[CP2K-user] ssmp failed regtests

[Chi Cheng]

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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