[molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms

[Andy May]

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
>