<div dir="ltr">Cayo,<div><br></div><div>Molpro 2012.1 was tested to be working with the latest version of compilers at the time of release (2012). We endeavour to push out updates to support newer compilers, but we've not yet tested it with intel 16. I would suggest for now to install Intel 15 and build with that, last time I checked Molpro 2012.1 was working fine with Intel 15 compilers.</div><div><br></div><div>Best wishes,</div><div><br></div><div>Andy</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 24 February 2016 at 17:53, Cayo Emilio <span dir="ltr"><<a href="mailto:cayoquimica@gmail.com" target="_blank">cayoquimica@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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><span class="HOEnZb"><font color="#888888"><div>Cayo</div></font></span></div><div class="HOEnZb"><div class="h5"><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" target="_blank">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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