Molcas Forum

tvery

Member

Registered: 2019-07-11

Posts: 6

[SOLVED] Installation of Molcas with Intel 19.0.5

Hello,

I am facing a problem when installing Molcas 8.4 with Intel 19.0.5 compilers.

mk_zmatrix.f(112): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic.   [ICLOSEST]
               Call closest_Dist(coords,types,nAtoms,iLast,iCurrFree

The argument IClosest in mk_zmatrix is an integer whereas closest_Dist is expecting an array.

I am using cmake for the installation and OpenMolcas 19.1.
Note that the installation of OpenMolcas went without problems.

The installation runs well with intel 19.0.4 compilers.

I am trying to install with this version of the compiler because an user of our computing center is having a problem with our version of Molcas installed with intel 19.0.4.
The value of "Nuclear-External Field Potential Energy " is not identical with respect to other versions of the code.

Do you have a workaround for this problem?

Best regards

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] Installation of Molcas with Intel 19.0.5

Molcas 8.4 is intended to be used with a particular OpenMolcas version (e.g. molcas-8.4-sp1), using it with a different one is unsupported.

tvery

Member

Registered: 2019-07-11

Posts: 6

Re: [SOLVED] Installation of Molcas with Intel 19.0.5

My bad.

It worked with the right version of OpenMolcas.