<div dir="ltr">Dear DILIP.H.N,<div>well, the error message is pretty encrypted... </div><div>Basically, it says that it cannot access the file under</div><div><br></div><div>/apps/scratch/compile/cp2k/<wbr>cp2k-5.1/data/data/GTH_BASIS_SETS<br></div><div><br></div><div>(do not consider OLD part...)</div><div><br></div><div>Now, assuming that the GTH_BASIS_SETS is under /apps/scratch/compile/cp2k/<wbr>cp2k-5.1/data/ (single /data), the easiest solution is to open the input file H2O-32.inp and remove data/ in the path to the file, i.e.:</div><div><br></div><div><span style="font-family:monospace"><span style="color: rgb(0, 0, 0);">BASIS_SET_FILE_NAME GTH_BASIS_SETS</span><br></span></div><div><br></div><div>Alfio</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><br>Il giorno giovedì 25 gennaio 2018 07:24:14 UTC+1, Dilip H N ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><img width="0" height="0" alt="" style="display:flex" src="https://lh3.googleusercontent.com/proxy/89sb3-AnIEY0B0AJvn3_yV27coTko_Zlf3NWVIhry3Rn-MdQc3-NTF2qX0xI1j8xv9Q3wJRWBTgoEY2JeNWJbsj2pkJTLeFRpVQoa-4dvCdX6G_oWpFgJ4cG1wCbE87r8OSU7zsWMZ3T=w5000-h5000"><div></div>Hello,<div>I downloaded the example H2O-32.inp file as an example file to run the cp2k in the cluster.</div><div>So when i gave the command as:</div><div>cp2k.sopt -i H2O-32.inp</div>I got the following errors...<div><br></div><div><div>DBCSR| Multiplication driver BLAS</div><div> DBCSR| Multrec recursion limit 512</div><div> DBCSR| Multiplication stack size 1000</div><div> DBCSR| Maximum elements for images UNLIMITED</div><div> DBCSR| Multiplicative factor virtual images 1</div><div> DBCSR| Multiplication size stacks 3</div></div><div>.</div><div>.</div><div>.</div><div><div>******************************<wbr>******************************<wbr>*******************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] The specified OLD file <data/GTH_BASIS_SETS> cannot be opened. It *</div><div> * \___/ does not exist. Data directory path: *</div><div> * | /apps/scratch/compile/cp2k/<wbr>cp2k-5.1/data *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ common/cp_files.F:399 *</div><div> *****************************<wbr>******************************<wbr>********************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div></div><div><div><br></div><div> 3 read_qs_kind</div><div> 2 create_qs_kind_set</div><div> 1 CP2K</div><div><br></div><div>Program received signal SIGABRT: Process abort signal.</div><div><br></div><div>Backtrace for this error:</div><div>#0 0x7FCE43DCC467</div><div>#1 0x7FCE43DCCAAE</div><div>#2 0x7FCE432D366F</div><div>#3 0x7FCE432D35F7</div><div>#4 0x7FCE432D4CE7</div><div>#5 0x2876268 in __message_passing_MOD_mp_abort</div><div>#6 0x28D4817 in __base_hooks_MOD_cp_abort</div><div>#7 0x28D49C3 in __base_hooks_MOD_cp(bool)</div><div>#8 0x276DEDA in __cp_files_MOD_open_file</div><div>#9 0x23E4242 in __cp_parser_types_MOD_parser_<wbr>create</div><div>#10 0x2347974 in __basis_set_types_MOD_read_<wbr>gto_basis_set1</div><div>#11 0xBDE29E in __qs_kind_types_MOD_create_qs_<wbr>kind_set</div><div>#12 0x17AFA3D in __qs_subsys_methods_MOD_qs_<wbr>subsys_create</div><div>#13 0xFBCCA9 in __qs_environment_MOD_qs_init</div><div>#14 0xB4C341 in __f77_interface_MOD_create_<wbr>force_env</div><div>#15 0x6558F5 in __cp2k_runs_MOD_cp2k_run at cp2k_runs.F90:?</div><div>#16 0x65996F in __cp2k_runs_MOD_run_input</div><div>#17 0x643948 in MAIN__ at cp2k.F90:?</div><div>Aborted (core dumped)</div></div><div><br></div><div>Why is this error coming... it states that "The specified OLD file <data/GTH_BASIS_SETS..." so is this H2O-32.inp an old version file..??</div><div><br></div><div>I am using cp2k version 5.1. so is this issue making any issues..??</div><div><br></div><div>I have attached the H2O-32.inp file...</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">With Best Regards,<div><br></div><div>DILIP.H.N<div>Ph.D. Student</div></div></div></div></div></div></div></div></div>
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