Ole Schütt
3d0b1c90e6
Tests: Convert TEST_TYPES to matchers.py
2025-03-01 19:07:38 +01:00
Ole Schütt
2b6ea54d62
Format all input files
2023-12-18 22:41:19 +01:00
Ole Schütt
a42c4d12de
do_regtest: Make reference values mandatory
2020-01-28 12:07:44 +01:00
Ole Schütt
1eb8f5e7a1
Prettify TEST_FILES
2018-10-10 21:23:50 +02:00
Joost VandeVondele
c8a8a61df9
adjust tol for -mno-sse2
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svn-origin-rev: 15876
2015-09-11 06:14:45 +00:00
Ole Schütt
bb17fff6cb
prettify TEST_FILES files
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svn-origin-rev: 15777
2015-08-28 11:26:53 +00:00
Ole Schütt
12cb806831
Fix more regtest references
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svn-origin-rev: 15776
2015-08-28 11:21:42 +00:00
Ole Schütt
b5f3e387bc
Add fixed reference values to all stable regtests
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svn-origin-rev: 15422
2015-06-12 17:08:00 +00:00
Joost VandeVondele
195070d70f
adjust tol
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svn-origin-rev: 15022
2015-02-05 06:39:42 +00:00
Joost VandeVondele
ea4b6ab011
further tol
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svn-origin-rev: 13405
2013-12-05 13:28:43 +00:00
Joost VandeVondele
352712a9f3
further tolerance adjustments
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svn-origin-rev: 13143
2013-09-14 14:47:41 +00:00
Joost VandeVondele
e28b1455a4
furhter adjusted tolerances
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svn-origin-rev: 13141
2013-09-14 12:23:15 +00:00
Joost VandeVondele
f97ca44443
adjusted tolerances for a number of tests
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svn-origin-rev: 13140
2013-09-13 15:20:32 +00:00
Iain Bethune
e75f67c875
Initial pass of setting test tolerances (all > 1E-10), based on results of Linux-x86-64-gfortran.ssmp testing
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svn-origin-rev: 13092
2013-08-21 12:44:35 +00:00
Matthias Krack
bc2a04423c
OpenMP parallelisation of Fist nonbonded interactions; reset various regtests due to numerical noise
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svn-origin-rev: 12996
2013-06-24 13:49:39 +00:00
Joost VandeVondele
3792b08da9
Replace quicksort with mergesort to avoid quadratic behavior in certain cases, e.g. merging of the indices of various threads in dbcsr (Ole Schuett). Many resets needed due to different order of the index result in case the values are equal.
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svn-origin-rev: 12559
2012-12-05 12:47:34 +00:00
Matthias Krack
7c8e988d96
Remove cvs based tidy scripts. Similar svn based script clean_cwd.sh added (see cp2k/tools/).
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svn-origin-rev: 12089
2011-12-12 15:23:26 +00:00
Teodoro Laino
1bb8aeac39
a more appropriate choice for PROJECT_NAME : use different ones unless a RESTART is
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in place.
svn-origin-rev: 10814
2010-12-28 13:33:01 +00:00
Teodoro Laino
e4d9d23579
change definition of mm_radius (Toon - 0032)
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svn-origin-rev: 10585
2010-11-22 18:01:15 +00:00
Teodoro Laino
59277a31d8
Rename scale_cutoff to shift_cutoff; changing few variables' names (Toon - 0026/0027)
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svn-origin-rev: 10560
2010-11-18 23:20:43 +00:00
Teodoro Laino
6db34e266e
his is the critical patch that reroutes the onfo evaluation. The
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contribution is simply removed from fist_intra_force, and changes a few
other things to activate the onfo evaluation on fist_nonbond_force.F.
Many preparative patches are now effectively used. There is still a lot
of stuff to be removed, which will be done in later patches (Toon).
svn-origin-rev: 10554
2010-11-18 19:47:06 +00:00
Teodoro Laino
b37fd2592d
Bond correction in Ewald summation based on NL (Toon/Teo - 0006).
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Note: The bonded correction does no longer use the exclusion lists directly.
Therefore it can only be done if there are neighborlists, i.e. when the
NONBONDED option in the input is set. This affects four tests with the
'NONBONDED F' options is used, but the changes are consistent. There
are five other tests with tiny numerical changes. The output of
Fist/regtest-5/N3dye_vib_bfgs.inp is rather different because the
convergence criteria is met at another point. The values at
corresponding iterations are the same.
svn-origin-rev: 10549
2010-11-18 13:45:45 +00:00
Teodoro Laino
fd36f4bd69
bug fixes for exclusion lists + new bunch of regtests (Toon)
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svn-origin-rev: 9779
2010-04-20 22:00:30 +00:00
