<div dir="ltr"><div>Hi Kalyanashis Jana,</div><div>OK, I assume that everything was correctly installed.</div><div>The next step is to set the environment variables to use what you have installed.</div><div><br></div><div>Have you done source of the setup files under the install directory in the toolchain installation?</div><div>You have to do that for every shell you open (probably you can put in some shell startup file). Just type:</div><div><br></div><div>source <path-to-setup>/setup</div><div><br></div><div>Then you can check the MPI version by typing:</div><div><br></div><div><div>mpif90 -v</div><div>mpifort for MPICH version 3.1.2</div><div>Using built-in specs.</div><div>COLLECT_GCC=gfortran</div><div>COLLECT_LTO_WRAPPER=/data/vjoost/toolchain-gcc492/install/libexec/gcc/x86_64-unknown-linux-gnu/4.9.2/lto-wrapper</div><div>Target: x86_64-unknown-linux-gnu</div><div>Configured with: /data/vjoost/toolchain-gcc492/build/gcc-4.9.2/configure --prefix=/data/vjoost/toolchain-gcc492/install --enable-languages=c,c++,fortran --disable-multilib --disable-bootstrap --enable-lto --enable-plugins</div><div>Thread model: posix</div><div>gcc version 4.9.2 (GCC) </div></div><div><br></div><div><br></div><div>After that you can move to compile CP2K....</div><div><br></div><div>Alfio</div><br><br>Il giorno giovedì 30 luglio 2015 09:32:53 UTC+2, Kalyanashis Jana ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Alfio,<div>I have downloaded cp2k-2.6.1 version and run the <span style="font-size:12.8000001907349px">install_cp2k_toolchain.</span><span style="font-size:12.8000001907349px">sh. It has downloaded required softwares and generated local.popt, sopt etc file. After that, I have copied them to arch folder and run make command what I was instructed.</span></div><div><span style="font-size:12.8000001907349px">But I got the following error</span></div><div><span style="font-size:12.8000001907349px">"make[3]: *** [ma_config.o] Error 1</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wc-binding-type"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsic-shadow"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsics-std"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wno-tabs"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wrealloc-lhs-all"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wtarget-lifetime"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wunused-but-set-variable"</span></div><div><span style="font-size:12.8000001907349px">/soft/bishwajit/cp2k-2.6.1/src/ma/ma_config.F:0: error: bad value (native) for -march= switch</span></div><div><span style="font-size:12.8000001907349px">/soft/bishwajit/cp2k-2.6.1/src/ma/ma_config.F:0: error: bad value (native) for -mtune= switch</span></div><div><span style="font-size:12.8000001907349px">make[3]: *** [ma_config.o] Error 1</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wc-binding-type"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsic-shadow"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsics-std"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wno-tabs"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wrealloc-lhs-all"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wtarget-lifetime"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wunused-but-set-variable"</span></div><div><span style="font-size:12.8000001907349px">/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -march= switch</span></div><div><span style="font-size:12.8000001907349px">/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -mtune= switch</span></div><div><span style="font-size:12.8000001907349px">make[3]: *** [ma_kinds.o] Error 1</span></div><div><span style="font-size:12.8000001907349px">make[2]: *** [all] Error 2</span></div><div><span style="font-size:12.8000001907349px">make[1]: *** [popt] Error 2</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wc-binding-type"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsic-shadow"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsics-std"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wno-tabs"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wrealloc-lhs-all"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wtarget-lifetime"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wc-binding-type"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wunused-but-set-variable"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsic-shadow"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wintrinsics-std"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wno-tabs"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wrealloc-lhs-all"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wtarget-lifetime"</span></div><div><span style="font-size:12.8000001907349px">cc1: error: unrecognized command line option "-Wunused-but-set-variable"</span></div><div><span style="font-size:12.8000001907349px">/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -march= switch</span></div><div><span style="font-size:12.8000001907349px">/soft/bishwajit/cp2k-2.6.1/src/ma/ma_kinds.F:0: error: bad value (native) for -mtune= switch</span></div><div><span style="font-size:12.8000001907349px">make[3]: /soft/bishwajit/cp2k-2.6.1/src/ma/machine_architecture_types.F:0: error: bad value (native) for -march= switch</span></div><div><span style="font-size:12.8000001907349px">*** [ma_kinds.o] Error 1/soft/bishwajit/cp2k-2.6.1/src/ma/machine_architecture_types.F:0: error: bad value (native) for -mtune= switch</span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">make[3]: *** [machine_architecture_types.o] Error 1</span></div><div><span style="font-size:12.8000001907349px">make[2]: *** [all] Error 2</span></div><div><span style="font-size:12.8000001907349px">make[1]: *** [psmp] Error 2</span></div><div><span style="font-size:12.8000001907349px">make: *** [all] Error 2"</span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">AND THE LOCAL.POPT file is here</span></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><div><span style="font-size:12.8000001907349px">"CC = gcc</span></div><div><span style="font-size:12.8000001907349px">CPP =</span></div><div><span style="font-size:12.8000001907349px">FC = mpif90</span></div><div><span style="font-size:12.8000001907349px">LD = mpif90</span></div><div><span style="font-size:12.8000001907349px">AR = ar -r</span></div><div><span style="font-size:12.8000001907349px">WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow -Wunused-but-set-variable -Wunused-variable -Wconversion -Werror</span></div><div><span style="font-size:12.8000001907349px">DFLAGS = -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__parallel -D__SCALAPACK</span></div><div><span style="font-size:12.8000001907349px">FCFLAGS = -I$(CP2KINSTALLDIR)/include -std=f2003 -fimplicit-none -ffree-form -fno-omit-frame-pointer -g -O1 -O3 -march=native -ffast-math $(DFLAGS) $(WFLAGS)</span></div><div><span style="font-size:12.8000001907349px">LDFLAGS = -L$(CP2KINSTALLDIR)/lib $(FCFLAGS)</span></div><div><span style="font-size:12.8000001907349px">CFLAGS = $(DFLAGS) -I$(CP2KINSTALLDIR)/include -fno-omit-frame-pointer -g -O1</span></div><div><span style="font-size:12.8000001907349px">LIBS = -lxc -lderiv -lint -lscalapack -lreflapack -lrefblas -lstdc++ -lfftw3"</span></div></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">Please kindly help me...</span></div></div><div><br><div class="gmail_quote">On Mon, Jul 27, 2015 at 7:34 PM, Alfio Lazzaro <span dir="ltr"><<a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">alfi...@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">I'm sorry, I don't have experience with Intel MPI... Is there any reason why you are using Intel tools? Anyway, probably someone else can answer better to your question.<div>BTW, you can find the toolchain script here:</div><div><br></div><div><a href="http://svn.code.sf.net/p/cp2k/code/trunk/cp2k/tools/toolchain/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fsvn.code.sf.net%2Fp%2Fcp2k%2Fcode%2Ftrunk%2Fcp2k%2Ftools%2Ftoolchain%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEzGxB4U0YQ-RucvoMPRdsdQgkwdQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fsvn.code.sf.net%2Fp%2Fcp2k%2Fcode%2Ftrunk%2Fcp2k%2Ftools%2Ftoolchain%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNEzGxB4U0YQ-RucvoMPRdsdQgkwdQ';return true;">http://svn.code.sf.net/p/cp2k/code/trunk/cp2k/tools/toolchain/</a><br></div><div><br></div><div>You can probably move to a new CP2K version and use the toolchain to compile everything.</div><span><font color="#888888"><div><br></div><div>Alfio</div><div><br></div><div><br></div></font></span></div><div><div><div><br><div class="gmail_quote">2015-07-27 15:29 GMT+02:00 Kalyanashis Jana <span dir="ltr"><<a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">kalya...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Okay. I have compiled the intel MPI in /home1/bganguly/intel directory. During installtion, it has asked whether I would like to install in /home1/bganguly/intel directory. After that, I could not find out the mkl and other directories in the intel directory. But MPI command did not find out 'mpi' path also.. Is there any other way to compile MPI and MKL library? <div>Thanks in advance,</div><div>Kalyan</div></div><div><br><div class="gmail_quote">On Mon, Jul 27, 2015 at 6:18 PM, Alfio Lazzaro <span dir="ltr"><<a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">alfi...@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>OK, then you don't have MPI installed on your system. Could you ask to your system administrator where are the MPI wrappers for compilation?</div><span><font color="#888888"><div><br></div><div>Alfio</div></font></span></div><div><div><div><br><div class="gmail_quote">2015-07-27 14:43 GMT+02:00 Kalyanashis Jana <span dir="ltr"><<a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">kalya...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello Alfio,<br><div><br><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Is there any other command inside:</div><div><br></div><div><span style="font-size:12.8000001907349px">/opt/sgi/mpt/mpt-2.01/bin/mpirun</span><br></div><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">?</span></div></div></blockquote><div><br></div><div> </div><div>Other command are:</div><div>mpiexec_mpt mpiexec_my_mpt mpirun mpt_forward omplace rail-config </div><div><br></div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><span style="font-size:12.8000001907349px">We are looking for mpif90...</span></div><div></div></div></blockquote><div><br></div><div>But 'mpif90' is not there...</div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>What I can suggest to you is to get everything from CP2K installation by using the toolchain tool under<br></div><div>tools/toolchain<br></div><div><br></div><div>Just run the script install_cp2k_toolchain.sh.</div><div>It will take a while and it will install everything in your area.</div></div></blockquote><div>Sorry, but there is no install_cp2k_toolchain.sh file in the tools directory. Even there is no "toolchain" directory</div><div>Available files in tools directory are </div><div>"addSynopsis.py cp2kController Fun2D make_reference.py replacer.py</div><div>analyze_gfortran_ast.py cp2k-wisdom get_arch_code manual RestartTools</div><div>ASE cubecruncher get_revision_number maple2f90.py robo2doxy.py</div><div>autotune_grid dbcsr_test hfx_tools normalizeFortranFile.py scriptmini</div><div>base64 diffEpsilon.py input_converter.py plot_mem_from_trace.py svn2cl</div><div>build_libsmm dist_mat.f90 input_editing prepare_ci.py testUtils.py</div><div>buildUtils.py do_replace_wp input_parser.py prepareDoxy.py trajana.f90</div><div>checkRet.py f77_interface instantiateTemplates.py prettify.py</div><div>clean_cwd.sh find_bitrot_code.py lowerPrecision.py QS</div><div>convert_to_dp.py find_openmp_mistakes.py makedepf90 regtesting"</div><div><br></div><div> </div><div>Thank you so much,</div></div><div><div dir="ltr"><div><div dir="ltr">Kalyanashis Jana<br></div></div></div></div> </div></div> </blockquote></div><br><br clear="all"><span><font color="#888888"><div><br></div></font></span></div></div><span><font color="#888888"><span>-- <br><div><div dir="ltr">Alfio Lazzaro<br>skype account: alfio.lazzaro<br>email: <a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">alfi...@gmail.com</a> (per messaggi a cui prometto di rispondere in qualche giorno, ma rispondo! :) )</div></div> </span></font></span></div><span><font color="#888888"> </font></span></blockquote></div><span><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><div>Thanks with regards</div><div dir="ltr">Kalyanashis Jana<br></div></div></div></div> </font></span></div> </blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr">Alfio Lazzaro<br>skype account: alfio.lazzaro<br>email: <a href="javascript:" target="_blank" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">alfi...@gmail.com</a> (per messaggi a cui prometto di rispondere in qualche giorno, ma rispondo! :) )</div></div> </div> </div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><div>Thanks with regards</div><div dir="ltr">Kalyanashis Jana<br></div></div></div></div> </div> </blockquote></div>