mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
adjust tol for -mno-sse2
svn-origin-rev: 15876
This commit is contained in:
Joost VandeVondele
parent
4eb24990fd
commit
c8a8a61df9
21 changed files with 79 additions and 79 deletions
|
|
@ -9,17 +9,17 @@ h2-1.inp 1 1.0E-14
|
|||
h2-2.inp 1 1.0E-14 -0.70875565358819
|
||||
h2-3.inp 1 1.0E-14 -0.70875565358819
|
||||
h2-4.inp 1 3e-14 -0.71042952969308004
|
||||
h2o-32_1.inp 1 1.0E-14 -131.08636569540289
|
||||
h2o-32_2.inp 1 1.0E-14 -131.07999322329658
|
||||
h2o-32_3.inp 1 1.0E-14 -131.07520539767836
|
||||
h2o-32_4.inp 1 1.0E-14 -131.07520539722631
|
||||
h2o-32_1.inp 1 6e-13 -131.08636569540289
|
||||
h2o-32_2.inp 1 4e-13 -131.07999322329658
|
||||
h2o-32_3.inp 1 4e-14 -131.07520539767836
|
||||
h2o-32_4.inp 1 5e-14 -131.07520539722631
|
||||
MoS.inp 1 1.0E-14 -2.99616182900092
|
||||
n2.inp 1 1.0E-14 -4.86560729572791
|
||||
s2.inp 1 1.0E-14 -4.83731808711857
|
||||
# atomic properties
|
||||
ch2o_atprop.inp 1 1.0E-14 -5.81281420275335
|
||||
MoS_atprop.inp 1 1.0E-14 -2.99616182900092
|
||||
h2o-32_atprop.inp 1 1.0E-14 -131.08636569540289
|
||||
h2o-32_atprop.inp 1 6e-13 -131.08636569540289
|
||||
#
|
||||
co2_1.inp 1 1.0E-14 -8.55586246566686
|
||||
co2_2.inp 1 1.0E-14 -8.55586246566686
|
||||
|
|
|
|||
|
|
@ -13,11 +13,11 @@ ch2o.inp 1 1.0E-14
|
|||
ch2o-r.inp 1 1.0E-14 -5.75087391754637
|
||||
ch2o-p.inp 1 1.0E-14 -5.75087391754637
|
||||
co.inp 1 1.0E-14 -5.04980895105760
|
||||
h2o-1.inp 1 1.0E-14 -130.55615201450678
|
||||
h2o-2.inp 1 1.0E-14 -130.54584722120117
|
||||
h2o-3.inp 1 1.0E-14 -130.53037829229433
|
||||
h2o-4.inp 1 1.0E-14 -130.55615287555833
|
||||
h2o.inp 1 1.0E-14 -130.41283728026696
|
||||
h2o-1.inp 1 1e-09 -130.55615201450678
|
||||
h2o-2.inp 1 3e-09 -130.54584722120117
|
||||
h2o-3.inp 1 1e-08 -130.53037829229433
|
||||
h2o-4.inp 1 1e-09 -130.55615287555833
|
||||
h2o.inp 1 4e-09 -130.41283728026696
|
||||
h2o_hb_corr.inp 1 1.0E-14 -12.21999177950558
|
||||
ch2o-ot1.inp 1 2e-14 -5.7581776065727297
|
||||
ch2o-ot2.inp 1 1.0E-14 -5.60300975790435
|
||||
|
|
@ -25,15 +25,15 @@ ch2o-ot3.inp 1 1.0E-14
|
|||
ch2o-ot4.inp 1 1.0E-14 -5.71482283252281
|
||||
ch2o-ot6.inp 1 1.0E-14 -5.72519022607777
|
||||
# bug fix for neighborlists
|
||||
h2o-5.inp 1 1.0E-14 -130.55615201450678
|
||||
h2o-5.inp 1 1e-09 -130.55615201450678
|
||||
# first check for LSD
|
||||
test-lsd.inp 1 4e-14 -5.75878702495205
|
||||
# atomic properties
|
||||
fa_atprop.inp 1 1.0E-14 -5.75463073188988
|
||||
fa2_atprop.inp 1 1.0E-14 -5.75087391754637
|
||||
h2o_atprop.inp 1 1.0E-14 -130.55524725908725
|
||||
h2o_atprop.inp 1 3e-09 -130.55524725908725
|
||||
# MD properties
|
||||
h2o_md.inp 1 1.0E-14 -130.43412437998944
|
||||
h2o_md.inp 1 5e-09 -130.43412437998944
|
||||
# Ehrenfest and RTP
|
||||
h2o_emd.inp 1 1.0E-14 -4.0652275957
|
||||
h2o_rtp.inp 1 1.0E-14 -4.0655286107
|
||||
|
|
@ -42,17 +42,17 @@ c2h2_emd_mix.inp 1 5e-11
|
|||
h2o_hb_corr_1.inp 1 1.0E-14 -12.21999177950558
|
||||
h2o_hb_corr_2.inp 1 1.0E-14 -12.22941399481958
|
||||
# Dispersion
|
||||
h2o_disp1.inp 1 1.0E-14 -130.41283728026696
|
||||
h2o_disp2.inp 1 1.0E-14 -130.75741209724970
|
||||
h2o_disp3.inp 1 1.0E-14 -130.76472793745498
|
||||
h2o_disp1.inp 1 4e-09 -130.41283728026696
|
||||
h2o_disp2.inp 1 4e-09 -130.75741209724970
|
||||
h2o_disp3.inp 1 3e-09 -130.76472793745498
|
||||
# DFTB3
|
||||
h2o-6.inp 1 1.0E-14 -131.25213795632621
|
||||
h2o-7.inp 1 1.0E-14 -131.26425805025826
|
||||
h2o-6.inp 1 4e-09 -131.25213795632621
|
||||
h2o-7.inp 1 1e-08 -131.26425805025826
|
||||
# Properties stress
|
||||
h2o-atprop1.inp 1 1.0E-14 -130.77689031535715
|
||||
h2o-atprop2.inp 1 1.0E-14 -131.67997131801212
|
||||
h2o-atprop3.inp 1 1.0E-14 -131.33363546896408
|
||||
h2o-atprop1.inp 1 4e-09 -130.77689031535715
|
||||
h2o-atprop2.inp 1 8e-09 -131.67997131801212
|
||||
h2o-atprop3.inp 1 8e-09 -131.33363546896408
|
||||
#
|
||||
c_kp1.inp 1 1.0E-14 -13.76936383448730
|
||||
c_kp2.inp 1 1.0E-14 -13.76818484135228
|
||||
c_kp2.inp 1 7e-14 -13.76818484135228
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@ multipole_ch_dip.dbg_f_rec.inp 11 2e-13 -
|
|||
multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946
|
||||
multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030
|
||||
multipole_ch_qu.dbg_f_real.inp 11 1.0E-14 -1.023163702783028
|
||||
multipole_ch_qu.dbg_f_rec.inp 11 6e-13 -1.084720514104845
|
||||
multipole_ch_qu.dbg_f_rec.inp 11 2e-12 -1.084720514104845
|
||||
multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368
|
||||
multipole_charge.dbg_f_real.inp 11 8e-14 -0.44554830102055099
|
||||
multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@ multipole_dipole.dbg_f_real.inp 11 1.0E-14
|
|||
multipole_dipole.dbg_f_rec.inp 11 6e-13 -0.38754686934573401
|
||||
multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285
|
||||
multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121
|
||||
multipole_quadrupole.dbg_f_rec.inp 11 6e-13 -1.0264752856214729
|
||||
multipole_quadrupole.dbg_f_rec.inp 11 1e-12 -1.0264752856214729
|
||||
#
|
||||
deca_ala_avg2.inp 2 1.0E-14 -1.04640393141
|
||||
deca_ala_noavg.inp 2 1.0E-14 -1.0361509045299999
|
||||
|
|
@ -15,7 +15,7 @@ multipole_ch_dip.dbg_st.inp 42 1.0E-14
|
|||
multipole_ch_dip_qu.dbg_st.inp 42 6e-03 3.6300000000000001e-08
|
||||
multipole_ch_qu.dbg_st.inp 42 4e-03 5.1399999999999997e-08
|
||||
multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017
|
||||
multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326
|
||||
multipole_dip_qu.dbg_st.inp 42 6e-03 0.0000000326
|
||||
multipole_dipole.dbg_st.inp 42 1.0E+00 0.0000000107
|
||||
multipole_quadrupole.dbg_st.inp 42 7e-03 5.7900000000000002e-08
|
||||
# charge array
|
||||
|
|
|
|||
|
|
@ -21,7 +21,7 @@ H2O-32_SPME_fixed.inp 2 1.0E-14 -
|
|||
H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00
|
||||
nacl_wat.inp 2 1.0E-14 -0.911029622425E+01
|
||||
#Stress Tensor automatic debug
|
||||
H2O-ST_debug.inp 42 2e-03 1.9802000000000001e-06
|
||||
H2O-ST_debug.inp 42 4e-03 1.9802000000000001e-06
|
||||
#new colvars (position diagonal and cross term)
|
||||
H2O-32_SPME_fixed_clv.inp 2 5e-12 -8.0220274432699995e-05
|
||||
H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02
|
||||
|
|
|
|||
|
|
@ -9,8 +9,8 @@ nh3-meta-2.inp 2 1.0E-14
|
|||
ethene_colv0.inp 2 8e-10 0.0064638931085700003
|
||||
ethene_colv1.inp 2 8e-10 0.0064656266809200004
|
||||
ethene_colv1_npt.inp 2 4e-09 0.00171895688846
|
||||
ethene_colv2.inp 2 5e-11 0.017674386846599999
|
||||
ethene_colv2_npt.inp 2 3e-10 0.0039278397253399997
|
||||
ethene_colv2.inp 2 2e-10 0.017674386846599999
|
||||
ethene_colv2_npt.inp 2 1e-09 0.0039278397253399997
|
||||
#
|
||||
# test restraints here
|
||||
# flexible partitioning
|
||||
|
|
@ -45,7 +45,7 @@ H2O-2-multi-pw.inp 2 1.0E-14 -
|
|||
# AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree
|
||||
# see the h2o2_amber.inp for comments
|
||||
h2o2_amber.inp 2 1.0E-14 0.379102174525E-01
|
||||
gly_amber.inp 2 3e-12 -0.734794690516E-02
|
||||
gly_amber.inp 2 1e-11 -0.734794690516E-02
|
||||
mol_amber.inp 2 1.0E-14 -0.785339124023E-02
|
||||
#RESPA_TEST
|
||||
acn_respa.inp 2 1.0E-14 -0.161228239673E+00
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ Si_tersoff_3.inp 2 1.0E-14 -
|
|||
C_tersoff.inp 2 1.0E-14 -0.971545611681E+02
|
||||
# New grouping colvar
|
||||
ethene_colv1_g.inp 2 8e-10 0.0064656266809200004
|
||||
ethene_colv2_g.inp 2 5e-11 0.017674386846599999
|
||||
ethene_colv2_g.inp 2 2e-10 0.017674386846599999
|
||||
nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00
|
||||
water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01
|
||||
water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03
|
||||
|
|
|
|||
|
|
@ -50,7 +50,7 @@ ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14
|
|||
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694
|
||||
ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0E-14 -0.001426754616104
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1e-12 -0.001426754616104
|
||||
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000
|
||||
ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
NEB-MIXED.inp 10 2e-14 -25.757218922609201
|
||||
NEB-MIXED.inp 10 8e-14 -25.757218922609201
|
||||
2gly_IT-NEB-CV.inp 10 1e-9 -1.7874528752835901
|
||||
2gly_IT-NEB-CV-res.inp 10 2e-09 -1.79824935465504
|
||||
UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11 -462.84379294835571
|
||||
|
|
|
|||
|
|
@ -2,5 +2,5 @@ almo-fullx.inp 11 1e-11 -1
|
|||
almo-no-deloc.inp 11 9e-12 -137.557304851561014
|
||||
FH-chain.inp 11 3e-10 -98.108319997143496
|
||||
ion-pair.inp 11 1e-13 -115.006279152672761
|
||||
LiF.inp 11 3e-13 -127.53931597060651
|
||||
LiF.inp 11 3e-12 -127.53931597060651
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -1,13 +1,13 @@
|
|||
H2-big-1.inp 11 2e-13 -27.808422055041142
|
||||
H2-big-2.inp 11 1e-13 -27.808422055528268
|
||||
H2-big-3.inp 11 2e-13 -27.808586398678841
|
||||
H2-big-4.inp 11 6e-14 -27.809113704800708
|
||||
H2-big-3.inp 11 7e-13 -27.808586398678841
|
||||
H2-big-4.inp 11 6e-13 -27.809113704800708
|
||||
H2-big-5.inp 11 2e-13 -18.233645147453636
|
||||
H2-big-6.inp 11 2e-13 -18.233645147453636
|
||||
H2-big-7.inp 11 2e-13 -27.808422055041142
|
||||
H2-big-8.inp 11 2e-13 -27.808422055041142
|
||||
H2-big-9.inp 11 2e-13 -27.808395635731472
|
||||
H2-big-10.inp 11 1e-07 -27.86156878152865
|
||||
H2-big-9.inp 11 2e-12 -27.808395635731472
|
||||
H2-big-10.inp 11 2e-07 -27.86156878152865
|
||||
H2-big-11.inp 11 3e-06 -27.861528192732166
|
||||
H2-big-12.inp 11 2e-13 -27.808422055041142
|
||||
H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079
|
||||
|
|
|
|||
|
|
@ -6,10 +6,10 @@
|
|||
# Martyna-Tuckerman 3D
|
||||
H+.inp 1 3e-11 0.018426233707780001
|
||||
H+.TI.inp 1 3e-11 0.018426233707780001
|
||||
He2H-.inp 1 1e-08 -0.64219584186817003
|
||||
He2H-.inp 1 3e-08 -0.64219584186817003
|
||||
# Bloechl decoupling technique
|
||||
H+-bloechl.inp 1 6e-11 0.018423285333850001
|
||||
He2H-bloechl-md.inp 1 2e-11 -0.53855807719486004
|
||||
He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004
|
||||
He2H-bloechl.inp 1 8e-12 -0.33998448719952001
|
||||
H2O-bloechl.inp 1 1e-13 -17.15579833538235
|
||||
H2O-bloechl-Spl.inp 1 2e-14 -17.155785426599749
|
||||
|
|
@ -17,7 +17,7 @@ H2O-bloechl-restraint.inp 1 3e-12
|
|||
# S**2
|
||||
CN.inp 4 1.0E-14 0.751382
|
||||
# testing of distributed rs grids
|
||||
rsgrid-dist-1.inp 1 4e-14 -1.71460240489808
|
||||
rsgrid-dist-1.inp 1 3e-11 -1.71460240489808
|
||||
#BSSE
|
||||
2H2O_bsse.inp 5 1.0E-14 -0.000221
|
||||
2H2O_bsse_r.inp 5 1.0E-14 -0.000221
|
||||
|
|
@ -42,12 +42,12 @@ N-ROKS.inp 1 2e-13
|
|||
O2-ROKS.inp 1 1.0E-14 -31.86289250210089
|
||||
# Onsager Model
|
||||
H+solv1.inp 1 3e-12 -0.10460403923644
|
||||
H2O-solv.inp 1 1e-13 -14.76967241568809
|
||||
H2O-solv2.inp 1 1e-13 -14.76967241568809
|
||||
H2O-solv.inp 1 3e-13 -14.76967241568809
|
||||
H2O-solv2.inp 1 3e-13 -14.76967241568809
|
||||
#XC_FUN NONE
|
||||
H2O-xc_none.inp 1 5e-14 -13.34544335665420
|
||||
# ghost atom dynamics
|
||||
dynamics.inp 1 3e-11 -15.53409412609153
|
||||
dynamics.inp 1 8e-09 -15.53409412609153
|
||||
# RESP charges
|
||||
CH3OH.inp 0
|
||||
# distributed non-ortho grids
|
||||
|
|
|
|||
|
|
@ -23,7 +23,7 @@ H2O-debug-4.inp 1 4e-14
|
|||
# new colvar
|
||||
C2H4-meta.inp 1 7e-14 -14.34735860769307
|
||||
# improved atomic_kind
|
||||
test-pdb.inp 1 4e-14 -115.77996962493103
|
||||
test-pdb.inp 1 3e-13 -115.77996962493103
|
||||
# Spin density DDAP charges
|
||||
H2O+SC.inp 0
|
||||
# spin restraint
|
||||
|
|
@ -39,7 +39,7 @@ H2O_wavelet_free.inp 1 1e-13 -
|
|||
H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778
|
||||
H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258
|
||||
#function to compute splined values - distributed grids
|
||||
NO2-EFG-1.inp 19 5e-12 0.28952078662756131
|
||||
NO2-EFG-1.inp 19 7e-09 0.28952078662756131
|
||||
H2O-8.inp 1 2e-13 -16.99998000521669
|
||||
H2O-9.inp 1 2e-13 -17.161512889864429
|
||||
# a system with a very small (1x1) KS matrix
|
||||
|
|
@ -61,10 +61,10 @@ h2o-diag.inp 1 6e-14 -
|
|||
h2o-diag-sub.inp 1 6e-14 -17.10796281400148
|
||||
h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079
|
||||
#external electrostatic field
|
||||
H2O-extpot.inp 11 4e-14 -17.140002715561561
|
||||
H2O-extpot.inp 11 2e-12 -17.140002715561561
|
||||
H-extpot.inp 11 1e-12 0.367583149161544
|
||||
H2O-analytic_vee.inp 11 4e-14 -17.165089831978857
|
||||
H2O-read_cube.inp 11 4e-14 -17.165069594465521
|
||||
H2O-analytic_vee.inp 11 3e-12 -17.165089831978857
|
||||
H2O-read_cube.inp 11 3e-12 -17.165069594465521
|
||||
# welltempered metadynamics
|
||||
2H2O_meta_welltemp.inp 1 2e-14 -34.163021551576243
|
||||
ND3_meta_welltemp.inp 1 1.0E-14 -11.80921591726063
|
||||
|
|
|
|||
|
|
@ -4,9 +4,9 @@
|
|||
H2_MD.inp 11 7e-07 -3.154884771619098
|
||||
H2_MD-2.inp 11 7e-07 -3.1548873963582911
|
||||
H2_MD-3.inp 11 7e-07 -2.1282196550651968
|
||||
H2-libxc.inp 11 5e-14 -3.0639455259826192
|
||||
H2-libxc-ot.inp 11 4e-14 -3.0639455258035309
|
||||
H2-libxc-diag.inp 11 5e-14 -3.0639455259860058
|
||||
H2-libxc.inp 11 4e-07 -3.0639455259826192
|
||||
H2-libxc-ot.inp 11 4e-07 -3.0639455258035309
|
||||
H2-libxc-diag.inp 11 4e-07 -3.0639455259860058
|
||||
geo-phase-1.inp 11 5e-07 -2.229647716115335
|
||||
geo-phase-2.inp 0
|
||||
H2_KG-1.inp 11 7e-07 -3.0857150864890102
|
||||
|
|
|
|||
|
|
@ -7,6 +7,6 @@ c_1.inp 1 1.0E-14 -
|
|||
c_2.inp 1 1.0E-14 -45.679967422369202
|
||||
c_3.inp 1 2e-14 -45.665857130851158
|
||||
c_4.inp 1 3e-14 -45.66762355620304
|
||||
c_gapw.inp 1 1.0E-14 -302.06068361500655
|
||||
c_gapw.inp 1 2e-14 -302.06068361500655
|
||||
c_gapwxc.inp 1 1.0E-14 -45.665697201182937
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
# LRIGPW
|
||||
H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898
|
||||
H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943
|
||||
H2_tz2p_lri_ot.inp 1 9e-12 -1.10263848158573
|
||||
H2_tz2p_lri_ot.inp 1 2e-11 -1.10263848158573
|
||||
O2_opt_lribas.inp 46 1.0E-14 0.0001055025
|
||||
O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670
|
||||
O2_debug_ints.inp 0
|
||||
|
|
|
|||
|
|
@ -3,24 +3,24 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
extrap-1.inp 1 3e-14 -34.297439482884457
|
||||
extrap-2.inp 1 3e-14 -34.29743973262724
|
||||
extrap-3.inp 1 1.0E-14 -34.29743973259221
|
||||
extrap-1.inp 1 7e-08 -34.297439482884457
|
||||
extrap-2.inp 1 7e-08 -34.29743973262724
|
||||
extrap-3.inp 1 7e-08 -34.29743973259221
|
||||
extrap-4.inp 1 4e-06 -23.968203720587439
|
||||
extrap-5.inp 1 1.0E-14 -34.29743973259221
|
||||
extrap-6.inp 1 3e-14 -34.29743996643133
|
||||
extrap-7.inp 1 4e-14 -24.76644638274723
|
||||
extrap-8.inp 1 1.0E-14 -34.29743818524954
|
||||
extrap-9.inp 1 1.0E-14 -34.297439690709957
|
||||
extrap-10.inp 1 1.0E-14 -34.29743973259221
|
||||
extrap-1-far.inp 1 1.0E-14 -34.037891375210037
|
||||
extrap-2-far.inp 1 2e-14 -34.037891355615457
|
||||
extrap-3-far.inp 1 3e-14 -34.03789135566709
|
||||
extrap-4-far.inp 1 3e-12 -34.037891355665508
|
||||
extrap-5-far.inp 1 3e-14 -34.03789135566709
|
||||
extrap-6-far.inp 1 8e-14 -34.03789123925006
|
||||
extrap-7-far.inp 1 1.0E-14 -34.037891330267698
|
||||
extrap-8-far.inp 1 1.0E-14 -34.037891355666268
|
||||
extrap-9-far.inp 1 2e-14 -34.037891566935699
|
||||
extrap-10-far.inp 1 3e-14 -34.03789135566709
|
||||
extrap-5.inp 1 7e-08 -34.29743973259221
|
||||
extrap-6.inp 1 7e-08 -34.29743996643133
|
||||
extrap-7.inp 1 6e-07 -24.76644638274723
|
||||
extrap-8.inp 1 7e-08 -34.29743818524954
|
||||
extrap-9.inp 1 7e-08 -34.297439690709957
|
||||
extrap-10.inp 1 7e-08 -34.29743973259221
|
||||
extrap-1-far.inp 1 4e-07 -34.037891375210037
|
||||
extrap-2-far.inp 1 4e-07 -34.037891355615457
|
||||
extrap-3-far.inp 1 4e-07 -34.03789135566709
|
||||
extrap-4-far.inp 1 4e-07 -34.037891355665508
|
||||
extrap-5-far.inp 1 4e-07 -34.03789135566709
|
||||
extrap-6-far.inp 1 4e-07 -34.03789123925006
|
||||
extrap-7-far.inp 1 4e-07 -34.037891330267698
|
||||
extrap-8-far.inp 1 4e-07 -34.037891355666268
|
||||
extrap-9-far.inp 1 4e-07 -34.037891566935699
|
||||
extrap-10-far.inp 1 4e-07 -34.03789135566709
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -3,8 +3,8 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
langevin_regions-1.inp 1 4e-14 -34.28350376127468
|
||||
langevin_regions-2.inp 1 4e-14 -34.296779972654349
|
||||
langevin_regions-3.inp 1 4e-14 -34.28350376127468
|
||||
langevin_regions-4.inp 1 3e-14 -34.287272756211649
|
||||
langevin_regions-1.inp 1 4e-09 -34.28350376127468
|
||||
langevin_regions-2.inp 1 9e-09 -34.296779972654349
|
||||
langevin_regions-3.inp 1 4e-09 -34.28350376127468
|
||||
langevin_regions-4.inp 1 9e-09 -34.287272756211649
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -11,7 +11,7 @@ he-gapw-no-soft-1.inp 14 1.0E-14
|
|||
c2h2_list-1.inp 14 7e-04 287.94999999999999
|
||||
no_list-1.inp 14 1e-01 1057.3900000000001
|
||||
h2o-no2-selected-states-1.inp 14 2e-03 459.28100000000001
|
||||
h2o-no2-selected-states-2.inp 14 2e-03 312.52100000000002
|
||||
h2o-no2-selected-states-2.inp 14 2e-01 312.52100000000002
|
||||
w2_3-selected-states-1.inp 14 9e-04 364.09399999999999
|
||||
w2_3-selected-states-2.inp 14 2e-02 0.169809E+04
|
||||
ch4-gapw-restart-1.inp 14 2e-03 0.332896E+03
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ H2-emd_restart.inp 2 1.0E-14 -
|
|||
H2-emd_restart-1.inp 2 1.0E-14 -0.902241027707E+00
|
||||
H2-rtp_restart.inp 1 1.0E-14 -0.9022396835
|
||||
H2-rtp_restart-1.inp 1 1.0E-14 -0.9022396836
|
||||
H2-rtp-efield.inp 1 1.0E-14 -0.8296879654
|
||||
H2-rtp-efield.inp 1 2e-10 -0.8296879654
|
||||
H2-emd-efield.inp 2 4e-11 -0.894866854822E+00
|
||||
H2-rtp_ETRS_ARNOLDI.inp 1 1.0E-14 -0.9022396835
|
||||
H2-emd_ETRS_ARNOLDI.inp 1 1e-10 -17.085427015
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@ H2_check.inp 11 1.0E-14
|
|||
O2.inp 11 1.0E-14 -23.350344185743410
|
||||
H2O-3.inp 11 3e-14 -23.374149178307782
|
||||
N3-rp_colvar.inp 11 2e-08 -270.21563443117373
|
||||
Periclase.inp 11 2e-13 -44.998481897026977
|
||||
Periclase.inp 11 6e-06 -44.998481897026977
|
||||
# dumped KDSO
|
||||
H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433
|
||||
LM-KSDO.inp 3 4e-14 -5270.2816931625184
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue