<div dir="ltr"><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px">Sir,</p><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px"><span style="font-size:15.008px"> I tried coupling using cmake. </span></p><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px"><span style="font-size:15.008px">Versions used: Lammps - 31Aug2021 and QE version - 6.6</span></p><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px">The following steps were followed and errors encountered.</p><ol style="clear:both;font-family:Arial,sans-serif;font-size:15.008px"><li style="margin-left:15px">Goto Lammps-31-Aug-2021 folder: used commands:</li></ol><p style="font-family:Arial,sans-serif;font-size:15.008px">mkdir build-qmmm<br>cd build-qmmm<br>cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes<br>-D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes …/cmake<br>make<br>make install</p><ol start="2" style="clear:both;font-family:Arial,sans-serif;font-size:15.008px"><li style="margin-left:15px">goto QE folder<br>commands used:</li></ol><p style="font-family:Arial,sans-serif;font-size:15.008px">./configure<br>make pw couple</p><ol start="3" style="clear:both;font-family:Arial,sans-serif;font-size:15.008px"><li style="margin-left:15px">goto lammps/lib/qmmm folder<br>(a) edited Makefile.gfortran-cmake anc changed the QETOPDIR path to QE-6.6 folder<br>(b) commands used for export of LD_LIBRARY_PATH and PKG_CONFIG_PATH: (i) PKG_CONFIG_PATH= <span id="gmail-m_-8341018015224872806gmail-MathJax-Element-1-Frame" style="display:inline-block;line-height:0;font-size:17.8595px;word-spacing:normal;white-space:nowrap;float:none;direction:ltr;max-width:none;max-height:none;min-width:0px;min-height:0px;border:0px;margin:0px;padding:1px 0px"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-1" style="display:inline-block;border-collapse:separate;border-spacing:0px"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-2" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-3" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-4" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-5" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.109em;box-sizing:content-box">P</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-6" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.04em;box-sizing:content-box">K</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-7" style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-8" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.507em;padding-bottom:0.283em;box-sizing:content-box">G</span></span></span><span style="display:inline-block;font-size:12.6267px;vertical-align:-0.23em;padding-right:0.071em;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-9" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.507em;padding-bottom:0.283em;padding-right:0.045em;box-sizing:content-box">C</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-10" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.507em;padding-bottom:0.283em;box-sizing:content-box">O</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-11" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.085em;box-sizing:content-box">N</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-12" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.106em;box-sizing:content-box">F</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-13" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;pa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tyle="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">L</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-52" style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-53" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">D</span></span></span><span style="display:inline-block;font-size:12.6267px;vertical-align:-0.212em;padding-right:0.071em;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-54" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">L</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-55" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.064em;box-sizing:content-box">I</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-56" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">B</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-57" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">R</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-58" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.507em;padding-bottom:0.283em;box-sizing:content-box">A</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-59" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">R</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-60" style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-61" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.182em;box-sizing:content-box">Y</span></span></span><span style="display:inline-block;font-size:12.6267px;vertical-align:-0.212em;padding-right:0.071em;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-62" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.109em;box-sizing:content-box">P</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-63" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.507em;padding-bottom:0.283em;box-sizing:content-box">A</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-64" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.12em;box-sizing:content-box">T</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-65" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.057em;box-sizing:content-box">H</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-66" style="display:inline-block;margin-left:0.222em;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.283em;padding-bottom:0.451em;box-sizing:content-box">−</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-67" style="display:inline-block;margin-left:0.222em;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-68" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-69" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.451em;padding-bottom:0.619em;box-sizing:content-box">/</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-70" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.227em;padding-bottom:0.283em;box-sizing:content-box">u</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-71" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.227em;padding-bottom:0.283em;box-sizing:content-box">s</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-72" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.227em;padding-bottom:0.283em;box-sizing:content-box">r</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-73" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-74" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-75" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.451em;padding-bottom:0.619em;box-sizing:content-box">/</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-76" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">l</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-77" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">i</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-78" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">b</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-79" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.395em;padding-bottom:0.339em;box-sizing:content-box">64</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-80" style="display:inline-block;margin-left:0.278em;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.171em;padding-bottom:0.339em;box-sizing:content-box">:</span></span></span></span></span> {HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm<br>(iii)<br>export LD_LIBRARY_PATH PKG_CONFIG_PATH</li></ol><p style="font-family:Arial,sans-serif;font-size:15.008px">Final step to generate pwqmmm executable:<br>commands used:</p><p style="font-family:Arial,sans-serif;font-size:15.008px"><br>(a) checked export with command pkgconf liblammps --libs<br>(b) make -f Makefile.gfortran-cmake pwqmmm.x<br>error encountered:</p><p style="font-family:Arial,sans-serif;font-size:15.008px">pwqmmm.c:262:9: error: ‘lammps_open’ was not declared in this scope; did you mean ‘lammps_free’?<br>262 | lammps_open(5, lmpargs, intra_comm, &lmp);<br>| ^~~~~~~~~~~<br>| lammps_free<br>pwqmmm.c:335:9: error: ‘lammps_open’ was not declared in this scope; did you mean ‘lammps_free’?<br>335 | lammps_open(5, lmpargs, intra_comm, &lmp);<br>| ^~~~~~~~~~~<br>| lammps_free<br>make: *** [Makefile.gfortran-cmake:69: pwqmmm.o] Error 1</p><p style="font-family:Arial,sans-serif;font-size:15.008px">Based on the suggestion from LAMMPS forum, I added <code style="font-family:Consolas,Menlo,Monaco,"Lucida Console","Liberation Mono","DejaVu Sans Mono","Bitstream Vera Sans Mono","Courier New",monospace;font-size:1em">DLAMMPS_LIB_MPI</code> to the <code style="font-family:Consolas,Menlo,Monaco,"Lucida Console","Liberation Mono","DejaVu Sans Mono","Bitstream Vera Sans Mono","Courier New",monospace;font-size:1em">MPICXXFLAGS</code> variable definition<br>and tried again with command</p><p style="font-family:Arial,sans-serif;font-size:15.008px">make -f Makefile.gfortran-cmake pwqmmm.x</p><p style="font-family:Arial,sans-serif;font-size:15.008px">Now the error encountered is:</p><p style="font-family:Arial,sans-serif;font-size:15.008px">90:311: more undefined references to `__uspp_param_MOD_upf’ follow<br>/usr/bin/ld: warning: creating DT_TEXTREL in a PIE<br>collect2: error: ld returned 1 exit status<br>make: *** [Makefile.gfortran-cmake:62: pwqmmm.x] Error 1</p><p style="font-family:Arial,sans-serif;font-size:15.008px"><span style="font-weight:bolder">Please suggest, what can I further do or edit to complete this final step</span></p><p style="font-family:Arial,sans-serif;font-size:15.008px">(Even if I followed with make instead of cmake, same error at the final step is encountered)</p><p style="font-family:Arial,sans-serif;font-size:15.008px">Thank you in advance.</p><p style="font-family:Arial,sans-serif;font-size:15.008px"><br></p><p style="font-family:Arial,sans-serif;font-size:15.008px"><span style="color:rgb(136,136,136);font-family:Arial,Helvetica,sans-serif;font-size:small">--</span><br style="color:rgb(136,136,136);font-family:Arial,Helvetica,sans-serif;font-size:small"></p><div dir="ltr" style="color:rgb(136,136,136)"><div dir="ltr"><div><div dir="ltr"><b style="background-color:rgb(255,242,204)">SDVSS Varma Siruvuri</b><div><span style="background-color:rgb(255,242,204)"><font color="#000000">Research Scholar</font>, SMS,</span></div><div><span style="background-color:rgb(255,242,204)">IIT Bhubaneswar, INDIA</span></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 28, 2021 at 9:37 AM MR. S D V S S VARMA SIRUVURI <<a href="mailto:sds15@iitbbs.ac.in">sds15@iitbbs.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px">Sir,</p><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px"><span style="font-size:15.008px"> I tried coupling using cmake. </span></p><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px"><span style="font-size:15.008px">Versions used: Lammps - 31Aug2021 and QE version - 6.6</span></p><p style="margin-top:0px;font-family:Arial,sans-serif;font-size:15.008px">The following steps were followed and errors encountered.</p><ol style="clear:both;font-family:Arial,sans-serif;font-size:15.008px"><li>Goto Lammps-31-Aug-2021 folder: used commands:</li></ol><p style="font-family:Arial,sans-serif;font-size:15.008px">mkdir build-qmmm<br>cd build-qmmm<br>cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes<br>-D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes …/cmake<br>make<br>make install</p><ol start="2" style="clear:both;font-family:Arial,sans-serif;font-size:15.008px"><li>goto QE folder<br>commands used:</li></ol><p style="font-family:Arial,sans-serif;font-size:15.008px">./configure<br>make pw couple</p><ol start="3" style="clear:both;font-family:Arial,sans-serif;font-size:15.008px"><li>goto lammps/lib/qmmm folder<br>(a) edited Makefile.gfortran-cmake anc changed the QETOPDIR path to QE-6.6 folder<br>(b) commands used for export of LD_LIBRARY_PATH and PKG_CONFIG_PATH: (i) PKG_CONFIG_PATH=<span> <span id="gmail-m_-8341018015224872806gmail-MathJax-Element-1-Frame" style="display:inline-block;line-height:0;font-size:17.8595px;word-spacing:normal;white-space:nowrap;float:none;direction:ltr;max-width:none;max-height:none;min-width:0px;min-height:0px;border:0px;margin:0px;padding:1px 0px"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-1" style="display:inline-block;border-collapse:separate;border-spacing:0px"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-2" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-3" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-4" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-5" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.109em;box-sizing:content-box">P</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-6" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.04em;box-sizing:content-box">K</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-7" style="display:inline-block;box-sizing:content-box"><span style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-8" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-I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rtical-align:-0.212em;padding-right:0.071em;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-62" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.109em;box-sizing:content-box">P</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-63" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.507em;padding-bottom:0.283em;box-sizing:content-box">A</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-64" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.12em;box-sizing:content-box">T</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-65" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;padding-right:0.057em;box-sizing:content-box">H</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-66" style="display:inline-block;margin-left:0.222em;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.283em;padding-bottom:0.451em;box-sizing:content-box">−</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-67" style="display:inline-block;margin-left:0.222em;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-68" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-69" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.451em;padding-bottom:0.619em;box-sizing:content-box">/</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-70" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.227em;padding-bottom:0.283em;box-sizing:content-box">u</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-71" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.227em;padding-bottom:0.283em;box-sizing:content-box">s</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-72" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.227em;padding-bottom:0.283em;box-sizing:content-box">r</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-73" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-74" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-75" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.451em;padding-bottom:0.619em;box-sizing:content-box">/</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-76" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">l</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-77" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">i</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-78" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.451em;padding-bottom:0.283em;box-sizing:content-box">b</span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-79" style="display:inline-block;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.395em;padding-bottom:0.339em;box-sizing:content-box">64</span></span></span></span><span id="gmail-m_-8341018015224872806gmail-MJXc-Node-80" style="display:inline-block;margin-left:0.278em;box-sizing:content-box"><span style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-top:0.171em;padding-bottom:0.339em;box-sizing:content-box">:</span></span></span></span></span> </span>{HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm<br>(iii)<br>export LD_LIBRARY_PATH PKG_CONFIG_PATH</li></ol><p style="font-family:Arial,sans-serif;font-size:15.008px">Final step to generate pwqmmm executable:<br>commands used:</p><p style="font-family:Arial,sans-serif;font-size:15.008px"><br>(a) checked export with command pkgconf liblammps --libs<br>(b) make -f Makefile.gfortran-cmake pwqmmm.x<br>error encountered:</p><p style="font-family:Arial,sans-serif;font-size:15.008px">pwqmmm.c:262:9: error: ‘lammps_open’ was not declared in this scope; did you mean ‘lammps_free’?<br>262 | lammps_open(5, lmpargs, intra_comm, &lmp);<br>| ^~~~~~~~~~~<br>| lammps_free<br>pwqmmm.c:335:9: error: ‘lammps_open’ was not declared in this scope; did you mean ‘lammps_free’?<br>335 | lammps_open(5, lmpargs, intra_comm, &lmp);<br>| ^~~~~~~~~~~<br>| lammps_free<br>make: *** [Makefile.gfortran-cmake:69: pwqmmm.o] Error 1</p><p style="font-family:Arial,sans-serif;font-size:15.008px">Based on the suggestion from LAMMPS forum, I added <code style="font-family:Consolas,Menlo,Monaco,"Lucida Console","Liberation Mono","DejaVu Sans Mono","Bitstream Vera Sans Mono","Courier New",monospace;font-size:1em">DLAMMPS_LIB_MPI</code> to the <code style="font-family:Consolas,Menlo,Monaco,"Lucida Console","Liberation Mono","DejaVu Sans Mono","Bitstream Vera Sans Mono","Courier New",monospace;font-size:1em">MPICXXFLAGS</code> variable definition<br>and tried again with command</p><p style="font-family:Arial,sans-serif;font-size:15.008px">make -f Makefile.gfortran-cmake pwqmmm.x</p><p style="font-family:Arial,sans-serif;font-size:15.008px">Now the error encountered is:</p><p style="font-family:Arial,sans-serif;font-size:15.008px">90:311: more undefined references to `__uspp_param_MOD_upf’ follow<br>/usr/bin/ld: warning: creating DT_TEXTREL in a PIE<br>collect2: error: ld returned 1 exit status<br>make: *** [Makefile.gfortran-cmake:62: pwqmmm.x] Error 1</p><p style="font-family:Arial,sans-serif;font-size:15.008px"><span style="font-weight:bolder">Please suggest, what can I further do or edit to complete this final step</span></p><p style="font-family:Arial,sans-serif;font-size:15.008px">(Even if I followed with make instead of cmake, same error at the final step is encountered)</p><p style="font-family:Arial,sans-serif;font-size:15.008px">Thank you in advance.</p><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><b style="background-color:rgb(255,242,204)">SDVSS Varma Siruvuri</b><div><span style="background-color:rgb(255,242,204)"><font color="#000000">Research Scholar</font>, SMS,</span></div><div><span style="background-color:rgb(255,242,204)">IIT Bhubaneswar, INDIA</span></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><b style="background-color:rgb(255,242,204)">SDVSS Varma Siruvuri</b><div><span style="background-color:rgb(255,242,204)"><font color="#000000">Research Scholar</font>, SMS,</span></div><div><span style="background-color:rgb(255,242,204)">IIT Bhubaneswar, INDIA</span></div></div></div></div></div>

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