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making tests less sensitive, because they are failing on a local cluster

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Johann Pototschnig 2024-08-21 11:29:31 +02:00 • committed by Ole Schütt
parent cff56e9860
commit fb2f3b7b24
2 changed files with 2 additions and 2 deletions
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2
src/pao_main.F
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@ -286,7 +286,7 @@ CONTAINS
! perform line-search step
CALL linesearch_step(pao%linesearch, energy=energy, slope=pao%norm_G**2)
IF (pao%linesearch%step_size < 1e-10_dp) CPABORT("PAO gradient is wrong.")
IF (pao%linesearch%step_size < 1e-9_dp) CPABORT("PAO gradient is wrong.")
CALL dbcsr_copy(pao%matrix_X, pao%matrix_X_orig) !restore X
CALL dbcsr_add(pao%matrix_X, pao%matrix_D, 1.0_dp, pao%linesearch%step_size)

2
tests/Fist/regtest-7-2/TEST_FILES
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@ -68,5 +68,5 @@ UO2-4x4x4-cs-fixd-restart.inp 44 1.0E-14
UO2-4x4x4-cs-fixd-nvt.inp 54 1.0E-14 0.041076
UO2-4x4x4-cs-fixd-npt.inp 54 1.0E-14 0.045987
# Test UO2 force fields with generic input
UO2-Morelon-5x5x5-cell_opt.inp 11 1.0E-13 -1210.562919201563318
UO2-Morelon-5x5x5-cell_opt.inp 11 5.0E-13 -1210.562919201563318
#EOF