| 查看: 592 | 回复: 1 | |||
[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？ |
回复此楼» 猜你喜欢
内蒙古大学青年长江学者王蕾教授课题组2026年博士招聘，2-3人
已经有13人回复
-
多相催化-2026年CSC博士及洪堡合作博士后招生！
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有86人回复
-
中国地质大学（武汉）—国家级青年人才杨明教授组-招收博士-新能源材料化学及催化材料
已经有32人回复
-
求光催化产过氧化氢的PPT ！！！毕业答辩需要
已经有1人回复
-
湖南大学招收锂离子电池、离子液体、高分子与凝胶材料、电催化方向博士生多名
已经有5人回复
-
关于五水硝酸铋还原得到单质铋的问题
已经有1人回复
-
山东省青年基金什么时候拨款
已经有34人回复
-
CES投稿
已经有1人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 反应溶剂中有水，反应过程有无机盐生成，怎样后处理去掉无机盐和水
已经有24人回复
- 求 石油加工工艺总流程图 急用
已经有16人回复
- 请教GROMACS安装
已经有8人回复
- 求答：怎样找到一份不错的工作呢？
已经有27人回复
- gaussian09 linux安装问题
已经有5人回复
- DALTON TRANSACTIONS杂志投稿
已经有6人回复
- Dalton2011并行编译详记
已经有33人回复
- 流化床顶喷制粒仪器怎样安装？
已经有7人回复
- MATLAB安装后出现一堆java的问题
已经有12人回复
- 【求助】vasp并行安装mpich2的错误
已经有10人回复
- 请教博士毕业想留校的流程是怎样的
已经有19人回复
- 【原创+分享】dalton-2.0的编译配置
已经有12人回复
wuy069
铁杆木虫 (正式写手)
- 应助: 20 (小学生)
- 金币: 7921.9
- 散金: 15
- 红花: 10
- 帖子: 506
- 在线: 549.1小时
- 虫号: 760723
- 注册: 2009-04-30
- 性别: GG
- 专业: 理论和计算化学
★
小木虫(金币+0.5):给个红包，谢谢回帖
小木虫(金币+0.5):给个红包，谢谢回帖
|
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 |
2楼2011-07-04 18:09:40