'make test' fails on 'rsp_esr2'

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sem
Posts: 1
Joined: 21 Jan 2016, 17:10
First name(s): Sebastian
Last name(s): Marquardt
Affiliation: Theoretische Chemie, Philipps-Universität Marburg
Country: Germany

'make test' fails on 'rsp_esr2'

Post by sem » 22 Jan 2016, 14:44

Dear all,

I'm trying to compile DALTON2016. The setup command is

Code: Select all

./setup --cc=icc --fc=ifort --cxx=icpc --mkl parallel build
intel-compiler suite is version 2016.

make finishes fine without any complaints.
make test runs smoothly except for rsp_esr2. There, everything seems to be fine
until the calculation of the MCSCF energy is finished. Directly afterwards the output says
Output from RSPESR module
-------------------------



RSPLAN -- linear response calculation for symmetry 1 ( A' )
RSPLAN -- operator label : TRIPLAGR



--- SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES ---

Operator symmetry = 1 ( A' ); triplet = T

RSPORT: 1 out of 2 new trial vectors linear dependent
READT: ERROR reading file
/scratch/DALTON_scratch/rsp_esr2_30901/RSP UNIT 15
record length 16926

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Jan 21 14:07:37 2016
Host name : pc15851

Reason: READT: Error reading file

Total CPU time used in DALTON: 23.81 seconds
Total wall time used in DALTON: 6.19 seconds


QTRACE dump of internal trace stack

========================
level module
========================
7 RSPNEX
6 RSPCTL
5 RSPLAN
4 RSPESR
3 RSPDRV
2 DALTON
1 DALTON main
========================
I think that this is a little bit strange. The test rsp_esr runs, whereas this fails with a file access error?!
If someone has an idea why this might occur, I would really appreciate her or his help.

With best regards,

Sebastian

arnfinn
Posts: 231
Joined: 28 Aug 2013, 08:02
First name(s): Arnfinn
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Affiliation: UiT
Country: Norway
Location: UiT The Arctic University of Norway

Re: 'make test' fails on 'rsp_esr2'

Post by arnfinn » 22 Jan 2016, 15:35

rsp_esr2 is also failing with Intel 15.0.3, but not with other compilers (gcc or older intel compilers). See here: https://testboard.org/cdash/testSummary ... 2016-01-22

As far as I remember, we have not looked at it yet.

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