diff --git a/tests/integrate/101_PW_15_lowz/result.ref b/tests/integrate/101_PW_15_lowz/result.ref index 6c91534fd0..222e078609 100644 --- a/tests/integrate/101_PW_15_lowz/result.ref +++ b/tests/integrate/101_PW_15_lowz/result.ref @@ -1,6 +1,6 @@ -etotref -4.478852318078602 -etotperatomref -2.2394261590 +etotref -4.478847257775239 +etotperatomref -2.2394236289 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref 0.27188 +totaltimeref 0.39 diff --git a/tests/integrate/101_PW_15_lowz/threshold b/tests/integrate/101_PW_15_lowz/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/101_PW_15_lowz/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/101_PW_15_paw/result.ref b/tests/integrate/101_PW_15_paw/result.ref index 019bb02040..6e55ce18ce 100644 --- a/tests/integrate/101_PW_15_paw/result.ref +++ b/tests/integrate/101_PW_15_paw/result.ref @@ -1,7 +1,7 @@ -etotref -200.9137994781310681 -etotperatomref -100.4568997391 -totalforceref 0.126270 +etotref -200.9126364848390267 +etotperatomref -100.4563182424 +totalforceref 3.246238 pointgroupref C_1h spacegroupref C_2h nksibzref 1 -totaltimeref 1.08 +totaltimeref 1.17 diff --git a/tests/integrate/101_PW_15_paw/threshold b/tests/integrate/101_PW_15_paw/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/101_PW_15_paw/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/101_PW_Coulomb/result.ref b/tests/integrate/101_PW_Coulomb/result.ref index cbe6d782e9..5736e8d696 100644 --- a/tests/integrate/101_PW_Coulomb/result.ref +++ b/tests/integrate/101_PW_Coulomb/result.ref @@ -1,5 +1,5 @@ -etotref 5.0394354662929599 -etotperatomref 2.5197177331 -totalforceref 1618.322504 -totalstressref 64344.027463 -totaltimeref 0.44 +etotref 5.0394354547993414 +etotperatomref 2.5197177274 +totalforceref 1618.324880 +totalstressref 64343.921765 +totaltimeref 0.35 diff --git a/tests/integrate/101_PW_Coulomb/threshold b/tests/integrate/101_PW_Coulomb/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/101_PW_Coulomb/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/101_PW_blps_pseudopots/result.ref b/tests/integrate/101_PW_blps_pseudopots/result.ref index bcc6e51612..eeb7fc8228 100644 --- a/tests/integrate/101_PW_blps_pseudopots/result.ref +++ b/tests/integrate/101_PW_blps_pseudopots/result.ref @@ -1,6 +1,6 @@ -etotref -215.9168035903825 -etotperatomref -107.9584017952 +etotref -215.9168025283933 +etotperatomref -107.9584012642 pointgroupref T_d spacegroupref O_h nksibzref 3 -totaltimeref +totaltimeref 0.53 diff --git a/tests/integrate/101_PW_blps_pseudopots/threshold b/tests/integrate/101_PW_blps_pseudopots/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/101_PW_blps_pseudopots/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref b/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref index e9edf21cff..65691b7928 100644 --- a/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref +++ b/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref @@ -1,8 +1,8 @@ -etotref -1675.0621003362039119 -etotperatomref -837.5310501681 -totalforceref 9.446120 -totalstressref 1646.116655 +etotref -1675.0621003321411990 +etotperatomref -837.5310501661 +totalforceref 9.445308 +totalstressref 1646.071377 pointgroupref C_2v spacegroupref C_2v nksibzref 5 -totaltimeref 1.36 +totaltimeref 1.95 diff --git a/tests/integrate/101_PW_upf201_uspp_NaCl/threshold b/tests/integrate/101_PW_upf201_uspp_NaCl/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/101_PW_upf201_uspp_NaCl/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/102_PW_BPCG/result.ref b/tests/integrate/102_PW_BPCG/result.ref index db3463bc99..b94b93bfc2 100644 --- a/tests/integrate/102_PW_BPCG/result.ref +++ b/tests/integrate/102_PW_BPCG/result.ref @@ -1,8 +1,8 @@ -etotref -4869.74705201 -etotperatomref -2434.87352600 -totalforceref 5.19483200 -totalstressref 37241.45338000 +etotref -4869.7470519163989593 +etotperatomref -2434.8735259582 +totalforceref 5.198676 +totalstressref 37241.091710 pointgroupref C_1 spacegroupref C_1 nksibzref 8 -totaltimeref +1.32321 +totaltimeref 8.48 diff --git a/tests/integrate/102_PW_BPCG/threshold b/tests/integrate/102_PW_BPCG/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/102_PW_BPCG/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref index f6051fa15f..3d00503161 100644 --- a/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref +++ b/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -376.5302709544197910 -etotperatomref -125.5100903181 -totalforceref 987.469575 -totalstressref 2048.625481 +etotref -376.5302709539294597 +etotperatomref -125.5100903180 +totalforceref 987.469003 +totalstressref 2048.626494 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +0.11103 +totaltimeref 0.85 diff --git a/tests/integrate/103_PW_CF_CS_S1_smallg/threshold b/tests/integrate/103_PW_CF_CS_S1_smallg/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/103_PW_CF_CS_S1_smallg/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref index 88b6370aa2..ae97180fbb 100644 --- a/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref +++ b/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -376.5302709544192794 -etotperatomref -125.5100903181 -totalforceref 987.469575 -totalstressref 2048.625481 +etotref -376.5302709547709696 +etotperatomref -125.5100903183 +totalforceref 987.469181 +totalstressref 2048.626205 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +0.15593 +totaltimeref 1.68 diff --git a/tests/integrate/103_PW_CF_CS_S2_smallg/threshold b/tests/integrate/103_PW_CF_CS_S2_smallg/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/103_PW_CF_CS_S2_smallg/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/104_PW_NC_magnetic/result.ref b/tests/integrate/104_PW_NC_magnetic/result.ref index 21c5c36613..20a4ba84de 100644 --- a/tests/integrate/104_PW_NC_magnetic/result.ref +++ b/tests/integrate/104_PW_NC_magnetic/result.ref @@ -1,5 +1,5 @@ -etotref -6156.9375288905130219 -etotperatomref -3078.4687644453 +etotref -6156.9375288900891974 +etotperatomref -3078.4687644450 totalforceref 2.221910 totalstressref 76009.325784 -totaltimeref 3.03 +totaltimeref 13.66 diff --git a/tests/integrate/104_PW_NC_magnetic/threshold b/tests/integrate/104_PW_NC_magnetic/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/104_PW_NC_magnetic/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/105_PW_FD_smearing/result.ref b/tests/integrate/105_PW_FD_smearing/result.ref index fb0adb2d16..5d64430424 100644 --- a/tests/integrate/105_PW_FD_smearing/result.ref +++ b/tests/integrate/105_PW_FD_smearing/result.ref @@ -1,6 +1,6 @@ -etotref -9154.924406142502 -etotperatomref -1830.9848812285 +etotref -9154.924406411264 +etotperatomref -1830.9848812823 pointgroupref C_2v spacegroupref D_2h nksibzref 1 -totaltimeref 0.67352 +totaltimeref 1.89 diff --git a/tests/integrate/105_PW_FD_smearing/threshold b/tests/integrate/105_PW_FD_smearing/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/105_PW_FD_smearing/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/105_PW_GA_smearing/result.ref b/tests/integrate/105_PW_GA_smearing/result.ref index 0a4f461d12..fe2af220f7 100644 --- a/tests/integrate/105_PW_GA_smearing/result.ref +++ b/tests/integrate/105_PW_GA_smearing/result.ref @@ -1,6 +1,6 @@ -etotref -9154.889007836993 -etotperatomref -1830.9778015674 +etotref -9154.889008165452 +etotperatomref -1830.9778016331 pointgroupref C_2v spacegroupref D_2h nksibzref 1 -totaltimeref 0.65409 +totaltimeref 2.55 diff --git a/tests/integrate/105_PW_GA_smearing/threshold b/tests/integrate/105_PW_GA_smearing/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/105_PW_GA_smearing/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/107_PW_outWfcR/result.ref b/tests/integrate/107_PW_outWfcR/result.ref index d8c86e8633..bcc279a0a9 100644 --- a/tests/integrate/107_PW_outWfcR/result.ref +++ b/tests/integrate/107_PW_outWfcR/result.ref @@ -1,12 +1,12 @@ -etotref -197.1405644417894 +etotref -197.1405644417786 etotperatomref -98.5702822209 variance_wfc_r_0_0 0.31340 -variance_wfc_r_0_1 1.71056 -variance_wfc_r_0_2 2.39604 -variance_wfc_r_0_3 1.66607 +variance_wfc_r_0_1 1.71055 +variance_wfc_r_0_2 2.39603 +variance_wfc_r_0_3 1.66608 variance_wfc_r_0_4 1.05190 variance_wfc_r_0_5 1.29386 pointgroupref T_d spacegroupref O_h nksibzref 1 -totaltimeref 0.42 +totaltimeref 0.29 diff --git a/tests/integrate/107_PW_outWfcR/threshold b/tests/integrate/107_PW_outWfcR/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/107_PW_outWfcR/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/108_PW_RE/result.ref b/tests/integrate/108_PW_RE/result.ref index ef666be794..e353898a86 100644 --- a/tests/integrate/108_PW_RE/result.ref +++ b/tests/integrate/108_PW_RE/result.ref @@ -1,5 +1,5 @@ -etotref -211.6098046531405146 -etotperatomref -105.8049023266 -totalforceref 11.824018 -totalstressref 941.977060 -totaltimeref 1.40 +etotref -211.5153914724669448 +etotperatomref -105.7576957362 +totalforceref 5.168934 +totalstressref 801.226929 +totaltimeref 2.09 diff --git a/tests/integrate/108_PW_RE/threshold b/tests/integrate/108_PW_RE/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/108_PW_RE/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/108_PW_RE_MB/result.ref b/tests/integrate/108_PW_RE_MB/result.ref index 03ca710c28..01ba42f52f 100644 --- a/tests/integrate/108_PW_RE_MB/result.ref +++ b/tests/integrate/108_PW_RE_MB/result.ref @@ -1,7 +1,7 @@ -etotref -211.6198578551505136 -etotperatomref -105.8099289276 -totalforceref 6.582978 +etotref -211.6198578541167024 +etotperatomref -105.8099289271 +totalforceref 6.582600 pointgroupref C_3v spacegroupref D_3d nksibzref 4 -totaltimeref 0.82716 +totaltimeref 1.30 diff --git a/tests/integrate/108_PW_RE_MB/threshold b/tests/integrate/108_PW_RE_MB/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/108_PW_RE_MB/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/109_PW_CR_fix_a/result.ref b/tests/integrate/109_PW_CR_fix_a/result.ref index ed4ee91185..9ec99b7188 100644 --- a/tests/integrate/109_PW_CR_fix_a/result.ref +++ b/tests/integrate/109_PW_CR_fix_a/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812299872046 -etotperatomref -105.9103906150 -totalforceref 0.046770 -totalstressref 355.688831 -totaltimeref +0.35611 +etotref -211.8234658740580585 +etotperatomref -105.9117329370 +totalforceref 0.058856 +totalstressref 348.179087 +totaltimeref 2.14 diff --git a/tests/integrate/109_PW_CR_fix_a/threshold b/tests/integrate/109_PW_CR_fix_a/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_a/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_fix_ab/result.ref b/tests/integrate/109_PW_CR_fix_ab/result.ref index 9fde0e00c6..559a78771d 100644 --- a/tests/integrate/109_PW_CR_fix_ab/result.ref +++ b/tests/integrate/109_PW_CR_fix_ab/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190976987738452 -etotperatomref -105.9095488494 -totalforceref 0.066066 -totalstressref 360.007352 -totaltimeref +0.35178 +etotref -211.8218194781752857 +etotperatomref -105.9109097391 +totalforceref 0.083478 +totalstressref 352.057066 +totaltimeref 2.16 diff --git a/tests/integrate/109_PW_CR_fix_ab/threshold b/tests/integrate/109_PW_CR_fix_ab/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_ab/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_fix_abc/result.ref b/tests/integrate/109_PW_CR_fix_abc/result.ref index 84a8e0e921..aeee6a11be 100644 --- a/tests/integrate/109_PW_CR_fix_abc/result.ref +++ b/tests/integrate/109_PW_CR_fix_abc/result.ref @@ -1,5 +1,5 @@ -etotref -211.8151118046405088 -etotperatomref -105.9075559023 -totalforceref 0.000062 -totalstressref 358.017748 -totaltimeref +0.22805 +etotref -211.8179023741537037 +etotperatomref -105.9089511871 +totalforceref 0.000000 +totalstressref 350.996103 +totaltimeref 0.84 diff --git a/tests/integrate/109_PW_CR_fix_abc/threshold b/tests/integrate/109_PW_CR_fix_abc/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_abc/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_fix_ac/result.ref b/tests/integrate/109_PW_CR_fix_ac/result.ref index bfbb04c2b9..876b4d1dee 100644 --- a/tests/integrate/109_PW_CR_fix_ac/result.ref +++ b/tests/integrate/109_PW_CR_fix_ac/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190977198273686 -etotperatomref -105.9095488599 -totalforceref 0.066072 -totalstressref 360.004787 -totaltimeref 1.65 +etotref -211.8218194666160343 +etotperatomref -105.9109097333 +totalforceref 0.083410 +totalstressref 352.064644 +totaltimeref 2.02 diff --git a/tests/integrate/109_PW_CR_fix_ac/threshold b/tests/integrate/109_PW_CR_fix_ac/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_ac/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_fix_b/result.ref b/tests/integrate/109_PW_CR_fix_b/result.ref index 46474ecddb..792b6c7a5c 100644 --- a/tests/integrate/109_PW_CR_fix_b/result.ref +++ b/tests/integrate/109_PW_CR_fix_b/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812490062452 -etotperatomref -105.9103906245 -totalforceref 0.046818 -totalstressref 355.692789 -totaltimeref 1.69 +etotref -211.8234659295733309 +etotperatomref -105.9117329648 +totalforceref 0.058958 +totalstressref 348.158801 +totaltimeref 1.62 diff --git a/tests/integrate/109_PW_CR_fix_b/threshold b/tests/integrate/109_PW_CR_fix_b/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_b/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_fix_bc/result.ref b/tests/integrate/109_PW_CR_fix_bc/result.ref index b3885d766b..40d1408cf5 100644 --- a/tests/integrate/109_PW_CR_fix_bc/result.ref +++ b/tests/integrate/109_PW_CR_fix_bc/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190977227684471 -etotperatomref -105.9095488614 -totalforceref 0.066048 -totalstressref 360.009033 -totaltimeref 1.68 +etotref -211.8218195450340318 +etotperatomref -105.9109097725 +totalforceref 0.083524 +totalstressref 352.052855 +totaltimeref 1.64 diff --git a/tests/integrate/109_PW_CR_fix_bc/threshold b/tests/integrate/109_PW_CR_fix_bc/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_bc/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_fix_c/result.ref b/tests/integrate/109_PW_CR_fix_c/result.ref index 101075b45c..bb8b5d3a6b 100644 --- a/tests/integrate/109_PW_CR_fix_c/result.ref +++ b/tests/integrate/109_PW_CR_fix_c/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812442472857 -etotperatomref -105.9103906221 -totalforceref 0.046844 -totalstressref 355.678950 -totaltimeref 1.66 +etotref -211.8234659218114757 +etotperatomref -105.9117329609 +totalforceref 0.058920 +totalstressref 348.164891 +totaltimeref 1.86 diff --git a/tests/integrate/109_PW_CR_fix_c/threshold b/tests/integrate/109_PW_CR_fix_c/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_fix_c/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/109_PW_CR_moveatoms/result.ref b/tests/integrate/109_PW_CR_moveatoms/result.ref index b5586a7d34..17a84a4458 100644 --- a/tests/integrate/109_PW_CR_moveatoms/result.ref +++ b/tests/integrate/109_PW_CR_moveatoms/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220727631340026 -etotperatomref -105.9110363816 +etotref -211.8247283707780468 +etotperatomref -105.9123641854 totalforceref 0.000000 -totalstressref 348.869952 -totaltimeref 0.93 +totalstressref 342.186876 +totaltimeref 1.09 diff --git a/tests/integrate/109_PW_CR_moveatoms/threshold b/tests/integrate/109_PW_CR_moveatoms/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/109_PW_CR_moveatoms/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref b/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref index 383107b132..2cc31e80bc 100644 --- a/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref +++ b/tests/integrate/110_PW_SY_symmetry_LiRh/result.ref @@ -1,6 +1,3 @@ -etotref -9579.8929403927850217 -etotperatomref -2394.9732350982 -pointgroupref C_2v -spacegroupref C_2v -nksibzref 5 -totaltimeref 5.54 +etotref -9579.8929275948266877 +etotperatomref -2394.9732318987 +totaltimeref 4.35 diff --git a/tests/integrate/110_PW_SY_symmetry_LiRh/threshold b/tests/integrate/110_PW_SY_symmetry_LiRh/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/110_PW_SY_symmetry_LiRh/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/111_PW_S2_elec_add/result.ref b/tests/integrate/111_PW_S2_elec_add/result.ref index 97d733533d..90d179c87b 100644 --- a/tests/integrate/111_PW_S2_elec_add/result.ref +++ b/tests/integrate/111_PW_S2_elec_add/result.ref @@ -1,8 +1,8 @@ -etotref -203.7827391171814497 -etotperatomref -101.8913695586 -totalforceref 6.987796 -totalstressref 2610.040037 +etotref -203.7835585403613265 +etotperatomref -101.8917792702 +totalforceref 6.407578 +totalstressref 2607.200329 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +4.11456 +totaltimeref 2.05 diff --git a/tests/integrate/111_PW_S2_elec_add/threshold b/tests/integrate/111_PW_S2_elec_add/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/111_PW_S2_elec_add/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/111_PW_S2_elec_minus/result.ref b/tests/integrate/111_PW_S2_elec_minus/result.ref index aace62523c..e90edb1af8 100644 --- a/tests/integrate/111_PW_S2_elec_minus/result.ref +++ b/tests/integrate/111_PW_S2_elec_minus/result.ref @@ -1,8 +1,8 @@ -etotref -1828.3296270480745989 -etotperatomref -1828.3296270481 +etotref -1828.3296270482567252 +etotperatomref -1828.3296270483 totalforceref 0.000000 -totalstressref 19914.866883 +totalstressref 19914.871191 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref +0.25468 +totaltimeref 1.96 diff --git a/tests/integrate/111_PW_S2_elec_minus/threshold b/tests/integrate/111_PW_S2_elec_minus/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/111_PW_S2_elec_minus/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/111_PW_elec_add/result.ref b/tests/integrate/111_PW_elec_add/result.ref index b00978f25a..2b44e8988b 100644 --- a/tests/integrate/111_PW_elec_add/result.ref +++ b/tests/integrate/111_PW_elec_add/result.ref @@ -1,8 +1,8 @@ -etotref -204.0633597017732370 -etotperatomref -102.0316798509 -totalforceref 6.753298 -totalstressref 2329.029545 +etotref -204.0633597014406462 +etotperatomref -102.0316798507 +totalforceref 6.753356 +totalstressref 2329.021296 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +0.23615 +totaltimeref 1.13 diff --git a/tests/integrate/111_PW_elec_add/threshold b/tests/integrate/111_PW_elec_add/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/111_PW_elec_add/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/111_PW_elec_minus/result.ref b/tests/integrate/111_PW_elec_minus/result.ref index 8bb91a8efd..b7245d04dc 100644 --- a/tests/integrate/111_PW_elec_minus/result.ref +++ b/tests/integrate/111_PW_elec_minus/result.ref @@ -1,8 +1,8 @@ -etotref -1828.3296385252867822 -etotperatomref -1828.3296385253 +etotref -1828.3296385199917040 +etotperatomref -1828.3296385200 totalforceref 0.000000 -totalstressref 19914.868692 +totalstressref 19914.853368 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref +0.14594 +totaltimeref 0.81 diff --git a/tests/integrate/111_PW_elec_minus/threshold b/tests/integrate/111_PW_elec_minus/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/111_PW_elec_minus/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/115_PW_sol_H2/result.ref b/tests/integrate/115_PW_sol_H2/result.ref index 86c522b8a9..447d1c17fe 100644 --- a/tests/integrate/115_PW_sol_H2/result.ref +++ b/tests/integrate/115_PW_sol_H2/result.ref @@ -1,5 +1,5 @@ -etotref -31.89428382010950 -etotperatomref -15.9471419101 -esolelref -0.806570229513 -esolcavref +0.0238595245873 -totaltimeref 0.76012 +etotref -31.89428145200292 +etotperatomref -15.9471407260 +esolelref -0.8065655036 +esolcavref 0.0238597190 +totaltimeref 6.27 diff --git a/tests/integrate/115_PW_sol_H2/threshold b/tests/integrate/115_PW_sol_H2/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/115_PW_sol_H2/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref index b6f505e8be..870be24fe0 100644 --- a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref +++ b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref @@ -1,5 +1,5 @@ -etotref -204.0503454284883276 -etotperatomref -102.0251727142 -totalforceref 8.812444 -totalstressref 1892.297049 -totaltimeref 2.39 +etotref -204.0503734808325760 +etotperatomref -102.0251867404 +totalforceref 8.822482 +totalstressref 1890.239765 +totaltimeref 8.60 diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/threshold b/tests/integrate/116_PW_scan_Si2_nspin2/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/116_PW_scan_Si2_nspin2/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/120_PW_KP_MD_NPT/result.ref b/tests/integrate/120_PW_KP_MD_NPT/result.ref index 98ff9fd55f..647577fa91 100644 --- a/tests/integrate/120_PW_KP_MD_NPT/result.ref +++ b/tests/integrate/120_PW_KP_MD_NPT/result.ref @@ -1,5 +1,5 @@ -etotref -211.8470631132377 -etotperatomref -105.9235315566 -totalforceref 1.994252 -totalstressref 446.654926 -totaltimeref 3.41 +etotref -211.8631208364939 +etotperatomref -105.9315604182 +totalforceref 1.536996 +totalstressref 372.373979 +totaltimeref 4.50 diff --git a/tests/integrate/120_PW_KP_MD_NPT/threshold b/tests/integrate/120_PW_KP_MD_NPT/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/120_PW_KP_MD_NPT/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref index e433978802..447ab04b81 100644 --- a/tests/integrate/120_PW_KP_MD_NVT/result.ref +++ b/tests/integrate/120_PW_KP_MD_NVT/result.ref @@ -1,5 +1,5 @@ -etotref -211.7891383209277 -etotperatomref -105.8945691605 -totalforceref 1.818148 -totalstressref 419.850434 -totaltimeref 2.44 +etotref -211.8028658619059 +etotperatomref -105.9014329310 +totalforceref 0.334170 +totalstressref 380.831666 +totaltimeref 3.13 diff --git a/tests/integrate/120_PW_KP_MD_NVT/threshold b/tests/integrate/120_PW_KP_MD_NVT/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/120_PW_KP_MD_NVT/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/133_PW_DJ_PK/result.ref b/tests/integrate/133_PW_DJ_PK/result.ref index 69fda1e423..b5839b0b43 100644 --- a/tests/integrate/133_PW_DJ_PK/result.ref +++ b/tests/integrate/133_PW_DJ_PK/result.ref @@ -1,3 +1,3 @@ -etotref -227.6339320360476 -etotperatomref -113.8169660180 -totaltimeref 0.20102 +etotref -227.6367933377174 +etotperatomref -113.8183966689 +totaltimeref 1.46 diff --git a/tests/integrate/133_PW_DJ_PK/threshold b/tests/integrate/133_PW_DJ_PK/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/133_PW_DJ_PK/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/150_PW_15_CR_VDW3/result.ref b/tests/integrate/150_PW_15_CR_VDW3/result.ref index f6a1c8b371..2d886cb2eb 100644 --- a/tests/integrate/150_PW_15_CR_VDW3/result.ref +++ b/tests/integrate/150_PW_15_CR_VDW3/result.ref @@ -1,5 +1,5 @@ -etotref -4009.5594228344552903 -etotperatomref -2004.7797114172 -totalforceref 0.853042 -totalstressref 5110.565100 -totaltimeref +0.61798 +etotref -4009.5594228310337712 +etotperatomref -2004.7797114155 +totalforceref 0.848110 +totalstressref 5110.530810 +totaltimeref 3.01 diff --git a/tests/integrate/150_PW_15_CR_VDW3/threshold b/tests/integrate/150_PW_15_CR_VDW3/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/150_PW_15_CR_VDW3/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/integrate/170_PW_MD_1O/result.ref index 3dbc283de2..bb54a4f9b9 100644 --- a/tests/integrate/170_PW_MD_1O/result.ref +++ b/tests/integrate/170_PW_MD_1O/result.ref @@ -1,5 +1,5 @@ -etotref -211.7989760460549 -etotperatomref -105.8994880230 -totalforceref 0.674278 -totalstressref 387.284907 -totaltimeref 2.05 +etotref -211.8019666057243 +etotperatomref -105.9009833029 +totalforceref 0.492486 +totalstressref 390.965638 +totaltimeref 2.18 diff --git a/tests/integrate/170_PW_MD_1O/threshold b/tests/integrate/170_PW_MD_1O/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/170_PW_MD_1O/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref index e561ba9a48..4e2b174060 100644 --- a/tests/integrate/170_PW_MD_2O/result.ref +++ b/tests/integrate/170_PW_MD_2O/result.ref @@ -1,5 +1,5 @@ -etotref -211.7989761048663 -etotperatomref -105.8994880524 -totalforceref 0.673900 -totalstressref 387.307779 -totaltimeref 1.94 +etotref -211.8019666370744 +etotperatomref -105.9009833185 +totalforceref 0.492994 +totalstressref 391.028183 +totaltimeref 2.64 diff --git a/tests/integrate/170_PW_MD_2O/threshold b/tests/integrate/170_PW_MD_2O/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/170_PW_MD_2O/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/180_PW_SDFT_10S_M/result.ref b/tests/integrate/180_PW_SDFT_10S_M/result.ref index bed71ed1e8..cb1104fc13 100644 --- a/tests/integrate/180_PW_SDFT_10S_M/result.ref +++ b/tests/integrate/180_PW_SDFT_10S_M/result.ref @@ -1,5 +1,5 @@ -etotref -3951.2803442661511326 -etotperatomref -1975.6401721331 +etotref -3951.2630794784240607 +etotperatomref -1975.6315397392 totalforceref 0.000000 -totalstressref 21459.330950 -totaltimeref +0.71314 +totalstressref 21456.684615 +totaltimeref 5.07 diff --git a/tests/integrate/180_PW_SDFT_10S_M/threshold b/tests/integrate/180_PW_SDFT_10S_M/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/180_PW_SDFT_10S_M/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/180_PW_SDFT_10S_P/result.ref b/tests/integrate/180_PW_SDFT_10S_P/result.ref index 9081f6159c..b377a82ae6 100644 --- a/tests/integrate/180_PW_SDFT_10S_P/result.ref +++ b/tests/integrate/180_PW_SDFT_10S_P/result.ref @@ -1,5 +1,5 @@ -etotref -325.9369010598429668 -etotperatomref -162.9684505299 -totalforceref 5.962426 -totalstressref 2116.954952 -totaltimeref +0.65519 +etotref -325.9337094412500733 +etotperatomref -162.9668547206 +totalforceref 6.164050 +totalstressref 2117.194613 +totaltimeref 2.95 diff --git a/tests/integrate/180_PW_SDFT_10S_P/threshold b/tests/integrate/180_PW_SDFT_10S_P/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/180_PW_SDFT_10S_P/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/181_PW_SDFT_5D10S/result.ref b/tests/integrate/181_PW_SDFT_5D10S/result.ref index 8c977b27d6..28458e8c1c 100644 --- a/tests/integrate/181_PW_SDFT_5D10S/result.ref +++ b/tests/integrate/181_PW_SDFT_5D10S/result.ref @@ -1,5 +1,5 @@ -etotref -321.3205436122449896 -etotperatomref -160.6602718061 -totalforceref 4.120030 -totalstressref 2048.414648 -totaltimeref +0.88273 +etotref -321.3202809505787059 +etotperatomref -160.6601404753 +totalforceref 4.101858 +totalstressref 2047.185017 +totaltimeref 3.70 diff --git a/tests/integrate/181_PW_SDFT_5D10S/threshold b/tests/integrate/181_PW_SDFT_5D10S/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/181_PW_SDFT_5D10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/182_PW_SDFT_ALL/result.ref b/tests/integrate/182_PW_SDFT_ALL/result.ref index 3f48105d07..064bfe47f1 100644 --- a/tests/integrate/182_PW_SDFT_ALL/result.ref +++ b/tests/integrate/182_PW_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -227.9078092026173294 -etotperatomref -113.9539046013 +etotref -227.9078754578100074 +etotperatomref -113.9539377289 totalforceref 0.000000 -totalstressref 42595.382598 -totaltimeref +1.68500 +totalstressref 42594.472230 +totaltimeref 5.00 diff --git a/tests/integrate/182_PW_SDFT_ALL/threshold b/tests/integrate/182_PW_SDFT_ALL/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/182_PW_SDFT_ALL/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/183_PW_MD_SDFT_10S/result.ref b/tests/integrate/183_PW_MD_SDFT_10S/result.ref index 61b79b4221..7f3952f3c5 100644 --- a/tests/integrate/183_PW_MD_SDFT_10S/result.ref +++ b/tests/integrate/183_PW_MD_SDFT_10S/result.ref @@ -1,5 +1,5 @@ -etotref -325.9619869608534 -etotperatomref -162.9809934804 -totalforceref 6.083788 -totalstressref 2117.757395 -totaltimeref 1.53 +etotref -325.9629282044575 +etotperatomref -162.9814641022 +totalforceref 5.798322 +totalstressref 2117.675526 +totaltimeref 8.50 diff --git a/tests/integrate/183_PW_MD_SDFT_10S/threshold b/tests/integrate/183_PW_MD_SDFT_10S/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/183_PW_MD_SDFT_10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref b/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref index 3527e554ca..d3e4ea5027 100644 --- a/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref +++ b/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref @@ -1,5 +1,5 @@ -etotref -321.2982802617262 -etotperatomref -160.6491401309 -totalforceref 4.333052 -totalstressref 2051.187055 -totaltimeref 1.59 +etotref -321.2829359848324 +etotperatomref -160.6414679924 +totalforceref 4.383424 +totalstressref 2052.016504 +totaltimeref 7.29 diff --git a/tests/integrate/183_PW_MD_SDFT_5D10S/threshold b/tests/integrate/183_PW_MD_SDFT_5D10S/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/183_PW_MD_SDFT_5D10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/183_PW_MD_SDFT_ALL/result.ref b/tests/integrate/183_PW_MD_SDFT_ALL/result.ref index 8b1fba0ea3..f689856376 100644 --- a/tests/integrate/183_PW_MD_SDFT_ALL/result.ref +++ b/tests/integrate/183_PW_MD_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -227.9050372276687 -etotperatomref -113.9525186138 -totalforceref 0.530658 -totalstressref 42597.554486 -totaltimeref 1.13 +etotref -227.9082494172273 +etotperatomref -113.9541247086 +totalforceref 0.530650 +totalstressref 42595.610726 +totaltimeref 6.75 diff --git a/tests/integrate/183_PW_MD_SDFT_ALL/threshold b/tests/integrate/183_PW_MD_SDFT_ALL/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/183_PW_MD_SDFT_ALL/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref b/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref index be6d6d6d0e..e9487a25ae 100644 --- a/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref +++ b/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref @@ -1,5 +1,5 @@ -etotref -326.6981025935508001 -etotperatomref -163.3490512968 -totalforceref 2.549332 -totalstressref 2123.802040 -totaltimeref +0.36762 +etotref -326.7026528001318866 +etotperatomref -163.3513264001 +totalforceref 2.547362 +totalstressref 2122.681137 +totaltimeref 2.51 diff --git a/tests/integrate/184_PW_BNDPAR_SDFT_10S/threshold b/tests/integrate/184_PW_BNDPAR_SDFT_10S/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/184_PW_BNDPAR_SDFT_10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref b/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref index 334f98129d..aa4f0a9afa 100644 --- a/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref +++ b/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref @@ -1,5 +1,5 @@ -etotref -323.3085579669327672 -etotperatomref -161.6542789835 -totalforceref 5.008270 -totalstressref 1832.776628 -totaltimeref +0.76110 +etotref -323.3079867689583580 +etotperatomref -161.6539933845 +totalforceref 5.025088 +totalstressref 1830.665700 +totaltimeref 2.55 diff --git a/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/threshold b/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/threshold deleted file mode 100644 index 4205376bfd..0000000000 --- a/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1000 -stress_threshold 1000 -fatal_threshold 1000 diff --git a/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref b/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref index 4cd484efd9..6310e327a5 100644 --- a/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref +++ b/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -64.4563709449130187 -etotperatomref -64.4563709449 +etotref -64.4563703413961946 +etotperatomref -64.4563703414 totalforceref 0.000000 -totalstressref 218434.705525 -totaltimeref +1.30482 +totalstressref 218435.023112 +totaltimeref 5.34 diff --git a/tests/integrate/184_PW_KPAR_SDFT_ALL/threshold b/tests/integrate/184_PW_KPAR_SDFT_ALL/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/184_PW_KPAR_SDFT_ALL/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref b/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref index 2956d2316f..41a698449d 100644 --- a/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref +++ b/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref @@ -1,5 +1,5 @@ -etotref -323.9139593248294204 -etotperatomref -161.9569796624 -totalforceref 1.020878 -totalstressref 1751.314860 -totaltimeref +1.57183 +etotref -323.9154771903686765 +etotperatomref -161.9577385952 +totalforceref 1.045366 +totalstressref 1751.682853 +totaltimeref 4.66 diff --git a/tests/integrate/185_PW_SDFT_10D10S_METHD2/threshold b/tests/integrate/185_PW_SDFT_10D10S_METHD2/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/185_PW_SDFT_10D10S_METHD2/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref b/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref index dd4588b102..8df41f4fe1 100644 --- a/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref +++ b/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref @@ -1,5 +1,5 @@ -etotref -323.8395527709268436 -etotperatomref -161.9197763855 -totalforceref 8.695216 -totalstressref 2001.303703 -totaltimeref +0.78645 +etotref -323.8410108968527652 +etotperatomref -161.9205054484 +totalforceref 8.624022 +totalstressref 2000.415680 +totaltimeref 3.64 diff --git a/tests/integrate/185_PW_SDFT_10S_METHD2/threshold b/tests/integrate/185_PW_SDFT_10S_METHD2/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/185_PW_SDFT_10S_METHD2/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/186_PW_SDOS_10D10S/result.ref b/tests/integrate/186_PW_SDOS_10D10S/result.ref index d9635f01dd..125c9eff02 100644 --- a/tests/integrate/186_PW_SDOS_10D10S/result.ref +++ b/tests/integrate/186_PW_SDOS_10D10S/result.ref @@ -1,8 +1,7 @@ -etotref -150.3032299594571 -etotperatomref -150.3032299595 -totaldosref 94.3632 +etotref -150.3033102880244 +etotperatomref -150.3033102880 +totaldosref 94.3636 pointgroupref O_h spacegroupref O_h nksibzref 2 -totaltimeref 58.3146 -12.04 +totaltimeref 7.91 diff --git a/tests/integrate/186_PW_SDOS_10D10S/threshold b/tests/integrate/186_PW_SDOS_10D10S/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/186_PW_SDOS_10D10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/result.ref b/tests/integrate/186_PW_SNLKG_10D10S/result.ref index b4124045ef..8d31951039 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/result.ref +++ b/tests/integrate/186_PW_SNLKG_10D10S/result.ref @@ -1,8 +1,7 @@ -etotref -150.4782967068114 -etotperatomref -150.4782967068 +etotref -150.4783166823345 +etotperatomref -150.4783166823 CompareH_Failed 0 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref 57.8981 -5.91 +totaltimeref 5.91 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/threshold b/tests/integrate/186_PW_SNLKG_10D10S/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/186_PW_SNLKG_10D10S/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref b/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref index 6b746f14fc..1f34edfe02 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref +++ b/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref @@ -1,5 +1,5 @@ -etotref -447.1929821195311661 -etotperatomref -149.0643273732 -totalforceref 11.856050 -totalstressref 40.101261 -totaltimeref +0.44256 +etotref -447.1929758073954986 +etotperatomref -149.0643252691 +totalforceref 11.861376 +totalstressref 40.100460 +totaltimeref 1.49 diff --git a/tests/integrate/250_NO_KP_CR_VDW3ABC/threshold b/tests/integrate/250_NO_KP_CR_VDW3ABC/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/250_NO_KP_CR_VDW3ABC/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/281_NO_KP_HSE/result.ref b/tests/integrate/281_NO_KP_HSE/result.ref index f3da6aaf21..400391654f 100644 --- a/tests/integrate/281_NO_KP_HSE/result.ref +++ b/tests/integrate/281_NO_KP_HSE/result.ref @@ -1,5 +1,5 @@ -etotref -205.1574474096462097 -etotperatomref -102.5787237048 -totalforceref 6.063234 -totalstressref 2214.189951 -totaltimeref 17.99 +etotref -205.1574473149258893 +etotperatomref -102.5787236575 +totalforceref 6.063264 +totalstressref 2214.185625 +totaltimeref 17.34 diff --git a/tests/integrate/281_NO_KP_HSE/threshold b/tests/integrate/281_NO_KP_HSE/threshold index b343d16034..71cac4e808 100644 --- a/tests/integrate/281_NO_KP_HSE/threshold +++ b/tests/integrate/281_NO_KP_HSE/threshold @@ -1,4 +1,4 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 +threshold 0.001 +force_threshold 0.01 +stress_threshold 0.1 fatal_threshold 1 diff --git a/tests/integrate/286_NO_KP_CR_HSE/threshold b/tests/integrate/286_NO_KP_CR_HSE/threshold index b343d16034..71cac4e808 100644 --- a/tests/integrate/286_NO_KP_CR_HSE/threshold +++ b/tests/integrate/286_NO_KP_CR_HSE/threshold @@ -1,4 +1,4 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 +threshold 0.001 +force_threshold 0.01 +stress_threshold 0.1 fatal_threshold 1 diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref index 84488df09c..2f1746a54e 100644 --- a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref @@ -1,3 +1,3 @@ -etotref -465.9048164311184 -etotperatomref -155.3016054770 -totaltimeref 6.3117 +etotref -465.9048077363179 +etotperatomref -155.3016025788 +totaltimeref 49.53 diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/threshold b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/601_NO_TDDFT_CO/result.ref b/tests/integrate/601_NO_TDDFT_CO/result.ref index 39edee04cf..19ab9cb76f 100644 --- a/tests/integrate/601_NO_TDDFT_CO/result.ref +++ b/tests/integrate/601_NO_TDDFT_CO/result.ref @@ -1,5 +1,5 @@ -etotref -603.4338990453805 -etotperatomref -301.7169495227 -totalforceref 14.760716 -totalstressref 32.712464 -totaltimeref 2.31 +etotref -603.4339685991257 +etotperatomref -301.7169842996 +totalforceref 14.762982 +totalstressref 32.741000 +totaltimeref 2.53 diff --git a/tests/integrate/601_NO_TDDFT_CO/threshold b/tests/integrate/601_NO_TDDFT_CO/threshold index b343d16034..b2dfa9da1f 100644 --- a/tests/integrate/601_NO_TDDFT_CO/threshold +++ b/tests/integrate/601_NO_TDDFT_CO/threshold @@ -1,4 +1,4 @@ threshold 1 -force_threshold 1 +force_threshold 1 stress_threshold 1 -fatal_threshold 1 +fatal_threshold 1 \ No newline at end of file diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/result.ref b/tests/integrate/601_NO_TDDFT_CO_occ/result.ref index 48a97fdfe1..10320d8162 100644 --- a/tests/integrate/601_NO_TDDFT_CO_occ/result.ref +++ b/tests/integrate/601_NO_TDDFT_CO_occ/result.ref @@ -1,5 +1,5 @@ -etotref -603.4338990453818 -etotperatomref -301.7169495227 -totalforceref 14.760716 -totalstressref 32.715136 -totaltimeref 2.31 +etotref -603.4339685991248 +etotperatomref -301.7169842996 +totalforceref 14.762982 +totalstressref 32.737292 +totaltimeref 2.71 diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/threshold b/tests/integrate/601_NO_TDDFT_CO_occ/threshold index b343d16034..b2dfa9da1f 100644 --- a/tests/integrate/601_NO_TDDFT_CO_occ/threshold +++ b/tests/integrate/601_NO_TDDFT_CO_occ/threshold @@ -1,4 +1,4 @@ threshold 1 -force_threshold 1 +force_threshold 1 stress_threshold 1 -fatal_threshold 1 +fatal_threshold 1 \ No newline at end of file diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/result.ref b/tests/integrate/601_NO_TDDFT_H2_restart/result.ref index 5c4db484a7..2c6050286c 100644 --- a/tests/integrate/601_NO_TDDFT_H2_restart/result.ref +++ b/tests/integrate/601_NO_TDDFT_H2_restart/result.ref @@ -1,5 +1,5 @@ -etotref -17.98441021694746 -etotperatomref -8.9922051085 -totalforceref 35.700636 -totalstressref 63.150495 -totaltimeref +3.5580 +etotref -17.98441049524928 +etotperatomref -8.9922052476 +totalforceref 35.700640 +totalstressref 63.150504 +totaltimeref 8.73 diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/threshold b/tests/integrate/601_NO_TDDFT_H2_restart/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/601_NO_TDDFT_H2_restart/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/802_PW_LT_fcc/result.ref b/tests/integrate/802_PW_LT_fcc/result.ref index c62354a146..2a2dd99466 100644 --- a/tests/integrate/802_PW_LT_fcc/result.ref +++ b/tests/integrate/802_PW_LT_fcc/result.ref @@ -1,5 +1,5 @@ -etotref -31.6719740726271404 +etotref -31.6719740726179921 etotperatomref -15.8359870363 -totalforceref 10.852550 -totalstressref 298.152012 -totaltimeref +totalforceref 10.852600 +totalstressref 298.152661 +totaltimeref 0.38 diff --git a/tests/integrate/802_PW_LT_fcc/threshold b/tests/integrate/802_PW_LT_fcc/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/802_PW_LT_fcc/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/803_PW_LT_bcc/result.ref b/tests/integrate/803_PW_LT_bcc/result.ref index 41ac5209df..8eb600d972 100644 --- a/tests/integrate/803_PW_LT_bcc/result.ref +++ b/tests/integrate/803_PW_LT_bcc/result.ref @@ -1,5 +1,5 @@ -etotref -30.6144125396524522 -etotperatomref -15.3072062698 -totalforceref 7.577368 -totalstressref 84.028843 -totaltimeref +etotref -30.6144125397493490 +etotperatomref -15.3072062699 +totalforceref 7.577254 +totalstressref 84.023704 +totaltimeref 0.47 diff --git a/tests/integrate/803_PW_LT_bcc/threshold b/tests/integrate/803_PW_LT_bcc/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/803_PW_LT_bcc/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/806_PW_LT_st/result.ref b/tests/integrate/806_PW_LT_st/result.ref index 72c3d2b360..19870913e7 100644 --- a/tests/integrate/806_PW_LT_st/result.ref +++ b/tests/integrate/806_PW_LT_st/result.ref @@ -1,5 +1,5 @@ -etotref -30.3802655024150248 -etotperatomref -15.1901327512 -totalforceref 6.561610 -totalstressref 16.939346 -totaltimeref +etotref -30.3802655002955753 +etotperatomref -15.1901327501 +totalforceref 6.562134 +totalstressref 16.940605 +totaltimeref 0.76 diff --git a/tests/integrate/806_PW_LT_st/threshold b/tests/integrate/806_PW_LT_st/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/806_PW_LT_st/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/807_PW_LT_bct/result.ref b/tests/integrate/807_PW_LT_bct/result.ref index 4869d121b8..bfe8ccf6a2 100644 --- a/tests/integrate/807_PW_LT_bct/result.ref +++ b/tests/integrate/807_PW_LT_bct/result.ref @@ -1,5 +1,5 @@ -etotref -30.3907901446298681 -etotperatomref -15.1953950723 -totalforceref 6.596246 -totalstressref 33.627531 -totaltimeref +etotref -30.3907901447520565 +etotperatomref -15.1953950724 +totalforceref 6.596184 +totalstressref 33.626103 +totaltimeref 0.76 diff --git a/tests/integrate/807_PW_LT_bct/threshold b/tests/integrate/807_PW_LT_bct/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/807_PW_LT_bct/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1 diff --git a/tests/integrate/810_PW_LT_fco/result.ref b/tests/integrate/810_PW_LT_fco/result.ref index 63e1fc6d42..325a74e413 100644 --- a/tests/integrate/810_PW_LT_fco/result.ref +++ b/tests/integrate/810_PW_LT_fco/result.ref @@ -1,5 +1,5 @@ -etotref -30.4494090165072109 +etotref -30.4494090166006224 etotperatomref -15.2247045083 -totalforceref 6.839970 -totalstressref 51.247689 -totaltimeref +totalforceref 6.839896 +totalstressref 51.246568 +totaltimeref 0.65 diff --git a/tests/integrate/810_PW_LT_fco/threshold b/tests/integrate/810_PW_LT_fco/threshold deleted file mode 100644 index b343d16034..0000000000 --- a/tests/integrate/810_PW_LT_fco/threshold +++ /dev/null @@ -1,4 +0,0 @@ -threshold 1 -force_threshold 1 -stress_threshold 1 -fatal_threshold 1