[CP2K-user] [CP2K:12532] ssmp failed regtests

[hut... at chem.uzh.ch]

Hi

it should be safe to ignore this small differences.

best regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Chi Cheng" 
Sent by: cp... at googlegroups.com
Date: 11/22/2019 10:19AM
Subject: [CP2K:12532] ssmp failed regtests

Hi,

I've recently compiled cp2k v6.1 with gcc/6.4.0 and openmpi/3.1.4 and the toolchain and ran the regtests for ssmp.

There are two test failures,

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/home/cyc1m18/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-11-21_12-12-25/QS/regtest-hfx/CH-hfx-md-2.inp.out :
 POTENTIAL ENERGY : ref = -38.26470346 new = -0.382647034592E+02
 relative error :   2.09069977e-11 >  numerical tolerance = 1e-11
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/home/cyc1m18/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-11-21_12-12-25/ATOM/regtest-pseudo/H-B3LYP-q1.inp.out :
 Final value of function  : ref = 2.5421529413 new = 2.5421521870
 relative error :   2.96717090e-07 >  numerical tolerance = 2.e-07
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has anyone else seen this before? Is it still fine to run cp2k with ssmp?

I've ran regtests on sopt, popt and psmp and they ran fine and passed all tests.

Chi Cheng


  
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