<div dir="ltr">It worked :-)<br><br>Thanks<br><br>On Tuesday, 15 November 2016 10:12:56 UTC+1, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div><br></div><div>you need to use the <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FEXT_RESTART.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE2oW32eE59Ett6w7usepj_fItXYw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FEXT_RESTART.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE2oW32eE59Ett6w7usepj_fItXYw';return true;">&EXT_RESTART</a> section instead of trying to read the restart file in the topology section.</div><div><br></div><div>Something like</div><div><br></div><div>&EXT_RESTART</div><div>  RESTART_FILE_NAME umsm-nh2-1.restart</div><div>&END EXT_RESTART</div><div><br></div><div>should do. By default, it reads in all information from the restart file  (but your input file must still be valid, and define the topology correctly as this is processed before the external file). </div><div><br></div><div>Matt</div><div><br>On Tuesday, November 15, 2016 at 8:35:52 AM UTC, David T wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear cp2krs<br><br>I am optimising some molecules using GEO_OPT.<br><br>is it possible read a geometry from a restart file? and the cell parameters?<br>I am trying but I cannot :-(<br><br>concerning the geometry this is what I put in the input:<br><br>   &TOPOLOGY<br>!!   COORD_FILE_NAME <a href="http://umsm-nh2.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fumsm-nh2.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF9bSq_cMtK3g9beMM0FCAqkDcB2Q';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fumsm-nh2.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF9bSq_cMtK3g9beMM0FCAqkDcB2Q';return true;">umsm-nh2.xyz</a><br>!!   COORD_FILE_FORMAT XYZ<br>     COORD_FILE_NAME umsm-nh2-1.restart<br>     COORD_FILE_FORMAT CP2K<br>   &END<br><br>and this is the error I had:<br><br> *****************************<wbr>******************************<wbr>********************<br> *  ___                           <wbr>                              <wbr>             *<br> * /  \                             <wbr>                              <wbr>          *<br> * [ABORT]                       <wbr>                              <wbr>               *<br> * \___/   A floating point type object was expected, found end of the line, *<br> *   |        File: 'umsm-nh2-1.restart', Line: 1, Column: 1, Chunk: < >    *<br> * O/|                           <wbr>                              <wbr>              *<br> * /| |                             <wbr>                              <wbr>            *<br> * / \                             <wbr>            input/cp_parser_methods.F:1194 *<br> *****************************<wbr>******************************<wbr>********************<br><br><br>Concerning the cell parameters it is even worse:<br><br>Input:<br>   &CELL<br>!!   ABC [angstrom] 41.868 41.880 17.564<br>!!   ALPHA_BETA_GAMMA 90. 90. 120.<br>   CELL_FILE_FORMAT CP2K<br>   CELL_FILE_NAME umsm-nh2-1.restart<br>     SYMMETRY NONE<br>   &END CELL<br><br>error:<br>forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read<br><br>However in the restart file I can see the information are present:<br><br>[tiana@deneb1 tmp]$ grep -A3 COORD umsm-nh2-1.restart<br><br>    &COORD<br>Zn   7.0975619283291929E+00   1.7345103848396320E+01   1.3189045443483327E+01<br>Zn   1.3818777106160974E+01   1.8926557862281943E+01   4.4217589353253608E+00<br>Zn   2.3603220884596876E+00   3.3736335046100855E+01   1.3189876918006378E+01<br>--<br>    &END COORD<br><br>and <br><br>[tiana@deneb1 tmp]$ grep CELL umsm-nh2-1.restart <br>  RUN_TYPE CELL_OPT<br>  &CELL_OPT<br>    TYPE DIRECT_CELL_OPT<br>  &END CELL_OPT<br>    &CELL<br>      MULTIPLE_UNIT_CELL 1 1 1<br>    &END CELL<br><br>Any idea of/how can I parse that file?<br><br>Cheers<br>Davide<br></div></blockquote></div></div></blockquote></div>