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

[Sve N]

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
 		 	   		  
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