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[第一性原理] SSAdNDP怎么使用 必须得vasp4.6吗

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发表于 2018-10-24 14:29:44 | 显示全部楼层 |阅读模式
我用的5.4.1版本vasp打了补丁能算NBO,但是NBO用的projection输出的文件,SSAdNDP似乎不能用,总是报错,SSAdNDP里的补丁文件是vasp.4.6版本的完全不能用,手动都没法打补丁。我感觉软件编译没问题,是必须用打过补丁的vasp.4.6才能算SSAdNDP吗?

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发表于 2018-10-24 14:30:11 | 显示全部楼层

我也做过相同的测试,根据patch文件手动补5.4版本,最后还是失败了。最后发现只能在4.6上好使,又不总是用它,只是用它跑NBO,能用所以最后就没再折腾了
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发表于 2018-10-24 14:30:36 | 显示全部楼层
Please report bugs, any feedback or questions by e-mail: timur.galeev@aggiemail.usu.edu
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发表于 2018-10-24 14:30:53 | 显示全部楼层
vasp5的版本有些输出文件的格式变了,很可能会出问题
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发表于 2018-10-24 14:31:12 | 显示全部楼层
你可以用另一个版本:http://schmidt.chem.wisc.edu/nbosoftware
能够支持到VASP5.4
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 楼主| 发表于 2018-10-24 14:31:44 | 显示全部楼层
心尖上的刺青 发表于 2018-10-24 14:31
你可以用另一个版本:http://schmidt.chem.wisc.edu/nbosoftware
能够支持到VASP5.4

这个只能看到双键吧,这个我试过可以
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 楼主| 发表于 2018-10-24 14:32:01 | 显示全部楼层
顾我安稳 发表于 2018-10-24 14:30
我也做过相同的测试,根据patch文件手动补5.4版本,最后还是失败了。最后发现只能在4.6上好使,又不总是用 ...

我单机编译vasp.4.6遇到各种问题,我是在集群上装的,没有root权限
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发表于 2018-10-24 14:32:38 | 显示全部楼层
戎马书生 发表于 2018-10-24 14:32
我单机编译vasp.4.6遇到各种问题,我是在集群上装的,没有root权限

集群,单机,有没有root权限都没有关系,都可以安。只不过高版本的inel编译器需要对makefile做一点小的改动罢了
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 楼主| 发表于 2018-10-24 14:32:57 | 显示全部楼层
滴墨成殇 发表于 2018-10-24 14:32
集群,单机,有没有root权限都没有关系,都可以安。只不过高版本的inel编译器需要对makefile做一点小的改 ...

编译器我装了2011和2018两个版本,折腾的半天,没搞明白
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 楼主| 发表于 2018-10-24 14:33:40 | 显示全部楼层
滴墨成殇 发表于 2018-10-24 14:32
集群,单机,有没有root权限都没有关系,都可以安。只不过高版本的inel编译器需要对makefile做一点小的改 ...

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.0)
# the followin compiler versions have been tested
# 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code)
# presently we recommend version 7.1 or 7.0, since these
# releases have been used to compile the present code versions
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed on the machine
# there are several options:
# 1) very slow but works:
#   retrieve the lapackage from ftp.netlib.org
#   and compile the blas routines (BLAS/SRC directory)
#   please use g77 or f77 for the compilation. When I tried to
#   use pgf77 or pgf90 for BLAS, VASP hang up when calling
#   ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
#     http://developer.intel.com/software/products/mkl/
#   this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
#     http://math-atlas.sourceforge.net/
#   you certainly need atlas on the Athlon, since the  mkl
#   routines are not optimal on the Athlon.
#   If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
#   Kazushige Goto's BLAS
#   http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)


#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#  CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
#  CPP_   =  /udata/zxhu/opt/intel/composer_xe_2011_sp1.6.233/bin
#
#  SUSE X.X, maybe some Red Hat distributions:

CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf             charge density   reduced in X direction
# wNGXhalf            gamma point only reduced in X direction
# avoidalloc          avoid ALLOCATE if possible
# IFC                 work around some IFC bugs
# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)
#-----------------------------------------------------------------------

#CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
#         -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
#         -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------

FFLAGS =  -names lowercase -assume byterecl -heap-arrays 64

#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK  SSE1 optimization,  but also generate code executable on all mach.
#       xK improves performance somewhat on XP, and a is required in order
#       to run the code on older Athlons as well
# -xW   SSE2 optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------

OFLAG=-O3 -xW -tpp7

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =

OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)


#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with the libgoto library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= /udata/zxhu/opt/Linux_P4SSE2/lib
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path might point to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
BLAS= -L/udata/zxhu/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64  -lpthread -lmkl_core -lmkl_sequential

# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread

# even faster Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS=  /opt/libs/libgoto/libgoto_p4_512-r0.6.so

# LAPACK, simplest use vasp.4.lib/lapack_double
#LAPACK= ../vasp.4.lib/lapack_double.o

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack
LAPACK= -L/udata/zxhu/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lpthread -lmkl_core -lmkl_sequential

#-----------------------------------------------------------------------

LIB  = -L../vasp.4.lib -ldmy \
     ../vasp.4.lib/linpack_double.o $(LAPACK) \
     $(BLAS)

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