<div dir="ltr">Dear all,
<br> <br>My name is Fabio and I am having problems installing CP2K on the new Santos Dumont Brazilian cluster, that has Intel Xeon E5-2695v2 processors (http://sdumont.lncc.br/machine.php?pg=machine#). I am not an expert in this topic but I have successfully installed CP2K in several different architectures, with both gfortran and intel compilers. Since I am not a superuser in this cluster I don't have access to the nodes, I can't "ssh" them, so I am not sure what is going on and maybe somebody here can help me.
<br> <br>Below you can find the last makefile I tried (I have several). It is the simplest one I could make. The installation always goes smooth, without any errors. But during runtime the code stops writing anything in the output after 1-2hours, not even error messages. The input used is attached to this e-mail, but all inputs I've tried so far have failed, and they have all been successfully run in other clusters/machines. Wave functions are not updated, but the code keeps running and the job is not killed.
<br> <br>The administrators from the cluster told me that the nodes still have "Nproc" cp2k processes running during the whole time the job lives, even after it stops updating the outputs. I have searched for similar issues in the forum and they gave me the idea of reducing the number of processors or/and reducing the optimization level, using -O1/O0 flags. But even after trying this the problem still happens, not after 1-2hours but after, say, 8 hours. It depends a lot on the system/makefile used.
<br> <br>Does someone have any tips on what is going on, what could be tried, or what flag to use so I can collect more information during runtime that might help elucidating the problem!?<br><br>Thanks very much for your time and all the best!<br><br>Fabio Negreiros Ribeiro<br>Post-Doc, Federal University of ABC, Santo André, Brazil<br><br>*** Makefile ***<br>CC = cc<br>CPP =<br>FC = mpiifort<br>LD = mpiifort<br>AR = ar -r<br><br>CPPFLAGS =<br>DFLAGS = -D__MKL -D__FFTW3 -D__parallel -D__SCALAPACK<br>CFLAGS = $(DFLAGS)<br>MKLROOT = /opt/intel/parallel_studio_xe_2016_update2/compilers_and_libraries_2016.2.181/linux/mkl<br>FCFLAGS = $(DFLAGS) -O2 -g -traceback -fpp -free \<br> -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw<br>LDFLAGS = $(FCFLAGS) -static-intel<br>LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main<br>LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \<br> -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \<br> $(MKLROOT)/lib/intel64/libmkl_sequential.a \<br> $(MKLROOT)/lib/intel64/libmkl_core.a \<br> $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \<br> -lpthread -lm \<br>*** End ***<br></div>