views: 4876

Re: Error in response calculations using MCSCF method

hi Maryam, short answer: MEMCHK errors signal either unexpected program flow or a bug in the code. i haven't checked the inputs but i have checked whether the problem also happens with Dalton 2013 and it does (your output is 2011). the longer answer: today Fortran can allocate memory dynamically. in...
by bast
17 Apr 2014, 09:06
Forum: Installing Dalton
Topic: Error during Installation of DALTON 2013.2 on fedora
Replies: 10
Views: 14936

Re: Error during Installation of DALTON 2013.2 on fedora

dear Ranga, C compiler is fine. only external/xcfun requires a C++ compiler. in other words all .c files only need a C compiler. you should perhaps specify the compilers explicitly: ./setup --fc=gfortran --cc=gcc --cxx=g++ it is indeed strange that your g++ does not manage to compile the hello world...