From ba3dcd572816057ae36dec50220db1717907cbb2 Mon Sep 17 00:00:00 2001 From: Erik Lindahl Date: Thu, 22 May 2014 01:07:46 +0200 Subject: [PATCH] Updated reference with fixed potential-shift dispcorr New reference energy files (single and double) that use the proper potential-shift dispersion correction. It also fixes a typo in the reference grompp output. Refs. #1463. Change-Id: If422a4326faede476ccb32be5a9da332e92f2b71 --- complex/nbnxn_pme/reference_d.edr | Bin 1640 -> 1640 bytes complex/nbnxn_pme/reference_s.edr | Bin 1336 -> 1336 bytes complex/nbnxn_rf/reference_d.edr | Bin 1596 -> 1596 bytes complex/nbnxn_rf/reference_s.edr | Bin 1300 -> 1300 bytes .../coulandvdwsequential_coul/reference_d.edr | Bin 30904 -> 30904 bytes .../coulandvdwsequential_coul/reference_s.edr | Bin 18216 -> 18216 bytes freeenergy/coulandvdwsequential_vdw/reference_d.edr | Bin 30904 -> 30904 bytes freeenergy/coulandvdwsequential_vdw/reference_s.edr | Bin 18216 -> 18216 bytes freeenergy/coulandvdwtogether/reference_d.edr | Bin 48604 -> 48604 bytes freeenergy/coulandvdwtogether/reference_s.edr | Bin 28404 -> 28404 bytes freeenergy/expanded/reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- .../reference.warn | 2 +- 26 files changed, 16 insertions(+), 16 deletions(-) rewrite freeenergy/coulandvdwsequential_coul/reference_d.edr (94%) rewrite freeenergy/coulandvdwsequential_coul/reference_s.edr (90%) rewrite freeenergy/coulandvdwsequential_vdw/reference_d.edr (80%) rewrite freeenergy/coulandvdwsequential_vdw/reference_s.edr (79%) rewrite freeenergy/coulandvdwtogether/reference_d.edr (96%) rewrite freeenergy/coulandvdwtogether/reference_s.edr (93%) diff --git a/complex/nbnxn_pme/reference_d.edr b/complex/nbnxn_pme/reference_d.edr index fd7a2c5962cf7aedb1e44d6e5241b12786ae0026..38a19258334480e3ef84f7e2b0d45ef9d7f98bbf 100644 GIT binary patch delta 559 zcwT$K^MYr?H|BbdCqMZn^c=X#bRn){il0M4V!El};r9ow+5X+2I;p~8`@aZ_ju$=$ zF4(0nVvb0K(GEpb*LvnNem~HVKg&~e?d}6k3>zMNyBcA)z~QU%OtE^01vkyQ-(Igf zP?@D-r&f1%|AV{ptS^`_K=_r%9hUS<&Z+!0=|FvI?{EIfhFc&7Hqz@D4uJVheGbz< zNgbRj_2htoy;SDJc^@3|R_|Q&YU2b4=NVg0=9daX_^YcAlvj#I?fCz~A>v)%3a73m zVEF>=4-kIO7Kg$;N7j7pyx}ly=7YxB8c$#jxBtKZ29v+A1lLb-=y{y>#K+X)K(&Nh z5$})P3{Y@j>bysZrRin|W@a;D!p8>bd`;F{abFF(7kIc)#4{e^|S zz<~?ytAD+&76JwnN5K@G7KftBsn08vt>MAsJYmV2iwg|w7WiH`y6?gpho#z`cm3+q zVh)tdkt^C|XLKOXWmZ8-a2bRjZ{#pz{u;fDf`1&^Qw`%I8V$kn$%{`x_*(@X7BFu3 za`RHwfl5_B_Z_m)4jBSMJKsI}>X7QN%zza4lkaaUJ3k$$z9%aCrT#HQ jo_Q{qul!}-uKi!1r%m8k!{Cq_8UJ`&$Xl4pVc`S-PGc19 delta 559 zcwT$K^MYr?H|Bb!hZk5@c^zMNyJ}&#z~QU%OtEN(1vkyQ-(Jr- zP?@D-r&iCn|H0jP*5{8fK=_r*9hUS<&Z+#h=sJvm@tFO@lQW`jfC>Ya;TZ9MPbJY&nr{1Rpee|5-#@=DRDoeX9U5%2m|ICXJ? z5%K|A7GvCVycGuAl1A^EmB^kEzXpY6-U@ z-X9kkpy0sNd5;oH)9nw;h6dA>kIXxsIfpvrOuuzDPHozOYaW${GTszAZ2zg i3x5RjmA~x!zyIs=vgYmbvmag@{X)JM*}r#M`;3cdrGZQsDaFgb?BzkbT$8;9ZK=ZavmyyW?2nhdIuZ&nySKNM6gpbmGqKu9^i~4llWP z?Qr2A|HDfzaJU>5I^kk1Cv>>bI^M-v@rx^i(t*P#d-ggz)YUp`zM0|dkkjYf_i54L edylp_YnJaheD8V20WQAV49;4btsuieP67Z!ii_a@ delta 282 zcwXDVwS#NJUFQ0m;{3-}h~0B;=9+YD<6ke={hxLoYhsuK!p@VgtvkY8bNP_a!3fjI zj>lcuo^CjNT6^-ogC7_UpVn}3Rq5q8tbOs)zS9*9hjo&ly6m4b<6u{{gLA1ty^~D3 zu5+nQ?cqIIT~5cgEOC-4+U0aSb((YU$vrMx1k36UqA8ijYIJaKyYNu z_vj-a7cK87a8B8G=GZ0|W!L>rw;yZr+Ip<NgJ$TyXrG`8LP^ zMmrQ$KFq##LGVCB{wzgg- z*Zv{gCmb?kDkggQ&vh_tdb1(yfDME{A>=^q;hj^z96aC<^Zs()wg1y0@_Lsb{7zAa zj7K||&87!9OubqX?X+>vq$CkGs>?NQE4zmgp&TS@eYg3Jy%2-Nt>-qW8dT zSa9qquWq;+ec+n6n>@4eI)@z$yXLKIaz1duTf98tvMew-3if=SAmvb0vu5qZcPrq* z5%%t0dq|;=-2z|jO@BlFIxPJvSn(U^-QxQ@KmV+^*>xbpEPL&}wqFo|DUTdx@;)qS zJGaE4?aAdCQDt=yc{?r$zfa3yp^(=0(?^yasM*E7Fezh>L;B`ER-0q59TF{L4^^yIJhjZ_x1Huhq>JT H10)0hd+7(U delta 527 zcwXDXvxjHHE#`WqhZk5@c^G&lHPxSQyazz(jT5fl`6>3$9%^ zba0HH?7v*-1(<)Gr_N#NZU4t!_xlcHJk?$J^6xg78^ zf9)T_xxpbbredO(|5*parZ*eH_J=_D6XFik9^N_i%b_NRnD>|SuKm@9$ZIcz@H@2} zG9K+DF!gFlwA04BlMk>Y*EcxyJnl|kBjtCXTB4`WWzk0lC^#^6b{qFSi>?E+ zVZpJdyt?6P^nq(WPu~Wz3uxsARCYJ*je73usFxd$V4uP(ukJ}uIYSyg1_--XU zIKtlDYY&O}W4FLpd(+?PCmfc36|DIEz~?~m{hgnG)(5;ekYSd+_FiugL||ou!%W_X zC2i;4IJ7;vJR>UmJ4D{~5QN{n#9^V3*7nl}st(lbVqch)%ixf{xsTQ6et<)wWsICF zZ!DN^>$Sk4V8g0w?cH$)s$-|J+g8?rrHHB-#LFW1!?wZGzshm8vi7U}{|BDmHngsMg*m?4K)+5X{mk-@JRAD;V@whA3 z#6^c!7;SRmam_fqV%H5KTglfuQ~R-jc|JAndt2HS;uAFV@Z(N_6-aS7p5}(ob15jUjM@-U1sCq8%GKm zfZ)iQJ0?d!u3Gx||FKO`MXm=}pB!t7_<5{}`>^xmr-fiw?XbLI+NY=Ps=w*o;rWc; z4m)1UI6Uu9oy&=03m0>DkHb!`*Idk1zqxWORyq8P$=BI-;Vx&+`)8bOXG=S`Rx=&G dEyCl>rR;V1*6a0$mhnx9aFRco1~MGvEC6n*hARL7 delta 282 zcwU>rHHB-#LFW3K;{3;!shm8vNj%V_A^d_6-aS7p5}(ob15jUjNf2U1sg!8%Hu3 zfZ)iQJEliKu3Gx||FKQ!1+E8JA0KN<{eG-T;-K^7rv+eFZU10l+Rwt_s=p=T@O*x& z!;S|s4$tSD=W-(Zgp0XT?O`YVIu~%N%R6W~nR@Vo=sWWZx^<_ci;HRI*HI;j}9yNhKu` zk|Jv<;y>MKhV=ON`@UY!!)HF{-0pnd?z#8eduEoFcKk%4P#f_7$^81M?&0j_ghGnq zsGfworyKJ7#=TfiFDERomaB{SYLDLZ_~E1WPFP!n@QxGK`S|L7=1%VTeYN-X!y<{U z(BdieO_ z^TE3NIHG>{+wY1Mv#|JU8-&*_*LdCPzhAdpV>^~>Y{znq?O3g`9ji6AWA*oTD1T-4 z`;8GZ`~8~bf4pY(_iL8_(bw`n`da=+U#tJ#R&iUpShC<3MmS_ z$Lrya{J#0u->8_GsWSd}^L29d5c~ZTX}99Nv*M4b|8DhXJHqy)WdE1#{dcQB+p(

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zjLR0c?!$~f3Jy-pi#W`<^R+9RH`@`V@c##=YJNDP6uQmj*0X45u2a*T6DzF`ttxMD zPUK&Eq#)SYrBOZe(26HoE{&?yhj(r=YI-Nt(cN{5swA-a?L&#z6()li3 w^0J4IIh}IyxZ&%RQxEBn0Nnv{&q2kkj)PG~vtjN%_Pe3Nb)VUL7$4*w0KEOcWB>pF diff --git a/freeenergy/expanded/reference.warn b/freeenergy/expanded/reference.warn index 267af792bc..41b53b2b9a 100644 --- a/freeenergy/expanded/reference.warn +++ b/freeenergy/expanded/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 100.00% using a + The switching range should be 5% or less (currently 100.00% using a switching range of 0.000000-1.000000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-06. diff --git a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1/reference.warn index 7709ebe8b7..925d8e6a9c 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3P1/reference.warn index b4ed7c7350..537a212fc9 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3/reference.warn index 14a8cf85ee..56e3a1d60c 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1/reference.warn index f008ba5a52..637238c2ae 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4/reference.warn index abe574a32f..9089a1b78b 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1/reference.warn index bca734a415..d0fe172987 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1/reference.warn index 4f0754850d..e34f20c0c0 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3/reference.warn index bca734a415..d0fe172987 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1/reference.warn index 10a9e4dd23..f9f411c6cc 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4/reference.warn index 88d49a3e0c..a64d5c4b36 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomP1P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomP1P1/reference.warn index 81c2b19f72..808489420f 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomP1P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomP1P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 29.29% using a + The switching range should be 5% or less (currently 29.29% using a switching range of 0.700000-0.990000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3P1/reference.warn index 03a25606e5..495f0c22fc 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3W3/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3W3/reference.warn index 20250336b4..ce154c2385 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3W3/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW3W3/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 100.00% using a + The switching range should be 5% or less (currently 100.00% using a switching range of 0.000000-0.990000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4P1/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4P1/reference.warn index 4860856726..86d513f793 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4P1/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4P1/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 22.22% using a + The switching range should be 5% or less (currently 22.22% using a switching range of 0.700000-0.900000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. diff --git a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4W4/reference.warn b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4W4/reference.warn index 93ec02cf31..63659649d9 100644 --- a/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4W4/reference.warn +++ b/kernel/nb_kernel_ElecEwSw_VdwNone_GeomW4W4/reference.warn @@ -1,5 +1,5 @@ WARNING 1 [file grompp.mdp]: - The switching range for should be 5% or less (currently 100.00% using a + The switching range should be 5% or less (currently 100.00% using a switching range of 0.000000-0.990000) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = 1e-05. -- 2.11.4.GIT