gromacs-bash-2016.3-7.13>t  DH`pY`*$/=„GP&84nuDzh8}dv&7mȰg0:.!V1~PZT.P+ ,R;\z_{pY۹am`8 4[Qe( m0y}>֫0m Ra?$q["L1ߵ#F#Dl}:T]CPq\J a@" GH++4Cɿ2*1n0416cac48e7df87bc8baf877e48e4ff48ef83fffa%Y`*$/=„ .Xca O8^>H$О_xe.\#Hx ޹f m_jINv<_Ƭbr;}(Nb`2ط ˊ\SjRp(˄O1h9*qm_0*W丠 Wl/&|%pJ#|7ĕ?rec_ѬDuei\ͼfA{cxZ5|lB)JTtvZʑ-B`Oy {&_$~$H;.>98?8d  7 06@D F H L m pty~Z(89:6F6G6H6I7X7Y7 \7$]7(^70b7Hc7d8/e84f89l8;u8Pv8Tw8xx8|z8Cgromacs-bash2016.37.13Bash completion for GromacsGROMACS is a versatile and extremely well optimized package to perform molecular dynamics computer simulations and subsequent trajectory analysis. It is developed for biomolecules like proteins, but the extremely high performance means it is used also in several other field like polymer chemistry and solid state physics. This package contains bash completion support for gromacs.Y`(Blamb70openSUSE Leap 42.3openSUSEGPL-2.0+http://bugs.opensuse.orgProductivity/Otherhttp://www.gromacs.orglinuxnoarchɁY`%Wbc11bd58a1b2d475735014935058391brootrootgromacs-2016.3-7.13.src.rpmconfig(gromacs-bash)gromacs-bash   bash-completionconfig(gromacs-bash)gromacsrpmlib(CompressedFileNames)rpmlib(PayloadFilesHavePrefix)rpmlib(PayloadIsLzma)2016.3-7.132016.3-7.133.0.4-14.0-14.4.6-14.11.2Y]X@XW@VCT5'@T @R@RmQ5@QỌ@NyM@Lډ@L@K@J<@junghans@votca.orgjunghans@votca.orgjunghans@votca.orgjunghans@votca.orgjunghans@votca.orgjunghans@votca.orgjunghans@votca.orgjunghans@votca.orgjunghans@votca.orgkkaempf@suse.comkkaempf@suse.comtoddrme2178@gmail.comkkaempf@suse.comkkaempf@novell.comkkaempf@novell.comkkaempf@novell.comcristian.rodriguez@opensuse.orgcoolo@novell.com- __builddir is not overwritable on SLE-12, so use subdirs - disable test on s390x (too slow)- version bump to 2016.3 details here: http://manual.gromacs.org/documentation/2016.1/ReleaseNotes/index.html - Highlights: - Made distance restraints work with threads and DD - Fixed Ewald surface+3DC corrections - Fixed opening of wall table files - Fixed bug in gmx insert-molecules. - Made virial reproducible - Updated to support FFTW 3.3.5 - Permitted automatic load balancing to disable itself when it makes the run slower - Improved the accuracy of timing for dynamic load balancing with GPUs - Corrected kernel launch bounds for Tesla P100 GPUs - Improved logic handling if/when the run is terminated for SETTLE warnings - Fixed bug in gmx wham for reading pullx files. - Fixed ouput bug in gmx wham - Fixed deadlock with thread-MPI - Made error reporting in grompp more user friendly - Fixed SIMD suggestion for VMX - Fixed script xplor2gmx.pl to work with GMXDATA - Fixed default nice level in mdrun-only build - Fixed math-test false positive - Improved documentation - OpenCL error string are now written, instead of cryptic error codes - Fixed build with GMX_USE_TNG=off - Removed variable-precision .gro writing - Fixed BG/Q platform files and install guide - Reduced the memory required for free-energy simulations- version bump to 2016.1 details here: http://manual.gromacs.org/documentation/2016/ReleaseNotes/index.html - Highlights: - Made distance restraints work with threads and DD - Fixed Ewald surface+3DC corrections - Fixed opening of wall table files - Fixed bug in gmx insert-molecules. - Made virial reproducible - Permitted automatic load balancing to disable itself when it makes the run slower - Improved the accuracy of timing for dynamic load balancing with GPUs - Corrected kernel launch bounds for Tesla P100 GPUs - Improved logic handling if/when the run is terminated for SETTLE warnings - Fixed bug in gmx wham for reading pullx files. - Fixed ouput bug in gmx wham - Fixed deadlock with thread-MPI - Made error reporting in grompp more user friendly - Fixed SIMD suggestion for VMX - Fixed script xplor2gmx.pl to work with GMXDATA - Fixed default nice level in mdrun-only build - Fixed math-test false positive - Improved documentation - Fixed build with GMX_USE_TNG=off - Removed variable-precision .gro writing - Reduced the memory required for free-energy simulations- version bump to 2016 details here: http://manual.gromacs.org/documentation/2016/ReleaseNotes/index.html - Highlights: - As always, we’ve got several useful performance improvements, with or without GPUs. CPU-side SIMD and threading enhancements will make GPU-accelerated simulations faster even if we’d left the GPU code alone! Thanks to these and additional GPU kernel improvements, in GPU-accelerated runs expect around 15% improvement in throughput. (And not just for plain vanilla MD, either... the pull code now supports OpenMP threading throughout, and multi-simulations have less coupling between simulations.) - We have a new C++11 portability layer permitting us to accelerate in SIMD on the CPU lots of minor routines. These will also often improve runs that use accelerators or many nodes through better load balancing. POWER8, ARM64, AVX512 (KNL), and more are fully SIMD accelerated now because they are supported in the new portability layer! - We made further SIMD acceleration of bonded interactions which reduces their calculation time by about a factor of 2. This improves load balance at high parallelization by a factor of 2, and shows significantly better scaling. - Similarly, SIMD acceleration of SETTLE reduces the time for constraints by a factor of 3 to 5 - which has a strong effect for GPU runs. - OpenCL GPU support is now available with all combinations of MPI, thread-MPI and GPU sharing (ie. the same as CUDA). Kernel performance has improved by up to 60%. AMD GPUs benefit the most, OpenCL on NVIDIA is generally still slow. - Tools in the new analysis framework can handle trajectories that are subsets of the simulation system. - New pull coordinate geometries angle-axis, dihedral, and normal angle. - Checkpoint restarts work only in the cases where the implementation can always do what the user wants. - The version numbering has changed to be the year of the release, plus (in future) a patch number. GROMACS 2016 will be the initial release from this branch, then GROMACS 2016.1 will have the set of bugs that have been fixed in GROMACS 2016, etc.- version bump to 5.1 details here: http://manual.gromacs.org/documentation/5.1/ReleaseNotes/index.html - html documentation is gone - devel package now includes cmake macros and config files- version bump to 5.0.2 - Details: http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_5.0.x- version bump to 5.0.1 - Details: http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_5.0.x- added %check- version bumped to 4.6.5 - fix GMX_CPU_ACCELERATION to SSE2 for older i386 machines - added openmpi package - split doc, bash-completion into separate packages- Update to 4.6.1 Bugfix release - increased shared object major version to 8, #1147 - updates to HTML manual, install guide, PDF manual, shell completions copious minor bug fixes - various build system upgrades and fixes #1143 - new and enhanced error messages - fixes for AdResS bugs (neighbour list construction, flop accounting, multiple tf tables) - fixed PME timing counter issues #1125 - fixed PME load balance reporting - fixed forcerec to work with tools like genion and g_disre #1136 - various GPU performance enhancements - fixed sd integrator with OpenMP threading #1138 - various minor fixes for interacting with CUDA for GPUs - fixes for g_tune_pme to cope with new mdrun behaviour and changed command-line options (for both g_tune_pme and mdrun) - more checks for system support for setting thread affinities - removed inter-flag dependency in g_order - fixed issues with free-energy pertubation soft-core and cut-offs #1146 - fixed issues with md-vv + nose-hoover + (nstcalcenergy > nsttcouple) [#1129] - incorporated new changes from release 4.5.x branch - prevented building with icc 11.1 and SSE4.1 because of known problems [#1126] - adding warning about not building with icc version < 12 #1126 - fixed bug sorting atoms with GPUs introduced since 4.6 #1153 - fixed issues with automated download of regression tests #1150 - fixed bug with DD cut-off check and PME dynamic load balancing #1169- Update to 4.6 New features - New Verlet non-bonded scheme which, by default, uses exact cut-off's and a buffered pair-list. - Multi-level hybrid parallelization (MPI + OpenMP + CUDA): full OpenMP multithreading with the Verlet scheme; - OpenMP mulitthreading for PME-only nodes with the group scheme; native GPU acceleration using CUDA (supporte NVIDIA hardware). - New x86 SIMD non-bonded kernels for the usual cut-off scheme, called group scheme and the new verlet scheme, use x86 SIMD intrinsics (no more assembly code): SSE2 SSE4.1 AVX-128-FMA (for AMD Bulldozer/Piledriver) AVX-256 (for Intel Sandy/Ivy Bridge) - Automated OpenMP thread count choice to use all available cores. - Automated CPU affinity setting: locking processes or threads to cores. - Automated PP-PME (task) load-balancing: balancing non-bonded force and PME mesh workload when the two are executed on different compute-resources (i.e CPU and GPU or different CPUs). This enables GPU-CPU and PP-PME process load balancing by shifting work from the mesh to the non-bonded calculation. - PPPM/P3M with analytical derivative at the same cost and with the same features as PME. - New, advanced free energy sampling techniques. - AdResS adaptive resolution simulation support. - Enforced rotation ("rotational pulling") - Build configuration now uses CMake, configure+autoconf/make no longer supported. (The CMake build system features with a lot of automation and cleverness under the hood and we know that the it might not always prove to be as rock-solid as the old one. However, far more advanced and complex, so bear with us while we iron out issues that come up along the way.) - g_hbond now utilizes OpenMP. Plus plenty of bug fixes.- Clean up spec file- Clean up spec file - Update to 4.5.5 - Improved pdb2gmx -chainsep option and reintroduced the -merge option. - Fixed mdrun file appending truncating files to 0 bytes when continuation runs stopped before writing new output. - Fixed COM pulling with multiple constraints checking the convergence of one constraint instead of all. - Fixed some dihedrals in sugars in Gromos53a5/6 working on the wrong atoms. - AmberGS force field is now based on Amber94 instead of Amber96. - Moved hydrogens in Charmm27 protein termini to separate charge groups and added ACE and CT3 residue types. - Many small fixes which avoid termination with fatal errors or crashes in mdrun and tools. - Many small updates to the manual pages of programs.- Update to 4.5.4 - Fixed pdb2gmx picking up force field from local instead of library directory - Made pdb2gmx vsite generation work again for certain His namings. - Fixed incorrect virial and pressure averages with certain nst... values (instantaneous values correct) - Fixed incorrect cosine viscosity output - New -multidir alternative for mdrun -multi option - Several minor fixes in analysis tools - Several updates to the program documentation- Update to 4.5.3 - Double precision energy file reading - CHARMM and GB issues - Support for Altivec (PowerPC) with CMake - Running binaries within the CMake build tree is now possible - Various other fixes- Update to 4.5.1 - fix bnc#642828 (CVE-2010-4001: Insecure use of LD_LIBRARY_PATH) See http://www.gromacs.org/About_Gromacs/Release_Notes/Version_4.5 for a full list of changes - 2D decomposition support for PME: improved load balancing with up to 40% overall performance improvement for large systems. - Memory usage is improved for very large systems, allowing simulations of >100 million atoms. - Running on multi-core nodes now automatically uses thread- based parallelization. - GPU computing support - Check-pointing is made more secure:MD5sum are used to verify that all files are correctly in-place before a simulation is appended. Output file appending at continuation is turned on by default - Full Cmake support. Autoconf/automake will be deprecated after the final 4.5 release! - Full support for 7 AMBER force fields - Support for CHARMM27, including cmap for dihedrals - Efficient Generalized-Born implicit solvent support including the Still/HCT/OBC-models to compute the Born radii, a novel way of tabulating the generalized Born-interaction formula for greater speed, and optimized SSE-routines for both cut-off and all-vs-all simulations. - Support for nucleic acid simulations - Support for Velocity-Verlet integrators for reversible T- and P-coupling; MTTK pressure control integrators; Nose-Hoover chains - Support for Bennett acceptance ratio (BAR) free energy calculations - Decoupling group setup for free energy - File formats: All GROMACS tools can now read any VMD supported trajectory format, without converting trajectory first. (VMD is required) - g_rdf was a little bit enhanced that structure factors can be calculated for any system, by supplying the necessary data via sfactor.dat. Most of the common atomtypes are already contained, but everybody who needs more freedom can enhance the table - Library support for "dynamic index groups" based on textual selections (experimental feature). See the tool g_select, the included template.c, or Doxygen documentation for information on how to write analysis tools using the library. Existing tools have not (yet) been converted. - g_tune_pme: For a given number of processes or threads this tool systematically times mdrun with various numbers of PME-only nodes and determines which setting is fastest. It also checks whether performance can be enhanced by shifting load between the real and the reciprocal space part of the Ewald sum. - g_membed: a very convenient utility for embedding membrane proteins into equilibrated lipid bilayers- read "/dev/urandom" instead of /dev/random- fix build with automake 1.11lamb70 14994739862016.3-7.132016.3-7.13gromacs/etc/bash_completion.d/-fmessage-length=0 -grecord-gcc-switches -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -gobs://build.opensuse.org/openSUSE:Leap:42.3/standard/2a328531306bd9c27bc48a50e16ce9ec-gromacscpiolzma5x86_64-suse-linuxASCII text, with very long lines1 I4Dځ|洨y?p] crv(vX0DSAڡ_ S;o-y kaE?QM? =??#AYA"EW >sP܄r Z6Y)S(qL('/BNԸBqA}l"b66!gro@tavBMP5`5g2ײu )55DZZ9Wի& 8ۭ^Noyz}Οv%g-S_KO&WFК _d ҢYrB{!prx5h{*`w(rHE?遻t`PڛRhm8rZdtOpQHM"iW#%{\.tuY@Lxyozf]?BbMd*& IJs->px'1 곏¡ӒV|L?C=g^eJwx(2zz]y[$i%n'7@:Lw7 vޯ|m$$0qCsa6HѡnR߾&zEˈƲpoEª Њ JOhՔ?y%5Ye{iTp<ڴA~Jvv~'L!ޅۏ ym ˽dAϣ Ec5DN562Jy.yh5x8ѐ._=tQm?b54ڻgWe~&<| mi ]fLoXm=N;Ua4*|K %I6]Y :\ ]u=٧tEw< 9LyhZxA_z+GJ=| NAJ$nxQ}vo{ M/V G16_I V::ԌcUGXqˁ1aruUiA$T_^+K&ٖ:FdAB % \Ϝѣxds:(xPEx[Џ1)wx3f801DYXXQyYT%:㟞~Fi2ñU/M*}8$ a9΁wmX ',;h?9A_)B>H{]''pK}uפ/@3 {Dh~>˵%֑|1ߤFj 'e^W؁;1|֜ $m#U0iN*YEXSQV*L4jbP:",Qp ^{T+jOt,F. zҬȂ\YdzeY؉;xH0}fg2j}ZXvO MjiYk!p0t`ƃQp";xTAq J]7g1mhllijP4{\^E S#DXbrOJ`Nj-yj5jKyL 4V|ěᱴcI\4_,YkN_JˆU,e褧Nvݫ]WJ@\REb}3VI\'P?t ?,C;u!լɥIp,HC٣ }QQ\}Sp:;3׺9oPZ󮴇>|7CKW|Sꥄy tXڡ˪›XuN+ h12}Hձ#8}>ۑ @}~Pg|ǵZIW5vT{Le?B`pXJ\׺@Ir+ƻ0SwSig8=x ûkAjU"qw8۱s`T`5&&U nt#7|}%?TlPv* cnVEaoխA*I{A@Ү*oq7uZko@](G 52rg%u|`` Xja5X7@ڻwRn)MB vx1pUWDt&{.c 5)(-7&h Vq0M"?au9v'i%oﭴaAl+Ѷť5HjBgO7~V-܏Cʧy[CS~g:xItyC,ae|>pc *1A eðs|D2-d'5Mfp-kCA}avtG4 %}tZQ-,N}; )E]S$qq׊xb[lff"YES/)M3|C 4U|t䱼BV'~kT،&Ͼ-fMiHst&rN*g&LVU4mm_ g仩'~H8ŀ.߾nKQ 268]BXEYmAA.aL>llrˉ_CfTOZƆu˝/imjW8mfW7 lp5Rs^d*:)_Js'1 P#F S8H| !Քos\>,TW @aExp_]@jymLF6yE) j3\~gJL"-ɉ׾清ڸسW,HRj]6ZM'V'É=+>}(a%-߁XW"b#q|r##R@u\ %UĄ)I^+lM1V/S)=6H/ԇUrG:Mhg5 BWf!w 䙻jAHqn(90܆c}sIKNw mFZd,6-6ĻHP'/Hs@47ۃ83#))$@b;%%pxIiH˘o6c;?˃yQGd3\S^/U >MYl[lC  c ^>{:;ygHpCp"D| {Ka)92f}d/ڰsr .l%0t>lt(sA"T?ּuֿ;zgujc>3 G/%ٯVLRn9r԰!J.>* tH^Njd;/dޕ`;)/^㠹{g89i=AxBjXPVarP]j0Qr`dxv;h&.Z/[bq1ҷf7<%ٞ\i;.`Euoy@q0lUXIbhݨW~<)g l{vx]7Yߐ1V}܁0$kq3&[)`R(78{lA}V/.g#-.wL':PSB |VSlCW,K<%yYW'r91xKS{nHƮ["VώB\c,wtvsC*0rPڏȂ rOb~06i!y:/g@LM"/Vڏo!%[B!4~ÅcuF6tE]r{ dagv (28 IH fֲLbA1bw#?X=+f,LЛVE ;y\]u`c3ꔝyt.'1|C>_6Kcu\̭`# iw (lE$l.ٳl ChnzeéH}ҵu$J.ɘ;68h0L[@9IЛ ެXLN@%Q+*AKݤ>&=d)̈́' ua$'=UQ0t2+rG2Q7Mޝ,l•| _d U^"t_8S,ġC?oONxNYoӢDY+{/{h: /M;Z{V$U5lX|!E-f$}~LiQ9ɟx/v/:ߠ 6VI* :!u;Pտ`_8dB̗wK0$_eHǵV O ogޠf::FPmr 9l?8bc~ɶ[  Qv yMA%jP_ͥYHYҿ#l(KOZ< Qlb~ƫQEE*/{cg3 /AJFp ˋ<~x9 ?D2 7l׶OzhL*XV?i՞pnDhj -_ q>-EpW`m+NĤ{(Z1; 4) Y!{(&#}v@J\1(Hu[Uc1K@3XѺyۤ)W;B=Q ̩bd&Sn+Uf|?JgiK@Έ:β ,fRR8|O]\{%A9}SW ~DٰKr@*`C_+D5{1V]G,svzբe͊5Oq]~d *e2'ؘ W1źچ(Ι.كUk8J'>.NuxKiDWV$z9㜮x$Qdk ^ C%s< p뽧OB?N|]徠Q zJΒyƬ~; c',v~N(|@-[8Y>xl)<1r%2 @ZR!騿rFlҩ`#r94L],#ò4U8 Dafv'OՠJ4uDB0H_lK$P?##^/+vbˇ}Wue9(C$TZjC室n3p[YBe/Wf1UYR~fο[?ڮY_l>@'9 W~; }R5?f .KgeͯWE~W t$YK yFKYo>J0pJwmr˄o˝>SWkh%3hw=?j:(k 5,a%Bhld2AՐZsmh#ojϷ5U,;&/_^;]VJ~X((G WfEx߶ W~J 4'?yŹŌ0~N[QUQ!Τ0Qp 2[k[\ï _Fw C&\g6곩&/aI0RKewL|KK ђk3"*3(w0nH<)aF27 4VcAVzCƚ.;!2M :nG]`Ұ2X[Zwt|l̪2<^:+XÍ5ܺLd1*$u g_ mMvn^bNݏh+n~25_H~2I֨ \05mM\xon2y*'nJ ]\j1LYa`x~aN +MSMHZ"'3{C)e1@|͵.MLJgP(Lj5yg]Od`ɴtQOpc9P.ifCӻ3d 1q<}8ƈpz~f,1x!к4~#rdQtZ'[+;)Z" ?c< @WTx{ HǧmĿ߃ܤF9`69t*h9Cx@z@ӡ:d ֢V+qAZUFD=f9-s뇧+?]s\լmoyKsg^ ɘ+2ϦqNZ4 .29_yqN*`T}2ء$Ǣ2(罷>쮪sD#]_c[,xesDaw]sCE6TPR^9ro2 eGvI6sqCښfP>X33ΑIق(dX[:8|?@(FF?8IZm8k&!} &(,yqܙ nO'bֲB3"!D@=y"6q)qv2 .tL|aLՐrƶA G_٢M^9 v(kj'k:QR 8rHN_'Ήԩ́>E2z+ˣ[䡣^2B=X.2vPW/9IlV<^JMlWç+V͇fs=V'O6 )- \> ӜUtQ f*uǃ"_k@jAl?~QtLN.a3f&ExgޱqzoWAu䛠.3?)K"> $ћ+M_0>p_g̀ZЕ+ʇ(8O>\x*ynWҭ?=/f!uZZ\~}1-+ԇ@dy'25UxW A_{\;/T奏Z&Yw|5-f# s֔G V>c0<mc4,eȚ|aCޭs/*9Wur\>T.#id<~r6bM欰o6LB@9Ӆ2$.:$8O>7UWc0Nn3;R+-rTݥ:[SʝASʵmވx,j|osK-DT>MjhnEϗ*goȥ $F r<ϱMc^53} Y :[