<div dir="ltr">Hi Nico,<div> </div><div>Thanks for your response. I am indeed using that version of the intel compiler.</div><div> </div><div>With a new arch file (provided to me after my original post) - I was able to compile cp2k again. I didn't have much luck with the arch file that you linked. This time - I am getting a segmentation fault when I run the executable for any input. This is probably due to a small mistake in the arch file.</div><div> </div><div>Here is the segfault output:</div><div> </div><div>---</div><div> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 21.0px Menlo; color: #000000; background-color: #ffffff} span.s1 {font-variant-ligatures: no-common-ligatures} </style> forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source cp2k.popt 00000000061CEDD4 Unknown Unknown Unknown libpthread-2.12.s 00002AFB6C88A710 Unknown Unknown Unknown cp2k.popt 00000000060C5B41 mkl_lapack_ps_avx Unknown Unknown cp2k.popt 0000000005FE4287 Unknown Unknown Unknown cp2k.popt 0000000002F9F719 Unknown Unknown Unknown cp2k.popt 0000000002DC42D4 Unknown Unknown Unknown cp2k.popt 0000000002A9B519 Unknown Unknown Unknown cp2k.popt 0000000000CBE12C Unknown Unknown Unknown cp2k.popt 0000000000787E2A Unknown Unknown Unknown cp2k.popt 00000000007842BC Unknown Unknown Unknown cp2k.popt 0000000000599F37 Unknown Unknown Unknown cp2k.popt 00000000005999F3 Unknown Unknown Unknown cp2k.popt 000000000045B876 Unknown Unknown Unknown cp2k.popt 0000000000450C38 Unknown Unknown Unknown cp2k.popt 0000000006232E02 Unknown Unknown Unknown libc-2.12.so 00002AFB6E219D5D __libc_start_main Unknown Unknown cp2k.popt 0000000000450229 Unknown Unknown Unknown</div><div>---</div><div> </div><div>Here is the arch file:</div><div> </div><div>-----</div><div> </div><div>CC = icc<o:p></o:p>CPP =<o:p></o:p>FC = mpiifort<o:p></o:p>LD = mpiifort<o:p></o:p>AR = ar -r<o:p></o:p>MKLROOT=/panfs/pfs.local/software/install/intel/17.4/mkl<o:p></o:p>INTEL_LIB = $(MKLROOT)/lib/intel64<o:p></o:p><o:p> </o:p>DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG -D__MAX_CONTR=3 -D__HAS_NO_GETLOG -D__STATM_RESIDENT -D__HAS_NO_SHARED_GLIBC<o:p></o:p>FCFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG -D__MAX_CONTR=3 -D__HAS_NO_GETLOG -D__STATM_RESIDENT -D__HAS_NO_SHARED_GLIBC<o:p></o:p>FCFLAGS = $(DFLAGS) -I$ -O3 -msse2 -heap-arrays 64 -funroll-loops -fpp -free -nofor_main<o:p></o:p>FCFLAGS2 = $(DFLAGS) -O1 -msse2 -heap-arrays 64 -fpp -free<o:p></o:p>CPPFLAGS = $(FCFLAGS)<o:p></o:p>LDFLAGS = $(FCFLAGS)<o:p></o:p>LIBS = -L$(INTEL_LIB) -lstdc++ ${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_ilp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl<o:p></o:p>OBJECTS_ARCHITECTURE = machine_intel.o<o:p></o:p><o:p> </o:p>graphcon.o: graphcon.F<o:p></o:p> $(FC) -c $(FCFLAGS2) $<<o:p></o:p>mao_methods.o: mao_methods.F<o:p></o:p> $(FC) -c $(FCFLAGS2) $< ----- Do you have any thoughts on where the issue might be? Would it be better if I gave up on the intel compiler for now and switched to trying to compile with gcc? I really appreciate your response. Thanks,Zeke</div><div> On Thursday, March 22, 2018 at 11:40:25 AM UTC-5, Nico Holmberg wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi, Which version of the Intel compiler suite/MKL are you using? Only version 17.0.4 20170411 currently works without issues, see <a href="https://www.cp2k.org/dev:compiler_support" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;">https://www.cp2k.org/dev:compiler_support</a> and earlier discussions on the Google groups forum. I am no expert on Intel compiling but I think there are some issues with the arch-file, compare yours e.g. with this one <a href="https://sourceforge.net/p/cp2k/code/18346/tree//trunk/cp2k/arch/Linux-x86-64-intel.popt" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fsourceforge.net%2Fp%2Fcp2k%2Fcode%2F18346%2Ftree%2F%2Ftrunk%2Fcp2k%2Farch%2FLinux-x86-64-intel.popt\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFrK9PKQUZ4Dkfjz0d3t5wVL6sPkQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fsourceforge.net%2Fp%2Fcp2k%2Fcode%2F18346%2Ftree%2F%2Ftrunk%2Fcp2k%2Farch%2FLinux-x86-64-intel.popt\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFrK9PKQUZ4Dkfjz0d3t5wVL6sPkQ';return true;">https://sourceforge.net/p/cp2k/code/18346/tree//trunk/cp2k/arch/Linux-x86-64-intel.popt</a> from the CP2K repository. For instance, I don't think the -D__FFTMKL flag exists (?), use -D__MKL for MKL linear algebra/FFT. Also, setting -fp-model precise to FCFLAGS might help. The error/note you mentioned is harmless. - Nico torstai 22. maaliskuuta 2018 16.20.54 UTC+2 Zeke P kirjoitti:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<div> </div><div>I have been trying to work with our cluster support people here to install CP2K with intel compilers and I have been having difficulty getting an executable that passes the regtest.</div><div> </div><div>Here are the regtest results I am getting:</div><div> </div><div>----- </div><div> </div><div> Summary of the regression tester run from 2018-03-21_17-21-50 using Linux-x86-64-intel-ku popt Number of FAILED tests 165 Number of WRONG tests 1003 Number of CORRECT tests 1524 Number of NEW tests 10 Total number of tests 2702 ----- We have compiled CP2K/5.1 using the following arch makefile (created by our cluster support) ----- INTEL_INC = $(MKL_ROOT)/include/fftwINTEL_LIB = $(MKL_ROOT)/lib/intel64CC = mpiiccFC = mpiifortLD = mpiifortAR = xiar -rDFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -D__parallel -D__BLACS -D__SCALAPACKCPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free -unroll -pc 64 -convert big_endian -nofor_mainLDFLAGS = $(FCFLAGS)LIBS = -L$(INTEL_LIB) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 OBJECTS_ARCHITECTURE = machine_intel.o ----- That being said - we aren't having much success. During compilation we are getting remark 8291 which states "Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'." Could this be causing the problem? I am attaching the error summary output by the regtest in case that would help. I would appreciate any suggestions you may have - it is very likely that we are missing something stupid that is causing the compilation trouble. Thanks so much,Zeke Piskulich</div></div></blockquote></div></blockquote></div></div>