<br><br>On Friday, June 24, 2011 4:42:16 AM UTC-4, vijay amirtharaj wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi,
<br>
<br>This is my Linux-x86-64-intel.psmp file.
<br>
<br>INTEL_INC=/opt/intel/mkl/<a href="http://10.0.3.020/includeINTEL_LIB=/opt/intel/mkl/10.0.3.020/lib/em64t" target="_blank">10.0.<wbr>3.020/include
<br>INTEL_LIB=/opt/intel/mkl/10.0.<wbr>3.020/lib/em64t</a>
<br>FFT_INC= /opt/intel/mkl/<a href="http://10.0.3.020/include/fftw" target="_blank">10.0.3.020/<wbr>include/fftw</a>
<br></blockquote><div><br></div><div>do you really _need_ hybrid parallelization?</div><div>if yes, you're very likely better off with gfortran</div><div>instead of intel fortran, particularly with a fairly</div><div>old version of the intel compiler.</div><div><br></div><div>i only got hybrid OpenMP+MPI working reliably</div><div>with gfortran 4.4.4 and 4.4.5. you still have to </div><div>compile fftw3 support without OpenMP.</div><div><br></div><div><div># OpenMP+MPI Version</div><div># gfortran 4.4.4, OpenMPI 1.4.3, Intel MKL 11.1, FFTW-3.2.2, RHEL-6</div><div># compatible with AMD Opteron 61xx, Intel Xeon 56xx, Intel Xeon 55xx</div><div>#</div><div>CC = mpicc</div><div>CPP = </div><div><br></div><div>FC = mpif77</div><div>LD = mpif77</div><div><br></div><div>AR = ar -r</div><div><br></div><div>CPPFLAGS = </div><div>DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__HAS_smm_dnn -D__parallel -D__BLACS -D__SCALAPACK</div><div><br></div><div>FCFLAGS = -fopenmp -ffree-form -O2 -ffast-math -funroll-loops -ftree-vectorize \</div><div> -mpc64 -march=core2 -msse3 $(DFLAGS)</div><div><br></div><div>FCFLAGS2 = -ffree-form -O2 -ffast-math -funroll-loops -ftree-vectorize \</div><div> -mpc64 -march=core2 -msse3 $(DFLAGS)</div><div><br></div><div>LDFLAGS = $(FCFLAGS) </div><div>LIBS = -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -Wl,--start-group,-Bstatic \</div><div> -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \</div><div> -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group,-Bdynamic \</div><div> -L../../../libsmm -lsmm_dnn-gfortran -lderiv -lint -lfftw3 -lstdc++</div><div><br></div><div>OBJECTS_ARCHITECTURE = machine_gfortran.o</div><div><br></div><div>fftw3_lib.o: fft_lib/fftw3_lib.F</div><div> $(FC) -c $(FCFLAGS2) $<</div></div><div><br></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<br>CC = cc
<br>CPP =
<br>FC = mpiifort -openmp
<br>LD = mpiifort -openmp
<br>AR = ar -r
<br>DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
<br>D__FFTW3 -D__HAS_NO_OMP_3
<br>CPPFLAGS =
<br>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I/opt/intel/impi/3.1/include/ -O3
<br>-xW -heap-arrays 64 -funroll-loops -fpp -free
<br>FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
<br>LDFLAGS = $(FCFLAGS) -I$(INTEL_INC)
<br>LIBS = -I$(INTEL_INC) -L$(INTEL_LIB) -I$FFT_INC -
<br>lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \
<br> -lmkl_sequential -lmkl_core -lguide -lpthread -lmkl_em64t -
<br>lfftw3xf_intel
<br>
<br>#LIBS = $(INTEL_LIB)/libscalapack.a \
<br># $(INTEL_LIB)/libblacs_init.a \
<br># $(INTEL_LIB)/libblacs.a \
<br># $(INTEL_LIB)/libacml.a\
<br># $(INTEL_LIB)/libacml_mv.a\
<br># $(INTEL_LIB)/libfftw3.a
<br>
<br>OBJECTS_ARCHITECTURE = machine_intel.o
<br>
<br>graphcon.o: graphcon.F
<br> $(FC) -c $(FCFLAGS2) $<
<br>
<br>[vijay@booruga cp2k]$ ulimit -s
<br>256000
<br>
<br>I compiled like this
<br>
<br>make VERSION=psmp ARCH=Linux-x86-64-intel -j8
<br>
<br>Compilation done sucessfully. after that i ran Test case. i got this
<br>below error.
<br>
<br>I ran this file
<br>
<br>../../exe/Linux-x86-64-intel/<wbr>cp2k.psmp H2O-32.inp
<br>
<br>Number of
<br>electrons: 256
<br> Number of occupied
<br>orbitals: 128
<br> Number of molecular
<br>orbitals: 128
<br>
<br> Number of orbital
<br>functions: 1280
<br> Number of independent orbital
<br>functions: 1280
<br>
<br> Extrapolation method: initial_guess
<br>
<br>
<br> SCF WAVEFUNCTION OPTIMIZATION
<br>
<br> ------------------------------<wbr>----- OT
<br>------------------------------<wbr>---------
<br>
<br> Allowing for rotations: F
<br> Optimizing orbital energies: F
<br> Minimizer : DIIS : direct inversion
<br> in the iterative subspace
<br> using : - 7 DIIS vectors
<br> - safer DIIS on
<br> Preconditioner : FULL_KINETIC : cholesky inversion of T + eS
<br> Precond_solver : DEFAULT
<br> stepsize : 0.15000000
<br> energy_gap : 0.20000000
<br>
<br> eps_taylor : 0.10000E-15
<br> max_taylor : 4
<br>
<br> mixed_precision : F
<br>
<br> ------------------------------<wbr>----- OT
<br>------------------------------<wbr>---------
<br>
<br> Step Update method Time Convergence Total
<br>energy Change
<br>
<br>------------------------------<wbr>------------------------------<wbr>------------------
<br>*** glibc detected *** ../../exe/Linux-x86-64-intel/<wbr>cp2k.psmp: double
<br>free or corruption (out): 0x00007fff9a2549c0 ***
<br>======= Backtrace: =========
<br>/lib64/libc.so.6[0x335cc7230f]
<br>/lib64/libc.so.6(cfree+0x4b)[<wbr>0x335cc7276b]
<br>/opt/intel/impi/3.1/lib64/<wbr>libmpi_mt.so.3.2(free+0x70)[<wbr>0x2ac6b83d042c]
<br>../../exe/Linux-x86-64-intel/<wbr>cp2k.psmp[0x1e93b00]
<br>../../exe/Linux-x86-64-intel/<wbr>cp2k.psmp[0x1b1795b]
<br>/opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/libguide.so(__kmp_invoke_microtask+0x93" target="_blank">10.0.3.020/lib/<wbr>em64t/libguide.so(__kmp_<wbr>invoke_microtask
<br>+0x93</a>)[0x2ac6b813dff3]
<br>======= Memory map: ========
<br>00400000-0228a000 r-xp 00000000 9d1:489c0
<br>191367038 /mallige-store/home/vijay/<wbr>make/cp2k/exe/
<br>Linux-x86-64-intel/cp2k.psmp
<br>02489000-0256d000 rwxp 01e89000 9d1:489c0
<br>191367038 /mallige-store/home/vijay/<wbr>make/cp2k/exe/
<br>Linux-x86-64-intel/cp2k.psmp
<br>0256d000-025f2000 rwxp 0256d000 00:00 0
<br>1e129000-2e65e000 rwxp 1e129000 00:00
<br>0 [heap]
<br>404e1000-404e2000 ---p 404e1000 00:00 0
<br>404e2000-408e2000 rwxp 404e2000 00:00 0
<br>40af4000-40af5000 ---p 40af4000 00:00 0
<br>40af5000-40b05000 rwxp 40af5000 00:00 0
<br>4143c000-4143d000 ---p 4143c000 00:00 0
<br>4143d000-4183d000 rwxp 4143d000 00:00 0
<br>4183d000-4183e000 ---p 4183d000 00:00 0
<br>4183e000-41c3e000 rwxp 4183e000 00:00 0
<br>41c3e000-41c3f000 ---p 41c3e000 00:00 0
<br>41c3f000-4203f000 rwxp 41c3f000 00:00 0
<br>4203f000-42040000 ---p 4203f000 00:00 0
<br>42040000-42440000 rwxp 42040000 00:00 0
<br>42440000-42441000 ---p 42440000 00:00 0
<br>42441000-42841000 rwxp 42441000 00:00 0
<br>42841000-42842000 ---p 42841000 00:00 0
<br>42842000-42c42000 rwxp 42842000 00:00 0
<br>335c800000-335c81c000 r-xp 00000000 08:02
<br>9526236 /lib64/<a href="http://ld-2.5.so" target="_blank">ld-2.5.so</a>
<br>335ca1b000-335ca1c000 r-xp 0001b000 08:02
<br>9526236 /lib64/<a href="http://ld-2.5.so" target="_blank">ld-2.5.so</a>
<br>335ca1c000-335ca1d000 rwxp 0001c000 08:02
<br>9526236 /lib64/<a href="http://ld-2.5.so" target="_blank">ld-2.5.so</a>
<br>335cc00000-335cd4e000 r-xp 00000000 08:02
<br>9526238 /lib64/<a href="http://libc-2.5.so" target="_blank">libc-2.5.so</a>
<br>335cd4e000-335cf4d000 ---p 0014e000 08:02
<br>9526238 /lib64/<a href="http://libc-2.5.so" target="_blank">libc-2.5.so</a>
<br>335cf4d000-335cf51000 r-xp 0014d000 08:02
<br>9526238 /lib64/<a href="http://libc-2.5.so" target="_blank">libc-2.5.so</a>
<br>335cf51000-335cf52000 rwxp 00151000 08:02
<br>9526238 /lib64/<a href="http://libc-2.5.so" target="_blank">libc-2.5.so</a>
<br>335cf52000-335cf57000 rwxp 335cf52000 00:00 0
<br>335d000000-335d002000 r-xp 00000000 08:02
<br>9526244 /lib64/<a href="http://libdl-2.5.so" target="_blank">libdl-2.5.so</a>
<br>335d002000-335d202000 ---p 00002000 08:02
<br>9526244 /lib64/<a href="http://libdl-2.5.so" target="_blank">libdl-2.5.so</a>
<br>335d202000-335d203000 r-xp 00002000 08:02
<br>9526244 /lib64/<a href="http://libdl-2.5.so" target="_blank">libdl-2.5.so</a>
<br>335d203000-335d204000 rwxp 00003000 08:02
<br>9526244 /lib64/<a href="http://libdl-2.5.so" target="_blank">libdl-2.5.so</a>
<br>335d400000-335d482000 r-xp 00000000 08:02
<br>9526401 /lib64/<a href="http://libm-2.5.so" target="_blank">libm-2.5.so</a>
<br>335d482000-335d681000 ---p 00082000 08:02
<br>9526401 /lib64/<a href="http://libm-2.5.so" target="_blank">libm-2.5.so</a>
<br>335d681000-335d682000 r-xp 00081000 08:02
<br>9526401 /lib64/<a href="http://libm-2.5.so" target="_blank">libm-2.5.so</a>
<br>335d682000-335d683000 rwxp 00082000 08:02
<br>9526401 /lib64/<a href="http://libm-2.5.so" target="_blank">libm-2.5.so</a>
<br>335d800000-335d816000 r-xp 00000000 08:02
<br>9526399 /lib64/<a href="http://libpthread-2.5.so" target="_blank">libpthread-2.5.so</a>
<br>335d816000-335da15000 ---p 00016000 08:02
<br>9526399 /lib64/<a href="http://libpthread-2.5.so" target="_blank">libpthread-2.5.so</a>
<br>335da15000-335da16000 r-xp 00015000 08:02
<br>9526399 /lib64/<a href="http://libpthread-2.5.so" target="_blank">libpthread-2.5.so</a>
<br>335da16000-335da17000 rwxp 00016000 08:02
<br>9526399 /lib64/<a href="http://libpthread-2.5.so" target="_blank">libpthread-2.5.so</a>
<br>335da17000-335da1b000 rwxp 335da17000 00:00 0
<br>3361400000-3361407000 r-xp 00000000 08:02
<br>9526415 /lib64/<a href="http://librt-2.5.so" target="_blank">librt-2.5.so</a>
<br>3361407000-3361607000 ---p 00007000 08:02
<br>9526415 /lib64/<a href="http://librt-2.5.so" target="_blank">librt-2.5.so</a>
<br>3361607000-3361608000 r-xp 00007000 08:02
<br>9526415 /lib64/<a href="http://librt-2.5.so" target="_blank">librt-2.5.so</a>
<br>3361608000-3361609000 rwxp 00008000 08:02
<br>9526415 /lib64/<a href="http://librt-2.5.so" target="_blank">librt-2.5.so</a>
<br>3361800000-336180d000 r-xp 00000000 08:02
<br>9526417 /lib64/libgcc_s-4.1.2-<wbr>20080825.so.1
<br>336180d000-3361a0d000 ---p 0000d000 08:02
<br>9526417 /lib64/libgcc_s-4.1.2-<wbr>20080825.so.1
<br>3361a0d000-3361a0e000 rwxp 0000d000 08:02
<br>9526417 /lib64/libgcc_s-4.1.2-<wbr>20080825.so.1
<br>2aaaaaaab000-2aaaab19e000 r-xp 00000000 08:02
<br>14600292 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_mc.so
<br>2aaaab19e000-2aaaab29e000 ---p 006f3000 08:02
<br>14600292 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_mc.so
<br>2aaaab29e000-2aaaab30c000 rwxp 006f3000 08:02
<br>14600292 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_mc.so
<br>2aaaab30c000-2aaab0bd9000 rwxp 2aaaab30c000 00:00 0
<br>2aaab0bd9000-2aaab1221000 r-xp 00000000 08:02
<br>14600291 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_lapack.so
<br>2aaab1221000-2aaab1321000 ---p 00648000 08:02
<br>14600291 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_lapack.so
<br>2aaab1321000-2aaab1325000 rwxp 00648000 08:02
<br>14600291 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_lapack.so
<br>2aaab51fb000-2aaabafa4000 rwxp 2aaab51fb000 00:00 0
<br>2aaabc000000-2aaabc21d000 rwxp 2aaabc000000 00:00 0
<br>2aaabc21d000-2aaac0000000 ---p 2aaabc21d000 00:00 0
<br>2aaac0000000-2aaac3472000 rwxp 2aaac0000000 00:00 0
<br>2aaac3472000-2aaac4000000 ---p 2aaac3472000 00:00 0
<br>2aaac4000000-2aaac725c000 rwxp 2aaac4000000 00:00 0
<br>2aaac725c000-2aaac8000000 ---p 2aaac725c000 00:00 0
<br>2aaac8000000-2aaac8ff2000 rwxp 2aaac8000000 00:00 0
<br>2aaac8ff2000-2aaacc000000 ---p 2aaac8ff2000 00:00 0
<br>2aaacc000000-2aaacdc18000 rwxp 2aaacc000000 00:00 0
<br>2aaacdc18000-2aaad0000000 ---p 2aaacdc18000 00:00 0
<br>2aaad0000000-2aaad1b7e000 rwxp 2aaad0000000 00:00 0
<br>2aaad1b7e000-2aaad4000000 ---p 2aaad1b7e000 00:00 0
<br>2aaad4000000-2aaad7d0f000 rwxp 2aaad4000000 00:00 0
<br>2aaad7d0f000-2aaad8000000 ---p 2aaad7d0f000 00:00 0
<br>2aaad8000000-2aaad98fc000 rwxp 2aaad8000000 00:00 0
<br>2aaad98fc000-2aaadc000000 ---p 2aaad98fc000 00:00 0
<br>2ac6b7a44000-2ac6b7a46000 rwxp 2ac6b7a44000 00:00 0
<br>2ac6b7a46000-2ac6b7c50000 r-xp 00000000 08:02
<br>14600285 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_intel_lp64.so
<br>2ac6b7c50000-2ac6b7d4f000 ---p 0020a000 08:02
<br>14600285 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_intel_lp64.so
<br>2ac6b7d4f000-2ac6b7d55000 rwxp 00209000 08:02
<br>14600285 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_intel_lp64.so
<br>2ac6b7d55000-2ac6b7d5a000 rwxp 2ac6b7d55000 00:00 0
<br>2ac6b7d5a000-2ac6b7e05000 r-xp 00000000 08:02
<br>14600298 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_sequential.so
<br>2ac6b7e05000-2ac6b7f05000 ---p 000ab000 08:02
<br>14600298 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_sequential.so
<br>2ac6b7f05000-2ac6b7f06000 rwxp 000ab000 08:02
<br>14600298 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_sequential.so
<br>2ac6b7f06000-2ac6b7f07000 rwxp 2ac6b7f06000 00:00 0
<br>2ac6b7f07000-2ac6b7fd1000 r-xp 00000000 08:02
<br>14600273 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_core.so
<br>2ac6b7fd1000-2ac6b80d1000 ---p 000ca000 08:02
<br>14600273 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_core.so
<br>2ac6b80d1000-2ac6b80d2000 rwxp 000ca000 08:02
<br>14600273 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libmkl_core.so
<br>2ac6b80d2000-2ac6b80ed000 rwxp 2ac6b80d2000 00:00 0
<br>2ac6b80ed000-2ac6b8154000 r-xp 00000000 08:02
<br>14600258 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libguide.so
<br>2ac6b8154000-2ac6b8254000 ---p 00067000 08:02
<br>14600258 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libguide.so
<br>2ac6b8254000-2ac6b8259000 rwxp 00067000 08:02
<br>14600258 /opt/intel/mkl/<a href="http://10.0.3.020/lib/em64t/" target="_blank">10.0.3.020/lib/<wbr>em64t/</a>
<br>libguide.so
<br>2ac6b8259000-2ac6b8260000 rwxp 2ac6b8259000 00:00 0
<br>2ac6b8292000-2ac6b8480000 r-xp 00000000 08:02
<br>10817158 /opt/intel/impi/3.1/lib64/<wbr>libmpi_mt.so.3.2
<br>2ac6b8480000-2ac6b8580000 ---p 001ee000 08:02
<br>10817158 /opt/intel/impi/3.1/lib64/<wbr>libmpi_mt.so.3.2
<br>2ac6b8580000-2ac6b8594000 rwxp 001ee000 08:02
<br>10817158 /opt/intel/impi/3.1/lib64/<wbr>libmpi_mt.so.3.2
<br>2ac6b8594000-2ac6b85d3000 rwxp 2ac6b8594000 00:00 0
<br>2ac6b85d3000-2ac6b8603000 r-xp 00000000 08:02
<br>10817171 /opt/intel/impi/3.1/lib64/<wbr>libmpiif.so.3.2
<br>2ac6b8603000-2ac6b8702000 ---p 00030000 08:02
<br>10817171 /opt/intel/impi/3.1/lib64/<wbr>libmpiif.so.3.2
<br>2ac6b8702000-2ac6b8704000 rwxp 0002f000 08:02
<br>10817171 /opt/intel/impi/3.1/lib64/<wbr>libmpiif.so.3.2
<br>2ac6b8704000-2ac6b8707000 rwxp 2ac6b8704000 00:00 0
<br>7fff9a0dd000-7fff9a261000 rwxp 7fffffe7b000 00:00
<br>0 [stack]
<br>ffffffffff600000-<wbr>ffffffffffe00000 ---p 00000000 00:00
<br>0 [vdso]
<br>Aborted
<br>
<br>
<br>Please help me,
<br>Thanks,
<br>Vijay Amirtharaj
<br>R&D Assistant,
<br>JNC,India.</blockquote>