Molcas Forum

blacksheep2a17

Member

Registered: 2021-05-14

Posts: 4

OpenMolcas verification failed

Hello，
In the verification of OpenMolcas, several tests failed.

1:standard:002 Failed! (scf)
1:standard:056 Failed! (seward)
1:standard:057 Failed! (alaska)
2:additional:103 Failed! (rasscf)
*Failed critical tests* 47

my installation did as follow:

./configure-cmake --compiler intel --opt normal --mkl /opt/compiler/parallel_studio_xe_2017/mkl --omp 

some tests failed like this

Checking results:

            Label                     Value              Reference         Error   Tolerance
--------------------------------------------------------------------------------------------
SCF_ITER                                         17                   15 2.000e+00 1.000e-08 Skipped
E_SCF                               -39.56312514723       -39.5631251783 3.107e-08 1.000e-08 Failed
MLTPL__1[0]                           2.3076889e-05         -8.98838e-07 2.398e-05 1.000e-05 Failed
MLTPL__1[1]                          -1.4380427e-05          -3.8817e-07 1.399e-05 1.000e-05 Failed
MLTPL__1[2]                           5.1495748e-05        1.1762271e-05 3.973e-05 1.000e-05 Failed
MLTPL__2[0]                          0.618997465329       0.619269599189 2.721e-04 1.000e-05 Failed
MLTPL__2[1]                          0.000200343497       -2.5264971e-05 2.256e-04 1.000e-05 Failed
MLTPL__2[2]                          0.001792857877       0.001806450336 1.359e-05 1.000e-05 Failed
MLTPL__2[3]                          0.619144614888       0.619181117783 3.650e-05 1.000e-05 Failed
MLTPL__2[4]                         -0.000952619488      -0.000811284405 1.413e-04 1.000e-05 Failed
MLTPL__2[5]                         -1.238142080216      -1.238450716972 3.086e-04 1.000e-05 Failed
--------------------------------------------------------------------------------------------

.################################################.
.# Results are too different from the reference #.
.################################################.

Others like

  ***** Orthogonality violated *****
  iSym =                     1
  diag element most different from 1.0: [                    29 ,
                    29 ] =    1.00000000237336     
The total execution time is limited to 600 seconds.
--- Stop Module: scf at Fri May 14 11:16:14 2021 /rc=_RC_FLOATING_EXCEPTION_ ---
--- Module scf spent 7 minutes 13 seconds ---

>>> END DO

.############################.
.# Floating point exception #.
.############################.

what should I do next to fix those failed tests.

Last edited by blacksheep2a17 (2021-05-14 12:31:34)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: OpenMolcas verification failed

Try using cmake directly (configure-cmake is unmaintained and unsupported), and start by using a "vanilla" configuration and add options one by one.

blacksheep2a17

Member

Registered: 2021-05-14

Posts: 4

Re: OpenMolcas verification failed

Thanks for your advises
I used cmake as follow

export FC=mpif90
export CC=mpicc
export CXX=mpicxx
export MKLROOT=/opt/intel/composer_xe_2013.0.079/mkl
cmake -DLINALG=MKL -DOPENMP=ON -DTOOLS=ON ../OpenMolcas/

and complete make process.
But still have same tests failed.

1:standard:055 Failed! (scf)
1:standard:056 Failed! (seward)
1:standard:057 Failed! (alaska)

And timing.data shows that seems some .so file could not be found

--- Run: standard__000
/vol6/home/dwang/wangzh/prog/build/bin/parnell.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/parnell.exe)
/vol6/home/dwang/wangzh/prog/build/bin/parnell.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/parnell.exe)
/vol6/home/dwang/wangzh/prog/build/bin/parnell.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/parnell.exe)
/vol6/home/dwang/wangzh/prog/build/bin/parnell.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/parnell.exe)
/vol6/home/dwang/wangzh/prog/build/bin/parnell.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/parnell.exe)
/vol6/home/dwang/wangzh/prog/build/bin/parnell.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/parnell.exe)
/vol6/home/dwang/wangzh/prog/build/bin/gateway.exe: /vol6/home/dwang/prog/MS5.0/lib/libiomp5.so: no version information available (required by /vol6/home/dwang/wangzh/prog/build/bin/gateway.exe)

what should I do next?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: OpenMolcas verification failed

Try with -DLINALG=Internal and -DOPENMP=OFF

blacksheep2a17

Member

Registered: 2021-05-14

Posts: 4

Re: OpenMolcas verification failed

Thanks for your advices，but still there is one little problem with verification.

2:additional:103 Failed! (rasscf)

and log shows

 Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
...
Input file to MOLDEN was generated!
Maximum execution time reached
--- Stop Module: rasscf at Thu May 20 16:26:31 2021 /rc=14 ---
--- Module rasscf spent 10 minutes 0 seconds ---

.########################.
.# Non-zero return code #.
.########################.

    Timing: Wall=612.15 User=225.61 System=88.62

The following info is repeated 357 times in output file.
"Input file to MOLDEN was generated!"
Is that normal ？

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: OpenMolcas verification failed

There's a default time limit of 10 minutes per program run, you're hitting it and the test fails. You can override it by setting MOLCAS_TIMELIM (the doc says it's in minutes, but I think it's in seconds).

The following info is repeated 357 times in output file.
"Input file to MOLDEN was generated!"
Is that normal ？

It's a test with 588 roots... yes, it's normal.

blacksheep2a17

Member

Registered: 2021-05-14

Posts: 4

Re: OpenMolcas verification failed

Thanks for your help！
There is no more problem with it.