From d4775a2db8254bbfbc840856b105c10cc8c5d4a2 Mon Sep 17 00:00:00 2001 From: Zhuxuegang2022 Date: Fri, 29 Dec 2023 11:22:46 +0800 Subject: [PATCH] Modify the value of result.ref in the integration test to eliminate some of the warning in github --- tests/integrate/101_PW_Coulomb/result.ref | 10 +++++----- tests/integrate/102_PW_BPCG/result.ref | 10 +++++----- tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref | 10 +++++----- tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref | 10 +++++----- tests/integrate/103_PW_CF_CS_S1_smallg/result.ref | 10 +++++----- tests/integrate/103_PW_CF_CS_S2_smallg/result.ref | 10 +++++----- tests/integrate/108_PW_RE/result.ref | 10 +++++----- tests/integrate/108_PW_RE_MB/result.ref | 8 ++++---- tests/integrate/108_PW_RE_NEW/result.ref | 10 +++++----- tests/integrate/108_PW_RE_PINT_RKS/result.ref | 10 +++++----- tests/integrate/109_PW_CR/result.ref | 10 +++++----- tests/integrate/109_PW_CR_fix_ab/result.ref | 10 +++++----- tests/integrate/109_PW_CR_fix_abc/result.ref | 10 +++++----- tests/integrate/109_PW_CR_fix_b/result.ref | 10 +++++----- tests/integrate/109_PW_CR_fix_bc/result.ref | 10 +++++----- tests/integrate/109_PW_CR_fix_c/result.ref | 10 +++++----- tests/integrate/109_PW_CR_moveatoms/result.ref | 8 ++++---- tests/integrate/111_PW_S2_elec_add/result.ref | 10 +++++----- tests/integrate/111_PW_S2_elec_minus/result.ref | 8 ++++---- tests/integrate/111_PW_elec_add/result.ref | 10 +++++----- tests/integrate/111_PW_elec_minus/result.ref | 8 ++++---- tests/integrate/120_PW_KP_MD_NPT/result.ref | 10 +++++----- tests/integrate/120_PW_KP_MD_NVT/result.ref | 10 +++++----- tests/integrate/133_PW_DJ_PK/result.ref | 6 +++--- tests/integrate/150_PW_15_CR_VDW3/result.ref | 10 +++++----- tests/integrate/170_PW_MD_1O/result.ref | 10 +++++----- tests/integrate/170_PW_MD_2O/result.ref | 10 +++++----- tests/integrate/180_PW_SDFT_10S_M/result.ref | 8 ++++---- tests/integrate/180_PW_SDFT_10S_P/result.ref | 10 +++++----- tests/integrate/181_PW_SDFT_5D10S/result.ref | 10 +++++----- tests/integrate/182_PW_SDFT_ALL/result.ref | 8 ++++---- tests/integrate/183_PW_MD_SDFT_10S/result.ref | 10 +++++----- tests/integrate/183_PW_MD_SDFT_5D10S/result.ref | 10 +++++----- tests/integrate/183_PW_MD_SDFT_ALL/result.ref | 10 +++++----- tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref | 10 +++++----- tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref | 10 +++++----- tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref | 8 ++++---- tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref | 10 +++++----- tests/integrate/185_PW_SDFT_10S_METHD2/result.ref | 10 +++++----- tests/integrate/208_NO_KP_CF_RE/result.ref | 10 +++++----- tests/integrate/208_NO_KP_CS_CR/result.ref | 8 ++++---- tests/integrate/211_NO_elec_add/result.ref | 10 +++++----- tests/integrate/220_NO_KP_MD_NVT/result.ref | 10 +++++----- tests/integrate/250_NO_KP_CR_VDW2/result.ref | 10 +++++----- tests/integrate/250_NO_KP_CR_VDW3/result.ref | 10 +++++----- tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref | 10 +++++----- tests/integrate/250_NO_KP_CR_VDW3BJ/result.ref | 10 +++++----- tests/integrate/385_NO_GO_RE_S1_HSE/result.ref | 6 +++--- tests/integrate/386_NO_GO_MD_S1_HSE/result.ref | 6 +++--- tests/integrate/802_PW_LT_fcc/result.ref | 8 ++++---- tests/integrate/803_PW_LT_bcc/result.ref | 10 +++++----- tests/integrate/806_PW_LT_st/result.ref | 10 +++++----- tests/integrate/807_PW_LT_bct/result.ref | 10 +++++----- tests/integrate/810_PW_LT_fco/result.ref | 8 ++++---- 54 files changed, 254 insertions(+), 254 deletions(-) diff --git a/tests/integrate/101_PW_Coulomb/result.ref b/tests/integrate/101_PW_Coulomb/result.ref index cbe6d782e9..bcb53f8951 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 5.0394354550884231 +etotperatomref 2.5197177275 +totalforceref 1618.325000 +totalstressref 64343.912363 +totaltimeref 0.33 diff --git a/tests/integrate/102_PW_BPCG/result.ref b/tests/integrate/102_PW_BPCG/result.ref index db3463bc99..8ce810e712 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 -4869.7470520104789102 +etotperatomref -2434.8735260052 +totalforceref 5.194730 +totalstressref 37241.460237 pointgroupref C_1 spacegroupref C_1 nksibzref 8 -totaltimeref +1.32321 +totaltimeref 22.38 diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref index b295b31685..35ccda4648 100644 --- a/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref +++ b/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -418.5390359155259716 -etotperatomref -139.5130119718 -totalforceref 775.141511 -totalstressref 2013.754582 +etotref -418.5390359031671892 +etotperatomref -139.5130119677 +totalforceref 775.139968 +totalstressref 2013.777138 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +1.50852 +totaltimeref 83.12 diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref index d3b1441292..b09af0b5a9 100644 --- a/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref +++ b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -418.5390721671252550 -etotperatomref -139.5130240557 -totalforceref 775.141668 -totalstressref 2013.747333 +etotref -418.5390721609517186 +etotperatomref -139.5130240537 +totalforceref 775.140247 +totalstressref 2013.769871 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +2.96770 +totaltimeref 176.18 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..61a9f299f9 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 -376.5302709539303692 +etotperatomref -125.5100903180 +totalforceref 987.469003 +totalstressref 2048.626492 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +0.11103 +totaltimeref 2.86 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..705ca28ad4 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 -376.5302709539300281 +etotperatomref -125.5100903180 +totalforceref 987.469001 +totalstressref 2048.626492 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +0.15593 +totaltimeref 5.12 diff --git a/tests/integrate/108_PW_RE/result.ref b/tests/integrate/108_PW_RE/result.ref index ef666be794..0ca7232814 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 -211.8944865970424587 +etotperatomref -105.9472432985 +totalforceref 9.107214 +totalstressref 1016.366325 +totaltimeref 2.85 diff --git a/tests/integrate/108_PW_RE_MB/result.ref b/tests/integrate/108_PW_RE_MB/result.ref index 03ca710c28..256c1d3257 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 -211.6198578531115402 +etotperatomref -105.8099289266 +totalforceref 6.582840 pointgroupref C_3v spacegroupref D_3d nksibzref 4 -totaltimeref 0.82716 +totaltimeref 28.35 diff --git a/tests/integrate/108_PW_RE_NEW/result.ref b/tests/integrate/108_PW_RE_NEW/result.ref index 761b41508f..75b7bc3131 100644 --- a/tests/integrate/108_PW_RE_NEW/result.ref +++ b/tests/integrate/108_PW_RE_NEW/result.ref @@ -1,5 +1,5 @@ -etotref -253.8609236628809640 -etotperatomref -63.4652309157 -totalforceref 0.073078 -totalstressref 1.837840 -totaltimeref 8.97 +etotref -253.8609234490702420 +etotperatomref -63.4652308623 +totalforceref 0.073938 +totalstressref 1.933272 +totaltimeref 17.36 diff --git a/tests/integrate/108_PW_RE_PINT_RKS/result.ref b/tests/integrate/108_PW_RE_PINT_RKS/result.ref index 02f28ba88d..b9fd9cdda0 100644 --- a/tests/integrate/108_PW_RE_PINT_RKS/result.ref +++ b/tests/integrate/108_PW_RE_PINT_RKS/result.ref @@ -1,5 +1,5 @@ -etotref -253.8609235706759648 -etotperatomref -63.4652308927 -totalforceref 0.073112 -totalstressref 1.843207 -totaltimeref 9.15 +etotref -253.8609233848789017 +etotperatomref -63.4652308462 +totalforceref 0.073970 +totalstressref 1.913479 +totaltimeref 29.00 diff --git a/tests/integrate/109_PW_CR/result.ref b/tests/integrate/109_PW_CR/result.ref index a8b6602315..5c9e416a73 100644 --- a/tests/integrate/109_PW_CR/result.ref +++ b/tests/integrate/109_PW_CR/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220727412902988 -etotperatomref -105.9110363706 -totalforceref 0.000018 -totalstressref 348.867117 -totaltimeref +0.31629 +etotref -211.8247283706008375 +etotperatomref -105.9123641853 +totalforceref 0.000000 +totalstressref 342.186987 +totaltimeref 6.64 diff --git a/tests/integrate/109_PW_CR_fix_ab/result.ref b/tests/integrate/109_PW_CR_fix_ab/result.ref index 9fde0e00c6..ad57800cb6 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 -211.8218194786781226 +etotperatomref -105.9109097393 +totalforceref 0.083326 +totalstressref 352.065828 +totaltimeref 7.31 diff --git a/tests/integrate/109_PW_CR_fix_abc/result.ref b/tests/integrate/109_PW_CR_fix_abc/result.ref index 84a8e0e921..87205ba252 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 -211.8179023754503874 +etotperatomref -105.9089511877 +totalforceref 0.000000 +totalstressref 350.989977 +totaltimeref 4.74 diff --git a/tests/integrate/109_PW_CR_fix_b/result.ref b/tests/integrate/109_PW_CR_fix_b/result.ref index 46474ecddb..c675af22bf 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 -211.8234658682527822 +etotperatomref -105.9117329341 +totalforceref 0.059004 +totalstressref 348.162455 +totaltimeref 12.72 diff --git a/tests/integrate/109_PW_CR_fix_bc/result.ref b/tests/integrate/109_PW_CR_fix_bc/result.ref index b3885d766b..ea3c693105 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 -211.8218194597962736 +etotperatomref -105.9109097299 +totalforceref 0.083428 +totalstressref 352.069309 +totaltimeref 5.93 diff --git a/tests/integrate/109_PW_CR_fix_c/result.ref b/tests/integrate/109_PW_CR_fix_c/result.ref index 101075b45c..e518d577b4 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 -211.8234658446626213 +etotperatomref -105.9117329223 +totalforceref 0.058676 +totalstressref 348.189070 +totaltimeref 8.39 diff --git a/tests/integrate/109_PW_CR_moveatoms/result.ref b/tests/integrate/109_PW_CR_moveatoms/result.ref index b5586a7d34..08d819b4e0 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 -211.8247283706025712 +etotperatomref -105.9123641853 totalforceref 0.000000 -totalstressref 348.869952 -totaltimeref 0.93 +totalstressref 342.186987 +totaltimeref 6.98 diff --git a/tests/integrate/111_PW_S2_elec_add/result.ref b/tests/integrate/111_PW_S2_elec_add/result.ref index 97d733533d..bb93e2d85e 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 -203.7827822144272147 +etotperatomref -101.8913911072 +totalforceref 7.942524 +totalstressref 2589.520828 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +4.11456 +totaltimeref 30.54 diff --git a/tests/integrate/111_PW_S2_elec_minus/result.ref b/tests/integrate/111_PW_S2_elec_minus/result.ref index aace62523c..dd01bf4684 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 -1828.3296270469611500 +etotperatomref -1828.3296270470 totalforceref 0.000000 -totalstressref 19914.866883 +totalstressref 19914.865005 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref +0.25468 +totaltimeref 2.09 diff --git a/tests/integrate/111_PW_elec_add/result.ref b/tests/integrate/111_PW_elec_add/result.ref index b00978f25a..745040de9b 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 -204.0633597008107643 +etotperatomref -102.0316798504 +totalforceref 6.753428 +totalstressref 2329.023825 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +0.23615 +totaltimeref 6.97 diff --git a/tests/integrate/111_PW_elec_minus/result.ref b/tests/integrate/111_PW_elec_minus/result.ref index 8bb91a8efd..04bada4b20 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 -1828.3296385205821935 +etotperatomref -1828.3296385206 totalforceref 0.000000 -totalstressref 19914.868692 +totalstressref 19914.857529 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref +0.14594 +totaltimeref 2.90 diff --git a/tests/integrate/120_PW_KP_MD_NPT/result.ref b/tests/integrate/120_PW_KP_MD_NPT/result.ref index 98ff9fd55f..40b00fce8d 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 -211.8631210788578 +etotperatomref -105.9315605394 +totalforceref 1.536972 +totalstressref 372.372173 +totaltimeref 16.57 diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref index e433978802..c660f51fdb 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 -211.7941514302506 +etotperatomref -105.8970757151 +totalforceref 1.139892 +totalstressref 437.552670 +totaltimeref 10.60 diff --git a/tests/integrate/133_PW_DJ_PK/result.ref b/tests/integrate/133_PW_DJ_PK/result.ref index 69fda1e423..d969c0c9cf 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 -227.6367933377273 +etotperatomref -113.8183966689 +totaltimeref 3.96 diff --git a/tests/integrate/150_PW_15_CR_VDW3/result.ref b/tests/integrate/150_PW_15_CR_VDW3/result.ref index f6a1c8b371..a136ed172c 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 -4009.5594228450818264 +etotperatomref -2004.7797114225 +totalforceref 0.855650 +totalstressref 5110.532262 +totaltimeref 81.53 diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/integrate/170_PW_MD_1O/result.ref index 3dbc283de2..d6fda4fdd8 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 -211.8019662309863 +etotperatomref -105.9009831155 +totalforceref 0.492524 +totalstressref 390.967300 +totaltimeref 32.83 diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref index e561ba9a48..913b719faf 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 -211.8019662597333 +etotperatomref -105.9009831299 +totalforceref 0.493126 +totalstressref 391.031724 +totaltimeref 5.18 diff --git a/tests/integrate/180_PW_SDFT_10S_M/result.ref b/tests/integrate/180_PW_SDFT_10S_M/result.ref index bed71ed1e8..d71b5be177 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 -3951.2630794784226964 +etotperatomref -1975.6315397392 totalforceref 0.000000 -totalstressref 21459.330950 -totaltimeref +0.71314 +totalstressref 21456.684615 +totaltimeref 19.11 diff --git a/tests/integrate/180_PW_SDFT_10S_P/result.ref b/tests/integrate/180_PW_SDFT_10S_P/result.ref index 9081f6159c..b4cf4863eb 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 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