<div dir="ltr">Hello all,<div><br></div><div>I am trying to compile my own cp2k 7.1 executable. Up until now I've used those pre-made by my cluster admins, so I'm new to this. </div><div><br></div><div>I start by trying to simply build cp2k with libint 2.6.0 support using the intel makefile in arch/ as a template:</div><div><br></div><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><div><p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">LIBINT = $(HOME)/build/libint/2.6.0</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">CC = cc</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">FC = mpiifort</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">LD = mpiifort</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">AR = ar -r</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">DFLAGS = -D__MKL -D__FFTW3 \</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -D__parallel -D__SCALAPACK \</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -D__LIBINT -D__MAX_CONTR=6</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">CFLAGS = $(DFLAGS) -O2</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">FCFLAGS += -fp-model precise</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">FCFLAGS += -g -traceback</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">FCFLAGS += -I${MKLROOT}/</span><span style="font-variant-ligatures: no-common-ligatures; background-color: #e0e409">include</span><span style="font-variant-ligatures: no-common-ligatures"> -I${MKLROOT}/</span><span style="font-variant-ligatures: no-common-ligatures; background-color: #e0e409">include</span><span style="font-variant-ligatures: no-common-ligatures">/fftw</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">FCFLAGS += -I$(LIBINT)/</span><span style="font-variant-ligatures: no-common-ligatures; background-color: #e0e409">include</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">LDFLAGS = $(FCFLAGS) -static-intel</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">MKL_LIB = ${MKLROOT}/lib/intel64</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> $(MKL_LIB)/libmkl_intel_lp64.a ${MKL_LIB}/libmkl_sequential.a \</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> $(MKL_LIB)/libmkl_core.a \</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> ${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -lpthread -lm</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">LIBS += -L$(LIBINT)/lib -lint2</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(86, 32, 244);"><span style="font-variant-ligatures: no-common-ligatures"># Required due to memory leak that occurs if high optimisations are used</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> $(FC) -c $(subst O2,O0,$(FCFLAGS)) $<</span></p></div></blockquote><div><br></div><div>When I run make, it returns no errors and the cp2k.popt executable is created. But then, when I run a calculation that uses the &HF section:</div><div><br></div><blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;"><p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures">*******************************************************************************</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * ___ *</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * / \ *</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * [ABORT] *</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * \___/ This CP2K executable has not been linked against the required *</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * | library libint. *</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * O/| *</span></p>
<p style="font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures"> * /| | *</span></p>
<div><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> </span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">* / \</span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> </span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">libint_wrapper.F:599 *</span> </div></blockquote><div><br></div><div><br></div><div>What am I doing wrong? The linker flags are present and libint is built, but still cp2k isn't linked to it? </div><div><br></div><div>Any help is extremely appreciated.</div><div><br></div><div>Best,</div><div><br></div><div><b>Nicholas Winner</b></div><div>Graduate Student Researcher, Asta Group</div><div>Department of Materials Science and Engineering</div><div>University of California Berkeley</div></div>