[CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04

[Jadzia]

Dear Marco, 

sure, here is the file which our admin has used: 


# Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
#ACML_INC = $(ACMLPATH)/include
#ACML_LIB = $(ACMLPATH)/lib
#FFTW_INC = $(GCC_DIR)/fftw/3.3-gnu/include
#FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu/lib64
#LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/include
#LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-gnu/lib64
#LIBXC_INC = $(GCC_DIR)/libxc/2.2.2-gnu/include
#LIBXC_LIB = $(GCC_DIR)/libxc/2.2.2-gnu/lib64
#DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
-D__parallel -D__SCALAPACK
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
-ftree-vectorize -funroll-loops\
-mtune=native
# -I$(LIBINT_INC) -I$(LIBXC_INC)
# -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
LDFLAGS = $(FCFLAGS) -static-libgfortran
LIBS = -llapack -lblas /usr/lib/libscalapack-openmpi.a\
/usr/lib/x86_64-linux-gnu/libfftw3.a\
/usr/lib/libint2.a\
/usr/lib/libblas/libblas.a\
/usr/lib/lapack/liblapack.a
# /usr/lib/x86_64-linux-gnu/libxc.a\
# $(LIBINT_LIB)/libderiv.a\
# $(ACML_LIB)/libacml.a\
# $(LIBXC_LIB)/libxcf90.a\


Best wishes,
Jadzia




On Thursday, September 7, 2017 at 10:56:36 AM UTC+2, mark wrote:
>
> Dear Jadzia,
>
> sorry if I intrude in the conversation, but I'm having the same problem 
> compiling the 4.1 version. 
>
> I would appreciate if you attached your Makefile.
>
> Thank you in advance. 
>
> Marco
>
>
>
>
> On Thu, Sep 7, 2017 at 6:45 AM, Jadzia <c.go... at gmail.com <javascript:>> 
> wrote:
>
>> Dear Henrique, 
>>
>> not sure if you still need the binary, but I have attached you a 
>> popt-version of CP2K 4.1 which runs on Ubuntu 16.04 x86-64. 
>> You can download it here 
>> <https://drive.google.com/file/d/0B-Ij17NhUNZobVpONUNycEpaSnc/view?usp=sharing>. 
>> It is compressed with 7zip. I haven't built it by myself (our system admin 
>> did it). If you want to have the Makefile as well please let me know. 
>>
>> Hope this helps,
>> Jadzia
>>
>>
>>
>> On Wednesday, August 30, 2017 at 4:23:39 PM UTC+2, Henrique Junior wrote:
>>>
>>> Dear colleagues, I’m trying to compile CP2K 4.1 with CUDA and openMPI 
>>> 1.10 on a Ubuntu 16.04 box (that we use in our cluster). I’m using Fedora 
>>> and Red Hat/CentOS for more than a decade so, compiling in Debian-like 
>>> systems gets me stumbling until I figure out package names and little 
>>> differences so, I’d like to ask if someone could share a 
>>> “Linux-x86-64-gfortran.popt” that is Ubuntu 16.04 suited?
>>>
>>>
>>> Thank you so much
>>>
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>
>
> -- 
> Non importa che io vinca, l'importante è che tutti gli altri perdano...
>
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