<div dir="ltr">Hi,<div> </div><div> I have built cp2k 2.4 with the intel 13.1 compiler and intel mpi 4.1 but it fails 6 of the regression tests run using the</div><div>do_regtest script The (edited) output of the run is below. They all seem to fail within mpi (or maybe one of the mpi</div><div>tasks fails causing the mpi error)</div><div> </div><div>>>>>>>>>>>>>>>>>> cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS QS/C.inp RUNTIME FAIL<<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS 2.00 sec>>>>>>>>>>>>>>>>> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-6 Fist/regtest-6/JAC_distr.inp RUNTIME FAIL<<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-6 46.00 sec>>>>>>>>>>>>>>>>> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-5 Fist/regtest-5/JAC.inp RUNTIME FAIL Fist/regtest-5/JAC_us.inp RUNTIME FAIL Fist/regtest-5/JAC_gen.inp RUNTIME FAIL<<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-5 68.00 sec>>>>>>>>>>>>>>>>> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS/regtest-gpw-2 QS/regtest-gpw-2/farming.inp RUNTIME FAIL <<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS/regtest-gpw-2 125.00 se /TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/QS/C.inp.outSCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------rank 1 in job 1 cf-htc-156.htc.hpcwales.local_33638 caused collective abort of all ranks exit status of rank 1: killed by signal 9 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx/cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-5/JAC.inp.out Restraints Information Number of Intramolecular restraints: 0 Number of Intermolecular restraints: 0 ************************** Velocities initialization ************************** Initial Temperature 298.00 K COM velocity: 0.000000000000 -0.000000000000 0.000000000000 ******************************************************************************* rank 1 in job 1 local_38226 caused collective abort of all ranks exit status of rank 1: killed by signal 9 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx</div><div>/cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-6/JAC_distr.inp.out Number of Intramolecular restraints: 0 Number of Intermolecular restraints: 0 ************************** Velocities initialization ************************** Initial Temperature 298.00 K COM velocity: 0.000000000000 -0.000000000000 0.000000000000 ******************************************************************************* rank 1 in job 1 local_57014 caused collective abort of all ranks exit status of rank 1: killed by signal 9 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-5/JAC_us.inp.out Restraints Information Number of Intramolecular restraints: 0 Number of Intermolecular restraints: 0 ************************** Velocities initialization ************************** Initial Temperature 298.00 K COM velocity: 0.000000000000 -0.000000000000 0.000000000000 ******************************************************************************* rank 1 in job 1 local_58434 caused collective abort of all ranks exit status of rank 1: killed by signal 9 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/QS/regtest-gpw-2/farming.inp.out FARMING| number of slaves 2 FARMING| Number of created MPI (slave) groups: 1 FARMING| MPI (slave) process to group correspondence: ( 0 : 0) ( 1 : 0) FARMING| List of jobs : Job: 1 Dir: dir1 Input: C.inp MPI group: 0 Job: 2 Dir: dir1 Input: C.inp MPI group: 0 rank 1 in job 1 local_46331 caused collective abort of all ranks exit status of rank 1: killed by signal 9 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-5/JAC_gen.inp.out ************************** Velocities initialization ************************** Initial Temperature 298.00 K COM velocity: -0.000000000000 -0.000000000000 -0.000000000000 ******************************************************************************* rank 1 in job 1 local_44569 caused collective abort of all ranks exit status of rank 1: killed by signal 9 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx --------------------------------- summary -------------------------------- number of FAILED tests 6 number of WRONG tests 0 number of CORRECT tests 0 number of NEW tests 88 number of tests 94 --------------------------------------------------------------------------</div><div> </div><div> </div><div> </div><div>cp2k was built with the following ARCH</div><div> </div><div>INTEL_MKL = /opt/intel/13.1.183/composer_xe_2013.4.183/mkl/ INTEL_INC = $(INTEL_MKL)/include/fftw INTEL_LIB = $(INTEL_MKL)/lib/intel64 CC = cc CPP = FC = mpiifort LD = mpiifort AR = ar -r DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -fpp -free FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O0 -msse2 -fpp -free LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) LIBS = -L/cp2k/libxc/lib/ -lxc -L/cp2k/libint/lib/ -lderiv -lint -L$(INTEL_LIB) -lfftw3 -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lstdc++ OBJECTS_ARCHITECTURE = machine_intel.o graphcon.o: graphcon.F $(FC) -c $(FCFLAGS2) $<</div><div> </div><div> </div><div>=============================================================================================</div><div>Has anyone successfully tried this combination ? Have I done something obviously wrong ?</div></div>