<div dir="ltr"><div>Dear Ke,</div><div>i had the same problem on our cluster, when running MD simulations, as memory usage in every MD step increased slowly. In our case OpenMPI was causing the problem. Switching to MVAPICH2 solved the problem and also increased perfomance quite noticably on our OmniPath network.</div><div> </div><div>Best wishes Phillip </div> Am Mittwoch, 9. Oktober 2019 13:57:24 UTC+2 schrieb Ke Zhou:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I test the same input files in our old cluster (cp2k 2.6) and it works well. <div>I thinks the problem could be from compile. </div><div>I compile the package use intel mpi. The follow is the "Linux-x86-64-intel.popt" file.</div><div>Can you give me some suggestion on it?</div><div> </div><div> LIBXSMM = /apps/lib/libxsmm/1.9.0/e/gnu LIBXC = /apps/lib/libxc/4.0.4/e5/gnu LIBINT = /apps/lib/libint/1.1.4/gnu LIBELPA = /apps/lib/elpa/2017.05.002/e5/gnu CC = cc CPP = FC = mpif90 LD = mpif90 AR = ar -r CPPFLAGS = DFLAGS = -D__MKL -D__FFTW3 -D__HAS_NO_SHARED_GLIBC -D__LIBXSMM \ -D__parallel -D__SCALAPACK \ -D__ELPA=201705 \ -D__LIBXC \ -D__LIBINT -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 \ -D__MAX_CONTR=4 CFLAGS = $(DFLAGS) -O2 FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -mtune=native -std=f2008 #FCFLAGS = $(DFLAGS) -O2 -xW -heap-arrays 64 -funroll-loops -fpp -free #FCFLAGS += -fp-model precise #FCFLAGS += -g -traceback FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw FCFLAGS += -I$(LIBXSMM)/include FCFLAGS += -I$(LIBXC)/include FCFLAGS += -I$(LIBELPA)/include/elpa-2017.05.002/modules -I$(LIBELPA)/include/elpa-2017.05.002/elpa LDFLAGS = $(FCFLAGS) LDFLAGS_C = $(FCFLAGS) LIBS = -L$(LIBELPA)/lib -lelpa MKL_LIB = ${MKLROOT}/lib/intel64 LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \ $(MKL_LIB)/libmkl_intel_lp64.a ${MKL_LIB}/libmkl_sequential.a \ $(MKL_LIB)/libmkl_core.a \ ${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \ -lpthread -lm LIBS += -L$(LIBXSMM)/lib -lxsmmf -lxsmm -ldl LIBS += -L$(LIBXC)/lib -lxcf03 -lxc LIBS += -L$(LIBINT)/lib -lderiv -lint -lstdc++ # Required due to memory leak that occurs if high optimisations are used mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F $(FC) -c $(subst O2,O0,$(FCFLAGS)) $< </div></div> <div class="gmail_quote"><div dir="ltr">Nikhil Maroli <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="bMb65eU3CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">sc...@gmail.com</a>> 于2019年10月9日周三下午7:44写道： </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>please share your running command here and details of your system. </div></div> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/lwPdChE_Iuk/unsubscribe" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/lwPdChE_Iuk/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/lwPdChE_Iuk/unsubscribe';return true;">https://groups.google.com/d/topic/cp2k/lwPdChE_Iuk/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="bMb65eU3CwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAMEzy6QtQ-Y8r0cA8e_CsXG3MLK-RVUMOEZZ-Lw7dcA8EFgpyg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/CAMEzy6QtQ-Y8r0cA8e_CsXG3MLK-RVUMOEZZ-Lw7dcA8EFgpyg%40mail.gmail.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/CAMEzy6QtQ-Y8r0cA8e_CsXG3MLK-RVUMOEZZ-Lw7dcA8EFgpyg%40mail.gmail.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/msgid/cp2k/CAMEzy6QtQ-Y8r0cA8e_CsXG3MLK-RVUMOEZZ-Lw7dcA8EFgpyg%40mail.gmail.com</a>. </blockquote></div> </blockquote></div>