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Hello Everyone:<br><br><span>I </span>'ve been trying to compile cp2k for a few days
on our clusters, I have compiled the sopt version ,and it works well .
But when I began to compile the popt version, I used the intel
10.1.015, mkl <a href="http://10.0.1.014/" target="_blank">10.0.1.014</a>
and mpif90 in mvapich-1.0.0 ( the CPU is Xeon E5420) , I have compiled
with 'make ARCH=Linux-x86-64-intel VERSION=popt' ,and it give me a
exe---cp2k.popt. The problem is: when I run it with :mpirun -np 2
-machinefile mech /share/apps/cp2k_parallel H2O.inp ,it give me the
error message as follows :<br>
<br>"<br> Number of independent orbital functions: 57<br><br> Extrapolation method: initial_guess<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>
<br>Stack trace terminated abnormally.<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>libintlc.so.5 00002AAAAB880FDA Unknown Unknown Unknown<br>
libintlc.so.5 00002AAAAB8801DA Unknown Unknown Unknown<br>libifcore.so.5 00002AAAAB14455A Unknown Unknown Unknown<br>libifcore.so.5 00002AAAAB0CF978 Unknown Unknown Unknown<br>
libifcore.so.5 00002AAAAB0DA69C Unknown Unknown Unknown<br>libpthread.so.0 00000038DC60DE70 Unknown Unknown Unknown<br>libc.so.6 00000038DBE67274 Unknown Unknown Unknown<br>
libc.so.6 00000038DBE4BF03 Unknown Unknown Unknown<br>libintlc.so.5 00002AAAAB880006 Unknown Unknown Unknown<br>libintlc.so.5 00002AAAAB8810CC Unknown Unknown Unknown<br>
<br>Stack trace terminated abnormally.<br>mpispawn.c:303 Unexpected exit status<br><br>Child exited abnormally!<br>Killing remote processes...forrtl: error (69): process interrupted (SIGINT)<br>Image PC Routine Line Source <br>
libpthread.so.0 0000003D1F20DD4D Unknown Unknown Unknown<br>cp2k_parallel 000000000170C542 Unknown Unknown Unknown<br>libpthread.so.0 0000003D1F2062F7 Unknown Unknown Unknown<br>
libc.so.6 0000003D1EACE85D Unknown Unknown Unknown<br>DONE<br><br>"<br><br>I
have used this mkl'lib and mvapich-1.0.0 to compiled siesta_parallel
,and it works well. I do not know why they can not work for cp2k_popt.
<br>
<br>and this is my popt arch file:<br>"CC = cc<br>CPP = cpp<br>FC = mpif90 -FR<br>LD = mpif90<br>AR = ar -r<br>DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT<br>
CPPFLAGS = -traditional -C $(DFLAGS) -P<br>FCFLAGS = $(DFLAGS) -O1<br>LDFLAGS = $(FCFLAGS) -L/opt/intel/mkl/<a href="http://10.0.1.014/lib/em64t" target="_blank">10.0.1.014/lib/em64t</a> -L/opt/intel/fce/10.1.015/lib \<br>
-L/usr/mpi/intel/mvapich-1.0.0/lib/<br>
LIBS = /opt/intel/mkl/<a href="http://10.0.1.014/lib/em64t/libmkl_scalapack_lp64.a" target="_blank">10.0.1.014/lib/em64t/libmkl_scalapack_lp64.a</a> \<br> /opt/intel/mkl/<a href="http://10.0.1.014/lib/em64t/libmkl_blacs_lp64.a" target="_blank">10.0.1.014/lib/em64t/libmkl_blacs_lp64.a</a> \<br>
/opt/intel/mkl/<a href="http://10.0.1.014/lib/em64t/libmkl_lapack.a" target="_blank">10.0.1.014/lib/em64t/libmkl_lapack.a</a> \<br> /opt/intel/mkl/<a href="http://10.0.1.014/lib/em64t/libmkl_em64t.a" target="_blank">10.0.1.014/lib/em64t/libmkl_em64t.a</a> \<br>
/opt/intel/fce/10.1.015/lib/libguide.a -lpthread -lsvml \<br> /usr/local/lib/libfftw3.a \<br> /home/shanghui/cp2k/libint_tools/libint_cpp_wrapper.o\<br> /home/shanghui/libint-1.1.2/lib/libderiv.a \<br>
/home/shanghui/libint-1.1.2/lib/libint.a \<br> -lstdc++<br><br><br>OBJECTS_ARCHITECTURE = machine_intel.o<br>"<br><br>Can you give me some suggestions? Thank you so much.<br><br><br> shanghui </div>