From NWChem
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| 8:50:00 PM PDT - Sun, Jul 1st 2012 |
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When I run nwchem 6.1 , the following error message disappeared. How can I solve it?
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
** On entry to DGEMM parameter number 3 had an illegal value
** On entry to DGEMM parameter number 3 had an illegal value
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
** On entry to DGEMM parameter number 3 had an illegal value
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
** On entry to DGEMM parameter number 3 had an illegal value
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 2:25:14 PM PDT - Mon, Jul 2nd 2012 |
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This is generally a 32bit vs 64bit integer problem. Are you using optimized blas libraries such as MKL, or similar? See http://www.nwchem-sw.org/index.php/Compiling_NWChem#Adding_optional_environmental_variable... , section "Using optimized math libraries" for a solution.
Bert
Quote:Lmyiop Jul 2nd 3:50 amWhen I run nwchem 6.1 , the following error message disappeared. How can I solve it?
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
** On entry to DGEMM parameter number 3 had an illegal value
** On entry to DGEMM parameter number 3 had an illegal value
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
** On entry to DGEMM parameter number 3 had an illegal value
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
** On entry to DGEMM parameter number 3 had an illegal value
xerbla:double: lapack error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------[/quote]
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