<div dir="ltr"><br><div>Dear Prof. Marks and Prof. Blaha,</div><div><br></div><div>Thanks for your quick responses. The answers are as follows,</div><div><br></div><div><div dir="auto">a) Is this a supercomputer, a lab cluster or your cluster?</div><div dir="auto"><br></div><div>Ans: It is a supercomputer</div><div dir="auto"><br></div><div dir="auto">b) Did you set it up or did someone else?</div><div dir="auto"><br></div><div>Ans: I haven't set up these ulimits. </div><div dir="auto"><br></div><div dir="auto">c) Do you have root/su rights?</div></div><div><br></div><div>Ans: I don't have root/su rights</div><div><br></div><div>What case is it, that you run it on 32 cores ? How many atoms ??<br></div><div><br></div><div>Ans: The case.struct has 3 atoms and for the total of 1000 k-points, it gave 102 reduced k-points. As I want to test the running parallel calculations, I just took a small system with more k-points. </div><div><br></div><div>thanks and regards</div><div>venkatesh</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 23, 2022 at 2:12 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</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="auto">There are many things wrong, but let's start with the critical one -- ulimit.<div dir="auto">a) Is this a supercomputer, a lab cluster or your cluster?</div><div dir="auto">b) Did you set it up or did someone else?</div><div dir="auto">c) Do you have root/su rights?</div><div dir="auto"><br></div><div dir="auto">Someone has set limits in such a way that it is interfering with the calculations. It used to be more common to see this, but it has been some years since I have seen it. You can look at, for instance, <a href="https://ss64.com/bash/ulimit.html" target="_blank">https://ss64.com/bash/ulimit.html</a>.</div><div dir="auto"><br></div><div dir="auto">The best solution is to find out how these got set and remove them. For that you need to do some local research.<br><br><div dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 23, 2022, 3:31 AM venky ch <<a href="mailto:chvenkateshphy@gmail.com" rel="noreferrer" target="_blank">chvenkateshphy@gmail.com</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">Dear Wien2k users,<br><div><br></div><div>I have successfully installed the wien2k.21 version in the HPC cluster. However, while running a test calculation, I am getting the following error so that the lapw0_mpi crashed. </div><div><br></div><div>=========</div><div><br></div><div>/home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size: cannot modify limit: Operation not permitted<br>/home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size: cannot modify limit: Operation not permitted<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument<br>Abort(744562703) on node 1 (rank 1 in comm 0): Fatal error in PMPI_Bcast: Other MPI error, error stack:<br>PMPI_Bcast(432).........................: MPI_Bcast(buf=0x7ffd8f8d359c, count=1, MPI_INTEGER, root=0, comm=MPI_COMM_WORLD) failed<br>PMPI_Bcast(418).........................:<br>MPIDI_Bcast_intra_composition_gamma(391):<br>MPIDI_NM_mpi_bcast(153).................:<br>MPIR_Bcast_intra_tree(219)..............: Failure during collective<br>MPIR_Bcast_intra_tree(211)..............:<br>MPIR_Bcast_intra_tree_generic(176)......: Failure during collective<br>[1] Exit 15 mpirun -np 32 -machinefile .machine0 <b>/home/proj/21/phyvech/soft/win2k2/lapw0_mpi lapw0.def >> .time00</b><br>cat: No match.<br>grep: *scf1*: No such file or directory<br>grep: lapw2*.error: No such file or directory<br></div><div><br></div><div>=========</div><div><br></div><div>the .machines file is </div><div><br></div><div>======= for 102 reduced k-points =========</div><div><br></div><div>#<br>lapw0:node16:16 node22:16<br>51:node16:16<br>51:node22:16<br>granularity:1<br>extrafine:1<br></div><div><br></div><div>========</div><div><br></div><div>"export OMP_NUM_THREADS=1" has been used in the job submission script. </div><div><br></div><div>"run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001" has been used to start the parallel calculations in available nodes.<br></div><div><br></div><div>Can someone please explain to me where I am going wrong here. Thanks in advance. </div><div><br></div><div>Regards,</div><div>Venkatesh</div><div>Physics department</div><div>IISc Bangalore, INDIA</div><div><br></div></div>
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