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#1 2018-12-05 11:01:40

moabe
Member
Registered: 2018-06-03
Posts: 18

Error in OpenMolcas Installation

Hi everybody,

I'm trying to compile OpenMolcas on a Linux machine. Cmake is done successfully without any error and it could find Fortran and C compilers. But, when I tried to run "make" it stopped in rassi part with this error:

.
.
.
[ 95%] Built target rassi
make: *** [all] Error 2

Does anyone know what is wrong here and how to fix it?

Many Thanks

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#2 2018-12-05 11:11:44

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: Error in OpenMolcas Installation

That's not of any help. If you did use the -j flag for make, the actual error may be somewhere above. Run "make" again, without any flag, or "make VERBOSE=1"

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#3 2018-12-05 11:39:43

moabe
Member
Registered: 2018-06-03
Posts: 18

Re: Error in OpenMolcas Installation

Thanks Ignacio. I ran "make" again witjout the -j flage and with VERBOSE=1. I got this error massage:

-----------------------------------------------------------------------------------------

/lustre/hpc/software/kemi/OpenMolcas/v18.09/OpenMolcas/src/single_aniso/torque.f:39.38:

      Real(kind=wp), allocatable :: ZT    ! ZT(nTempMagn) ! total statis
                                      1
Error: Scalar object 'zt' at (1) may not be ALLOCATABLE
make[2]: *** [CMakeFiles/single_aniso.dir/src/single_aniso/torque.f.o] Error 1
make[2]: Leaving directory `/lustre/hpc/software/kemi/OpenMolcas/v18.09/build'
make[1]: *** [CMakeFiles/single_aniso.dir/all] Error 2
make[1]: Leaving directory `/lustre/hpc/software/kemi/OpenMolcas/v18.09/build'
make: *** [all] Error 2

-----------------------------------------------------------------------------------------

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#4 2018-12-05 13:05:42

moabe
Member
Registered: 2018-06-03
Posts: 18

Re: Error in OpenMolcas Installation

Dear Ignacio,

The problem is fixed by changing Fortran compiler from GNU to Intel and running "make" without the -j flag. Thanks.

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#5 2018-12-05 15:58:41

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: Error in OpenMolcas Installation

Thanks, that looks like a bug.

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#6 2018-12-05 23:45:39

valera
Administrator
Registered: 2015-11-03
Posts: 94

Re: Error in OpenMolcas Installation

moabe
yes, it is a known (and fixed) bug, appearing with newest gfortran.


The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.

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#7 2018-12-06 09:28:34

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: Error in OpenMolcas Installation

One thing is the compiler accepting or not such a construct. It should accept it, I believe, because it's valid in the latest Fortran specification. But the bug I refer to is that the ZT variable is never allocated and it looks like it should actually be declared as a plain static scalar.

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