Hi,<br><br>I am new to the CP2K and learning the program.  I downloaded the program last week and tried to install it on our computer,<br>after several attempts with intel (version 12) and gfortran (4.6), I found that the regression test with Linux-x86-64-gfortran.popt <br>failed only 22 cases (using mpiexec -np 2 )<br><br>--------------------------------- summary --------------------------------<br>number of FAILED  tests 22<br>number of WRONG   tests 2<br>number of CORRECT tests 2359<br>number of NEW     tests 0<br>number of         tests 2383<br>------------------------------<br><br>The failed cases are:<br><br>QS/regtest-hybrid/H2O-hybrid-bhandh.inp.out<br>QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp.out<br>QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp.out<br>QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp.out<br>QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp.out<br>QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp.out<br>QS/regtest-hfx/CH-hfx-md.inp.out<br>QS/regtest-hfx/CH-hfx-md-2.inp.out<br>QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out : <br>QS/regtest-mp2/H2O-01.inp.out<br>QS/regtest-admm/MD-2_OT.inp.out : <br>QS/regtest-hfx/H2O-hfx-emd.inp.out<br>QS/regtest-hfx/H2O-hfx-emd-restart.inp.out<br>QS/regtest-hfx/H2O-hfx-atprop.inp.out<br>QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp.out<br>QS/regtest-mp2/Li.inp.out<br>QS/regtest-mp2/Ne2.inp.out<br>QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp.out<br>QS/regtest-mp2/H2O_B2PLYP.inp.out<br>QS/regtest-mp2/H2O_B2GPPLYP.inp.out<br>QS/regtest-mp2/H2O_DSD-BLYP.inp.out<br>QS/regtest-mp2/H2O_B2PLYP_D3.inp.out<br>QS/regtest-mp2/CH3_B2PLYP_allelec.inp.out<br>QS/regtest-mp2/H2O_ADMM_MP2.inp.out<br><br><br>Here is the Linux-x86-64.gfortran.popt  I used:<br><br>CC       = gcc<br>CPP      =<br><br>FC       = mpif90<br>LD       = mpif90<br><br>AR       = ar -r<br><br>CPPFLAGS =<br>DFLAGS   = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel -D__SCALAPACK -D__BLACS -D__LIBXC2  \<br>           -D__HAS_NO_ISO_C_BINDING -D__HAS_smm_dnn<br>FCFLAGS  = -O3 -march=native -ffast-math -funroll-loops -g -ffree-form $(DFLAGS) \<br>           -I/pkg/chem/lib/gcc/include \<br>           -I/pkg/chem/lib/gcc/libint/include \<br>           -I/pkg/chem/lib/gcc/fftw332/include<br>LDFLAGS  = $(FCFLAGS)  -L/pkg/chem/lib/gcc/libint/lib<br>LIBS     = /pkg/chem/lib/gcc/libint/lib/libint_cpp_wrapper.o -lderiv -lint -lstdc++ \<br>           /pkg/chem/lib/gcc/lib/libxc.a \<br>           /pkg/chem/lib/gcc/fftw332/lib/libfftw3.a \<br>           /pkg/chem/lib/gcc/lib/libsmm_dnn.a \<br>           /pkg/chem/lib/gcc/lapack/libscalapack.a\<br>           /pkg/chem/lib/gcc/lapack/liblapack.a \<br>           /pkg/chem/lib/gcc/lapack/librefblas.a<br><br><br>OBJECTS_ARCHITECTURE = machine_gfortran.o<br><br><br>Here scalapack 2.0 was compiled with acml 5.0.2 and,  mpif90 is from mvapich2-1.8<br><br>I wonder if there can be any improvement in my compilation to pass all the regression tests ?<br>Thanks for any suggestion.<br><br><br><br>Jyh-Shyong Ho<br><br>