<div dir="ltr"><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Hi,<br style="box-sizing:border-box;margin-bottom:0px"></p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">I am getting some mpi error while executing the GPU version of QE 7.3.1. <span style="color:rgb(0,0,0)">I have used the following commands to install:</span></p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="box-sizing:border-box;color:rgb(79,129,189);margin-bottom:0px">module purge<br style="box-sizing:border-box;margin-bottom:0px"></span></p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="box-sizing:border-box;color:rgb(79,129,189);margin-bottom:0px">module load nvhpc_23.5/nvhpc/23.5<br style="box-sizing:border-box;margin-bottom:0px"></span></p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="box-sizing:border-box;color:rgb(118,146,60);margin-bottom:0px">./configure --with-cuda=$PATH --with-cuda-cc=70 --with-cuda-runtime=12.1 --enable-parallel --enable-openmp --with-cuda-mpi=yes MPIF90=mpif90 FC=nvfortran CC=nvc CXX=nvc++</span><br></p><div><span style="color:rgb(0,0,0);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:14px">The nvcc -V shows cuda 12.2. The installation was smooth and all the binaries were generated. Then I went to the bin and typed ./pw.x. Unfortunately, this shows:</span><br></div><div><span style="color:rgb(0,0,0);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:14px"><br></span></div><div><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">[login02:158963] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 388</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">[login02:158963] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 166</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">Sorry!<span class="gmail-Apple-converted-space">  </span>You were supposed to get help about:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">    </span>orte_init:startup:internal-failure</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">But I couldn't open the help file:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">    </span>/proj/nv/libraries/Linux_x86_64/23.5/openmpi/227312-rel-2/share/openmpi/help-orte-runtime: No such file or directory.<span class="gmail-Apple-converted-space">  </span>Sorry!</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">Sorry!<span class="gmail-Apple-converted-space">  </span>You were supposed to get help about:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">    </span>mpi_init:startup:internal-failure</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">But I couldn't open the help file:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">    </span>/proj/nv/libraries/Linux_x86_64/23.5/openmpi/227312-rel-2/share/openmpi/help-mpi-runtime.txt: No such file or directory.<span class="gmail-Apple-converted-space">  </span>Sorry!</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">*** An error occurred in MPI_Init_thread</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">*** on a NULL communicator</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">***<span class="gmail-Apple-converted-space">    </span>and potentially your MPI job)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);background-color:rgb(254,244,156)"><span style="font-variant-ligatures:no-common-ligatures">[login02:158963] Local abort before MPI_INIT completed completed successfully, but am not able to aggregate error messages, and not able to guarantee that all other processes were killed!</span></p></div><div><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Any solutions?</p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></p><p style="box-sizing:border-box;margin:0px 0px 10px;font-size:14px;line-height:1.5rem;border:none;background-image:none;color:rgb(51,51,51);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Regards,</p></div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><font size="3">**********************************************</font></div><div><font size="3">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br></font></div><div><font size="3">Assistant Professor,</font></div><div><font size="3">Room No. 2221, CC-1,<br>Electronic Structure Theory Group,<br>Department of Electronics and Communication Engineering,<br>Indian Institute of Information Technology-Allahabad<br></font></div><font size="3"><span>Uttar Pradesh 211 012</span><br>India<br>Telephone: 91-532-2922000 Extn.: 2131<br>Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a><br><br></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>