Three tests in DALTON2016.1 reported as failing on MAC

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xiongyan21
Posts: 164
Joined: 24 Sep 2014, 08:36
First name(s): yan
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
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Three tests in DALTON2016.1 reported as failing on MAC

Post by xiongyan21 » 09 Apr 2016, 08:24

Dear all
The sequential compilation of Dalton2016.1 released on 7 April has been successful on MAC OS EI Capitan 10.11.4 having Xcode 7.3, Cmake 3.3.2, mpich 3.1.4_1 and GCC 5.2.0 installed, but the following three tests are reported as failing using ctest -j4
100 - prop_newtramcscf (Failed)
163 - rsp_soppapolarsymm (Failed)
317 - choles_ccsdpt_energy (Failed)

Test 163 can be solved using previously stated methods.
Test 100
...
.------------------------------------------------.
| Starting in Static Property Section (ABACUS) - |
`------------------------------------------------'




Date and time (Darwin) : Sat Apr 9 15:15:06 2016
Host name :

...
Integral transformation: Total CPU and WALL times (sec) 0.065 0.064

NSETUP: MO transformation level too low or no MO integral file found.
NSETUP: generating MO 2-el. integral file. Transformation level: 5


Integral transformation: Total CPU and WALL times (sec) 0.171 0.171

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Darwin) : Sat Apr 9 15:15:06 2016
Host name :
Reason: NXTH2D called, but MODRCINT does not exist.

Total CPU time used in DALTON: 4.53 seconds
Total wall time used in DALTON: 4.54 seconds


QTRACE dump of internal trace stack

========================
level module
========================
10 NXTH2D
9 RSPOLI
8 RSPELI
7 RSPCTL
6 RSPLLE
5 ABARSP
4 ABACTL
3 ABACUS
2 DALTON
1 DALTON main
========================

The addition of . FINAL LEVEL 5 makes the test pass, where one of the warnings is deprecated old .mol fixed format input has been detected, with the same results as those in DALTON2016.0.

Test 317 finally gets the following

*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************


CPU and wall time for CC : 151.609 83.067


Date and time (Darwin) : Sat Apr 9 14:08:54 2016
Host name :

.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'

Total CPU time used in DALTON: 2 minutes 35 seconds
Total wall time used in DALTON: 1 minute 27 seconds


Date and time (Darwin) : Sat Apr 9 14:08:54 2016
Host name :


+---------------------------------------------------------+
| List of selected calculated molecular properties (a.u.) |
+---------------------------------------------------------+

Properties are read from ...

CCSD properties :
# 1 1 ENERGY Ground state Energy = ...

CCSD(T) properties :
# 2 1 ENERGY Ground state Energy = ...

THE_END

Actually, the calculation finishes, and a separate run passes.

Tests 100 and 317 can successfully pass using ctest -j4 when DALTON2016.0 has been compiled on MAC OS EI Capitan 10.11.4 having Xcode 7.3, Cmake 3.3.2, mpich 3.1.4_1 and GCC 5.2.0 installed.

Very Best Regards!
Last edited by xiongyan21 on 24 Apr 2016, 04:19, edited 1 time in total.

xiongyan21
Posts: 164
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Three tests in DALTON2016.1 reported as failing on MAC

Post by xiongyan21 » 19 Apr 2016, 11:14

It is the case when MPI is correctly exported , ./setup --MPI is used and ctest -j4 is carried out.

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