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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » ADF/Dalton » Dalton的安装流程是怎样的
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vallen

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[交流] Dalton的安装流程是怎样的 已有1人参与

我按手册上的 步骤安装后 测试 怎么出错呢
是不是需要设置什么东西？
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1楼 2011-06-11 12:41:05
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wuy069

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我现在可以给你发个dalton管理员发的，但我不负责解答，我现在看到它就烦；
Response to: [dalton-users] Re: dalton compiling with openmpi-1.4.2 (quartarolo@unical.it)
Date: Sun, 03 Apr 2011 08:48:59 +0200
From: Jan Mach?ek <jmach@iic.cas.cz>
Content-Type: multipart/mixed;
boundary="------------000304070309030601060303"
Subject: [dalton-users] Re: dalton compiling with openmpi-1.4.2

Dne 30.3.2011 22:49, quartarolo@unical.it p?e:
> Dear Dalton users,
> first of all, I'm grateful for the answers (of Hans,Jeff,Jan and Juan)
> to my problem (better late than never).
> I also added to FFlags in Makefile.config the option
> -fsecond-underscore (see
> the discussion at
> https://listearkiv.uio.no/listea ... o.no&msgNo=1058
> and related posts),
>
> But after recompiling, I still get the following error:
> sirius/libsirius.a(sirtra.o): In function `nxth2d_':
> sirtra.F.text+0x6c2): undefined reference to `n_nxth2d_'
> ...

  I am sorry for replying again with a delay. I have chronic problems organising my time; due to them I use Dalton just sporadically and have not compiled its new installation for quite a long time.
  I nevertheless have managed to compile Dalton on a relatively recent hardware using relatively recent open source tools. I attach the two versions of Makefile.config, one for the serial version, the other for the paralel one. Compiling first with the paralel Makefile.config, then with the serial one I have got both binaries along each other (the dalton.x binary produced with the paralel settings depends on mpi libraries, but the serial compilation does not overwrite the dalpar.x
binary).
  Due to the age of Dalton 2.0, I had to edit the generated
Makefile.conf by hand. The basic principle is: Say godbye to F77. Since the time of the Dalton 2.0 release, gcc has abandoned g77 in favor of gfortran, a more modern F90 compiler; among other things, underscoring conventions have changed. Usually, removing options referencing g77, f77 or f2c, as well as those referencing underscoring directly, adjusts the code to gfortran well.
  In my Makefile.config files, there are some settings specific to my system, more or less arbitrary or, perhaps, even some wrong choices that did not manifest by a fatal crash. Definitely the -march=native option in compiler flags is architecture dependent, as well as entirely optional; native should work for all architectures, but only with recent
gcc, I am not sure since what version.

  Good luck compiling.
            Jan Mach?ek

ARCH        = linux
#
#
CPPFLAGS      = -DVAR_GFORTRAN -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=128000000' -D'INSTALL_MMWORK=128000000' -D_FILE_OFFSET_BITS=64 -DVAR_MPI -DGFORTRAN=432 -DIMPLICIT_NONE -DINSTALL_BASDIR='"/home/jmach/src/dalton-2.0-cam/basis/"'
F77           = mpif90
CC            = mpicc
LOADER        = mpif90
RM            = rm -f
FFLAGS        = -march=native -O3 -ffast-math -funroll-loops -ftree-vectorize -fno-range-check
SAFEFFLAGS    = -march=native -O3 -ffast-math -funroll-loops -ftree-vectorize -fno-range-check
CFLAGS        = -march=native -O3 -ffast-math -funroll-loops -ftree-vectorize -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1
INCLUDES      = -I../include -I/usr/include
LIBS          = -L/usr/lib64 -llapack -lblas -latlas -lpthread
INSTALLDIR    = /home/jmach/src/dalton-2.0-cam/bin
PDPACK_EXTRAS = linpack.o eispack.o gp_zlapack.o
GP_EXTRAS     =
AR            = ar
ARFLAGS       = rvs
# flags for ftnchek on Dalton /hjaaj
CHEKFLAGS  = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet  -noargumants -arguments=number  -usage=var-unitialized
# -usage=var-unitialized:arg-const-modified:arg-alias
# -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
#
default : linuxparallel.x
SAFE2_FFLAGS = $(FFLAGS)
#
# Parallel initialization
#
MPI_INCLUDE_DIR = -I/usr/include
MPI_LIB_PATH    = -L/usr/lib
MPI_LIB         = -lmpi
#
#
# Suffix rules
# hjaaj Oct 04: .g is a "cheat" suffix, for debugging.
#               'make x.g' will create x.o from x.F or x.c with -g debug flag set.
#
.SUFFIXES : .F .c .o .i .g .s

.F.o:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.F.i:
        $(F77) $(INCLUDES) $(CPPFLAGS) -E $*.F > $*.i

.F.g:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -g -c $*.F

.F.s:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -S -g -c $*.F

.c.o:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

.c.i:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -E $*.c > $.i

.c.g:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -g -c $*.c

.c.s:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -S -g -c $*.c

ARCH        = linux
#
#
CPPFLAGS      = -DVAR_GFORTRAN -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=128000000' -D'INSTALL_MMWORK=128000000' -D_FILE_OFFSET_BITS=64 -DGFORTRAN=432 -DIMPLICIT_NONE -DINSTALL_BASDIR='"/home/jmach/src/dalton-2.0-cam/basis/"'
F77           = gfortran
CC            = gcc
LOADER        = gfortran
RM            = rm -f
FFLAGS        = -march=native -O3 -ffast-math -funroll-loops -ftree-vectorize -fno-range-check
SAFEFFLAGS    = -march=native -O3 -ffast-math -funroll-loops -ftree-vectorize -fno-range-check
CFLAGS        = -march=native -O3 -ffast-math -funroll-loops -ftree-vectorize -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1
INCLUDES      = -I../include
LIBS          = -L/usr/lib64 -llapack -lblas -latlas -lpthread
INSTALLDIR    = /home/jmach/src/dalton-2.0-cam/bin
PDPACK_EXTRAS = linpack.o eispack.o gp_zlapack.o
GP_EXTRAS     =
AR            = ar
ARFLAGS       = rvs
# flags for ftnchek on Dalton /hjaaj
CHEKFLAGS  = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet  -noargumants -arguments=number  -usage=var-unitialized
# -usage=var-unitialized:arg-const-modified:arg-alias
# -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
#
default : linux.x
SAFE2_FFLAGS = $(FFLAGS)
#
# Suffix rules
# hjaaj Oct 04: .g is a "cheat" suffix, for debugging.
#               'make x.g' will create x.o from x.F or x.c with -g debug flag set.
#
.SUFFIXES : .F .c .o .i .g .s

.F.o:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.F.i:
        $(F77) $(INCLUDES) $(CPPFLAGS) -E $*.F > $*.i

.F.g:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -g -c $*.F

.F.s:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -S -g -c $*.F

.c.o:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

.c.i:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -E $*.c > $.i

.c.g:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -g -c $*.c

.c.s:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -S -g -c $*.c
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2楼2011-07-04 18:09:40
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