CPMD cluster installation issue - help needed

[DeepChoudhuri]

Hello,

Am getting error while using the following configuration script to install CPMD on CentOS ver-7 cluster, (LINUX-INTEL-INTELMPI). Can you please help?

INFO

INFO# Configuration for Linux HPC Supercluster exploiting

INFO# Intel Composer v.15 or later jointly with Intel MPI

INFO# WARNING: #An incompatibility between Intel ver. 15 and OpenMPI ver. 1.8 has

INFO# OpenMPI ver. 1.8 has been reported in

INFO# https://software.intel.com/en-us/forums/topic/540673?language=es

INFO# This seems to propagate to later versions of Intel

INFO# Composers (v. 16 etc.) and OpenMPI.

INFO# We cannot recommend their joint use so far, since a core dump is

INFO# immediately resulting at each run/submission tentative

INFO# (IPCMS-University of Tokyo, 2016)

INFO

 IRAT=2
 FC='mpiifort'
 CC='icc'
 LD='mpiifort'
 CPP='/lib/cpp -P -traditional'
 CPPFLAGS='  -D__HAS_FFT_DEFAULT -D__ALPHALINUX -D__HPC \
     -D__PARALLEL -D__HAS_SIZEOF '
 CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -DUNPACKED_GRID \
          -D__HAS_FFT_DEFAULT -D__ALPHALINUX -D__HPC \
         -D__PARALLEL -D__HAS_SIZEOF '
 FFLAGS_GROMOS='-fixed $(FFLAGS)'
 FFLAGS_GROMOS_MODULES=' $(FFLAGS)'
 AR='/usr/bin/ar -r'
 RANLIB='/usr/bin/ranlib'
 if [ $debug ]; then
   FFLAGS='-g -fallow-argument-mismatch'
   CFLAGS='-g -Wall -m64'
 else
   FFLAGS='-O2 -pc64 -funroll-loops -fallow-argument-mismatch'
   CFLAGS='-O2 -Wall  '
 fi
 if [ $omp ]; then
   FFLAGS=${FFLAGS}' -openmp'
   OMP3_DISABLED='false'
   LIBS='-mkl=parallel'
 else
   LIBS='-static-intel -mkl=serial'
 fi
 LFLAGS=${LIBS}

---

Portion of the Error message:

/home/deep/builds/CPMD/new_build/lib/libcpmd.a(gs_disortho_utils.mod.o): In function gs_disortho_utils_mp_gs_disortho_': gs_disortho_utils.mod.f90:(.text+0x366): undefined reference toddot_' gs_disorthoutils.mod.f90:(.text+0x3fb): undefined reference to `dscal' gs_disorthoutils.mod.f90:(.text+0x48b): undefined reference to `ddot' gs_disorthoutils.mod.f90:(.text+0x58d): undefined reference to `daxpy' gs_disorthoutils.mod.f90:(.text+0x5d2): undefined reference to `ddot' gs_disorthoutils.mod.f90:(.text+0x66d): undefined reference to `dscal' /home/deep/builds/CPMD/new_build/lib/libcpmd.a(gndstate_p_utils.mod.o): In function gndstate_p_utils_mp_second_moment_': gndstate_p_utils.mod.f90:(.text+0xe10): undefined reference toddot_' gndstate_putils.mod.f90:(.text+0xf30): undefined reference to `daxpy' gndstate_putils.mod.f90:(.text+0x132d): undefined reference to `ddot' gndstate_putils.mod.f90:(.text+0x1530): undefined reference to `ddot' /home/deep/builds/CPMD/new_build/lib/libcpmd.a(gndstate_p_utils.mod.o): In function gndstate_p_utils_mp_generate_gaussian_in_g_': gndstate_p_utils.mod.f90:(.text+0x216d): undefined reference todscal_' /home/deep/builds/CPMD/new_build/lib/libcpmd.a(gndstate_p_utils.mod.o): In function gndstate_p_utils_mp_gauss_gen_read_': gndstate_p_utils.mod.f90:(.text+0x378f): undefined reference todscal_' /home/deep/builds/CPMD/new_build/lib/libcpmd.a(gndstate_p_utils.mod.o): In function save_my_wannier_gaussian_': gndstate_p_utils.mod.f90:(.text+0x5029): undefined reference toddot_' gndstate_putils.mod.f90:(.text+0x5147): undefined reference to `daxpy' gndstate_putils.mod.f90:(.text+0x5542): undefined reference to `ddot' gndstate_putils.mod.f90:(.text+0x574d): undefined reference to `ddot' /home/deep/builds/CPMD/new_build/lib/libcpmd.a(hess_eta_p_utils.mod.o): In function hess_eta_p_utils_mp_hess_eta_p_': hess_eta_p_utils.mod.f90:(.text+0xfab): undefined reference tozaxpy_' hess_eta_putils.mod.f90:(.text+0xffd): undefined reference to `dcopy' hess_eta_putils.mod.f90:(.text+0x1020): undefined reference to `zaxpy' hess_eta_putils.mod.f90:(.text+0x1087): undefined reference to `daxpy' hess_eta_putils.mod.f90:(.text+0x1973): undefined reference to `dgemv' make[1]: [/home/deep/builds/CPMD/new_build/bin/cpmd.x] Error 1 make[1]: Leaving directory `/home/deep/builds/CPMD/new_build/obj' make: [default,] Error 2

[foeroyingur]

It looks like a problem with the linking, i.e., the -mkl option is not working. Can you also paste the command that comes just before you get the error messages?

[foeroyingur]

Closing because of lack of response.