[Octopus-users] Parallel compilation issues

[Roberto Olivares-Amaya]

Hello:
I am trying to compile octopus in the parallel mode. So far, I have been
successful in passing the atomic.F90 file, though I have no problems
compiling it in serial.
My specifications are the followng:
The MPI library is openmpi which is linked to intel compilers (ifort, icc).
FC=mpif90
CC=mpicc
LAPACK & BLAS=/lapack-3.2.1
FCFLAGS= -CB

The error call is the following, but basically it is showing that
XC_F90_POINTER_T has not been declared. Has anyone come up with a similar
problem?


mpif90 -CB    -I ../../src/basic -I ../../src/math -I ../../src/species -I
../../src/ions -I ../../src/grid -I ../../src/beak -I ../../src/poisson -I
../../src/states -I ../../src/xc -I ../../src/system -I
../../src/hamiltonian -I ../../src/scf -I ../../src/td -I
../../src/opt_control -I ../../src/sternheimer -I ../../libxc/src -I
../../external_libs/qshep  -c  -o atomic.o atomic_oct.f90
atomic.F90(29): error #7013: This module file was not generated by any
release of this compiler.   [XC_F90_LIB_M]
  use xc_f90_lib_m ! this is the double-precision version
------^
atomic.F90(291): error #6457: This derived type name has not been
declared.   [XC_F90_POINTER_T]
  type(xc_f90_pointer_t) :: x_conf, c_conf
-------^
atomic.F90(292): error #6457: This derived type name has not been
declared.   [XC_F90_POINTER_T]
  type(xc_f90_pointer_t) :: x_info, c_info
-------^
atomic.F90(313): error #6404: This name does not have a type, and must have
an explicit type.   [X_CONF]
    call xc_f90_func_init(x_conf, x_info, XC_GGA_X_PBE, NSPIN)
--------------------------^
atomic.F90(313): error #6404: This name does not have a type, and must have
an explicit type.   [X_INFO]
    call xc_f90_func_init(x_conf, x_info, XC_GGA_X_PBE, NSPIN)
----------------------------------^
atomic.F90(313): error #6404: This name does not have a type, and must have
an explicit type.   [XC_GGA_X_PBE]
    call xc_f90_func_init(x_conf, x_info, XC_GGA_X_PBE, NSPIN)
------------------------------------------^
atomic.F90(314): error #6404: This name does not have a type, and must have
an explicit type.   [C_CONF]
    call xc_f90_func_init(c_conf, c_info, XC_GGA_C_PBE, NSPIN)
--------------------------^
atomic.F90(314): error #6404: This name does not have a type, and must have
an explicit type.   [C_INFO]
    call xc_f90_func_init(c_conf, c_info, XC_GGA_C_PBE, NSPIN)
----------------------------------^
atomic.F90(314): error #6404: This name does not have a type, and must have
an explicit type.   [XC_GGA_C_PBE]
    call xc_f90_func_init(c_conf, c_info, XC_GGA_C_PBE, NSPIN)
------------------------------------------^
atomic.F90(316): error #6404: This name does not have a type, and must have
an explicit type.   [XC_LDA_X]
    call xc_f90_func_init(x_conf, x_info, XC_LDA_X, NSPIN)
------------------------------------------^
atomic.F90(319): error #6404: This name does not have a type, and must have
an explicit type.   [XC_LDA_C_PZ]
      call xc_f90_func_init(c_conf, c_info, XC_LDA_C_PZ, NSPIN)
--------------------------------------------^
atomic.F90(321): error #6404: This name does not have a type, and must have
an explicit type.   [XC_LDA_C_PW]
      call xc_f90_func_init(c_conf, c_info, XC_LDA_C_PW, NSPIN)
--------------------------------------------^
compilation aborted for atomic_oct.f90 (code 1)
make[3]: *** [atomic.o] Error 1
make[3]: Leaving directory
`/n/Aspuru_Lab/Users/olivares/octopus/3.2/octopus-3.2.0/src/species'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory
`/n/Aspuru_Lab/Users/olivares/octopus/3.2/octopus-3.2.0/src'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory
`/n/Aspuru_Lab/Users/olivares/octopus/3.2/octopus-3.2.0'
make: *** [all] Error 2


Sincerely,
Roberto

-- 
Roberto Olivares-Amaya
Aspuru-Guzik Group
Dept. of Chemistry and Chemical Biology
Harvard University
http://aspuru.chem.harvard.edu
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