[molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms
Sve N
goretoffel at hotmail.de
Mon Oct 21 13:47:59 BST 2013
Thank you for your reply,
I wasn't sure what things I did before, exactly, so I recompiled it as serial version without doing anything extra, last week - the problem is not the parallelism (the openmp part was, to be able to use the parallel mkl-libraries - I have some general questions there, but I'll ask them later, independent of this topic).
This time I configured with:
./configure -prefix $insdirpath -blas -lapack -icc -ifort -blaspath /path/intel/mkl111/lib/intel64 -lapackpath /path/intel/mkl111/lib/intel64
and used the default for every question asked, thereafter. (This, btw. results in not having a lapackpath set, there isn't even a question for this, and the entry in CONFIG is empty.)
I used ifort 14.0 now, as it's listed as supported for linux x86_64, and again the mkl 11.1 (which is not, but from prior tests I know, is quite a bit faster). The compilation runs through normally and every test passes, except, again, the three fciqmc ones. And again I get the gradient error.
I'll attach the CONFIG file, the errout of be2_odds_fciqmc and the out-file of my he-chain.
I just compiled it without using mkl (so just ./configure -prefix $insdirpath -icc -ifort and hitting enter for all questions), which also gave a binary that ran the first testjob fine (I didn't do the whole suite, now), but failed to run be2_odds_fciqmc.
Sven
> Date: Wed, 16 Oct 2013 10:02:36 +0100
> From: MayAJ1 at cardiff.ac.uk
> To: goretoffel at hotmail.de; molpro-user at molpro.net
> Subject: Re: [molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms
>
> Sven,
>
> Is there any reason you have changed FFLAGS and CFLAGS? We only use the
> Fortran bindings of BLAS/LAPACK so I don't think the the -I options, or
> -DMKL_ILP64 will make any difference, and -i8 should be default on
> 64-bit anyway. The only flags I think are making a difference are the
> -openmp flags, although it is more convenient to just specify -openmp
> directly to configure and let it do the rest. I would suggest to try
> building without openmp since there is hardly any openmp code in Molpro,
> certainly the binaries are built without openmp.
>
> Best wishes,
>
> Andy
>
> On 15/10/13 14:10, Sve N wrote:
> > Dear molpro users and developers,
> > when compiling molpro myself, it finishes all testjobs of 'make test',
> > except the three fciqmc ones, properly (the fciqmc jobs finish running,
> > too, but end up giving too large errors in the energy, something like
> > 0.0006). Since I do not plan on using it, it didn't seem important to
> > me. My most recent configure-options (all of this mail holds true for
> > patch 0, 1 and 6 with various options I tried) are:
> >
> > ./configure -prefix $insdirpath -blas -lapack -icc -ifort -mpp
> > -auto-ga-mvapich2 -var 'BLASLIB=-Wl,--start-group
> > /path/intel/mkl111/lib/intel64/libmkl_intel_ilp64.a
> > /path/intel/mkl111/lib/intel64/libmkl_core.a
> > /path/intel/mkl111/lib/intel64/libmkl_intel_thread.a -Wl,--end-group
> > -lpthread -lm' -var 'LAPACKLIB=-Wl,--start-group
> > /path/intel/mkl111/lib/intel64/libmkl_intel_ilp64.a
> > /path/intel/mkl111/lib/intel64/libmkl_core.a
> > /path/intel/mkl111/lib/intel64/libmkl_intel_thread.a -Wl,--end-group
> > -lpthread -lm' -var 'CFLAGS=-DMKL_ILP64 -openmp
> > -I/path/intel/mkl111/include' -var 'FFLAGS=-i8 -openmp
> > -I/path/intel/mkl111/include'
> >
> > The compilers are ifort and icc 13.1, mkl's version is 11.1. The two
> > cpus I let it run on, are an Intel Xeon E5-2630L and an Intel Xeon
> > L5630, although it is compiled on an AMD Opteron 6128 HE (is that a
> > problem?).
> >
> > When doing a gradient calculation in a multi-block with more than 50
> > atoms, I get wrong gradients for the atoms after the 50th. This doesn't
> > happen with the prebuilt binaries, so it has to be a compiling problem.
> > I have no clue, how to fix this, so if you have any advice, I'd be thankful.
> >
> > As an example I calculated a He-chain, with the He-atoms seperated by 3
> > Angstrom, and little deviations in the y-direction.
> >
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > ***
> > memory,50,m
> >
> > basis
> > default,6-31g
> > end
> >
> > angstrom
> > nosym
> > orient,noorient
> > geomtyp=xyz
> > geometry={
> > 52
> >
> > he 0. 0. 0.
> > he 3. 1. 0.
> > he 6. 0. 0.
> > [...]
> > he 147. 1. 0.
> > he 150. 0. 0.
> > he 153. 0. 0.
> > }
> >
> > hf
> >
> > force
> >
> > {multi
> > closed,51
> > occ,53
> > state,2
> > cpmcscf,grad,1.1
> > }
> >
> > force
> >
> > ---
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> >
> > This results in (regardless of the number of processors used):
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
> >
> >
> > NUMBER OF ELECTRONS: 52+ 52- SPACE SYMMETRY=1 SPIN
> > SYMMETRY: Singlet
> > [...]
> > 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
> > [...]
> > SCF GRADIENT FOR STATE 1.1
> >
> > Atom dE/dx dE/dy dE/dz
> >
> > 1 0.000002476 0.000000825 0.000000000
> > 2 -0.000000001 -0.000001650 0.000000000
> > [...]
> > 49 -0.000016545 0.000000825 0.000000000
> > 50 -0.000000000 -0.000001650 0.000000000
> >
> > 51 0.000016546 0.000000825 0.000000000
> > 52 -0.000019022 0.000000000 0.000000000
> > [...]
> > 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J.
> > Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
> > [...]
> > 1PROGRAM * FORCE (Gradient of the energy)
> >
> > SA-MCSCF information from 5100.1
> > [...]
> > SA-MC GRADIENT FOR STATE 1.1
> >
> > Atom dE/dx dE/dy dE/dz
> >
> > 1 0.000002476 0.000000825 0.000000000
> > 2 -0.000000001 -0.000001650 0.000000000
> > [...]
> > 49 -0.000016545 0.000000825 0.000000000
> > 50 0.000000000 -0.000001650 0.000000000
> >
> > 51 0.000016546 0.000000825 289.128098107
> > 52 -0.000019022 0.000000000 289.128098107
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > (The blank line between atom 50 and 51 appears in the out-file, like
> > it's shown here.)
> >
> > Thanks, Sven
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131021/3939b87c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CONFIG
Type: application/octet-stream
Size: 2906 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131021/3939b87c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: be2_odds_fciqmc.errout
Type: application/octet-stream
Size: 13467 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131021/3939b87c/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hekette.out
Type: application/octet-stream
Size: 28546 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131021/3939b87c/attachment-0002.obj>
More information about the Molpro-user
mailing list