<div dir="ltr"><div>Andy,</div><div>Thank you for your help. The problem was solved after setting the impi variables and starting a mpd as you suggested.</div><div>I was able to finish the make command and make tuning. I am having trouble now with the tests.</div><div>Several tests ends with the following error:</div><div><div>Running job aims.test</div><div><br></div><div> GLOBAL ERROR fehler on processor 0 </div><div> 0: fehler 1 (0x1).</div><div> 0: In mpi_utils.c [MPIGA_Error]: now exiting...</div><div>rank 0 in job 12 lab221-2_42435 caused collective abort of all ranks</div><div> exit status of rank 0: return code 1 </div><div>Received signal 11 Segmentation violation</div><div> 0: fehler 1 (0x1).</div><div>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div>Received signal 11 Segmentation violation</div><div> 0: fehler 1 (0x1).</div><div>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div>**** PROBLEMS WITH JOB aims.test</div><div>aims.test: ERRORS DETECTED: non-zero return code ... inspect output</div><div>**** For further information, look in the output file</div><div>**** /home/lab221/Molpro/testjobs/aims.errout</div></div><div><br></div><div>There is no .log or .out file, only the .errout, in wich the last line the same message: <span style="line-height:1.5">ERRORS DETECTED: non-zero return code ... inspect output</span></div><div><span style="line-height:1.5">This happened with 52 tests so far (I am at glycine_opt right now).</span></div><div><span style="line-height:1.5">I saw that Andy has already answered related problems, but I got no clue from those emails.</span></div><div><br></div><div>Any way to fix this?</div><div>Thanks</div><div>Cayo</div></div><br><div class="gmail_quote"><div dir="ltr">Em ter, 23 de fev de 2016 às 19:30, Andy May <<a href="mailto:ajmay81@gmail.com">ajmay81@gmail.com</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Cayo,<div><br></div><div>Did you follow up the suggestions, i.e. check that mpd is running? Probably you can start mpd with:</div><div><br></div><div>mpd &</div><div><br></div><div>if you search the internet for the reported message "1. no mpd is running on this host" it will explain the problem.</div><div><br></div><div>Best wishes,</div><div><br></div><div>Andy</div></div><div class="gmail_extra"><br><div class="gmail_quote"></div></div><div class="gmail_extra"><div class="gmail_quote">On 23 February 2016 at 14:35, Cayo Emilio <span dir="ltr"><<a href="mailto:cayoquimica@gmail.com" target="_blank">cayoquimica@gmail.com</a>></span> wrote:<br></div></div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Molpro users and developers.<div>I am trying to install Molpro 2012.1 without sucess.</div><div>First, my configure was:</div><div><div><br></div><div>$ ./configure -i8 -ifort -icc -mpp -mppbase /opt/intel/impi/<a href="http://5.1.3.181/intel64/include" target="_blank">5.1.3.181/intel64/include</a></div><div><br></div><div>machine type recognized as x86_64 (Generic 64-bit)<br></div><div>kernel recognized as Linux</div><div><br></div><div>user request compiler ifort</div><div>Intel Fortran Compiler, Version 16.0.2</div><div>FC=/opt/intel/compilers_and_libraries_2016.2.181/linux/bin/intel64/ifort</div><div><br></div><div>user request compiler icc</div><div>Intel C compiler, Version 16.0.2</div><div>CC=/opt/intel/compilers_and_libraries_2016.2.181/linux/bin/intel64/icc</div><div><br></div><div>Use BLAS library - Intel 64-bit Math Kernel Library (MKL) for Linux</div><div>BLASLIB=-L/opt/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core</div><div><br></div><div>Enter BLAS linking flags or [Enter] for above</div><div><br></div><div>MPILIB=-I/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/include -I/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/include -L/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib/release_mt -L/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/5.1/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/5.1/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread</div><div><br></div><div>Enter MPI linking flags or [Enter] for above</div><div><br></div><div>parallel=intel-mpi<br></div><div><br></div><div>Enter max number of atoms [200] :</div><div><br></div><div>...</div><div><br></div><div>Installation directory [/usr/local/molpro] :</div><div><br></div><div>bin directory (optional) [] :</div><div><br></div><div>parse-Linux-x86_64-i8.o is your object</div><div><br></div><div>CONFIG file created; proceed to compilation</div></div><div><br></div><div>Then the make command gives me the following error:</div><div><br></div><div><div>$ make</div><div>...<br></div><div>make[4]: Leaving directory '/home/lab221/Molpro/src'</div><div>compiling molver.F90</div><div>make[3]: Leaving directory '/home/lab221/Molpro/src'</div><div>linking ../bin/molpro.exe</div><div>link done</div><div>make[2]: Leaving directory '/home/lab221/Molpro/src'</div><div>make[1]: Leaving directory '/home/lab221/Molpro/src'</div><div>building bin/molpro.sh</div><div>make[1]: Entering directory '/home/lab221/Molpro/lib'</div><div>Error in running init</div><div>mpiexec_lab221: cannot connect to local mpd (/tmp/mpd2.console_lab221); possible causes:</div><div> 1. no mpd is running on this host</div><div> 2. an mpd is running but was started without a "console" (-n option)</div><div>GNUmakefile:51: recipe for target 'init.log' failed</div><div>make[1]: *** [init.log] Error 1</div><div>make[1]: Leaving directory '/home/lab221/Molpro/lib'</div><div>GNUmakefile:74: recipe for target 'lib' failed</div><div>make: *** [lib] Error 2</div></div><div><br></div><div><span style="line-height:19.5px">Any help would be appreciated</span><br style="font-size:13px;line-height:19.5px"><span style="font-size:13px;line-height:19.5px">Thanks in advance</span><br style="font-size:13px;line-height:19.5px"><span style="font-size:13px;line-height:19.5px"><br></span></div><div><span style="font-size:13px;line-height:19.5px">Cayo Goncalves</span><br style="font-size:13px;line-height:19.5px"><span style="font-size:13px;line-height:19.5px">Researcher Fellow at LDAM</span><br style="font-size:13px;line-height:19.5px"><span style="line-height:19.5px">Universidade Federal de Minas Gerais, Brazil</span></div></div>
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