| 查看: 4701 | 回复: 29 | ||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||
[交流]
【求助】求详细的PWscf并行编译过程（越详细越好，包括各种环境和参数的设置，及软件�
|
||||
| 大家好，我按照有关PWscf并行编译的过程在机群上并行编译了PWscf，没有出现错误，并行环境也检测没问题。但计算的时候发现并没有并行。我不懂这个，发现不了到底错在哪里了。想求教一个详细的编译过程，越详细越好，请各位帮帮我，谢谢了。。。 |
回复此楼» 收录本帖的淘帖专辑推荐
 pwscf |
» 猜你喜欢
天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人）
已经有11人回复
-
表哥与省会女结婚，父母去帮带孩子被省会女气回家生重病了
已经有9人回复
-
AI 太可怕了，写基金时，提出想法，直接生成的文字比自己想得深远，还有科学性
已经有10人回复
-
同年申请2项不同项目，第1个项目里不写第2个项目的信息，可以吗
已经有10人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有11人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有11人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- PWSCF中如何填写基本的参数
已经有9人回复
- 【求助】pwscf计算中的warning要紧吗？如何消除呢？
已经有9人回复
- 【求助】求助pwscf一些参数的物理意义和设定经验
已经有13人回复
- 【求助】关于PWscf在机群上并行的问题
已经有15人回复
- 【求助】pwscf并行
已经有7人回复
- 【求助】利用abinit或pwscf软件在单机上可以计算半导体材料的哪些性质?
已经有8人回复
- 【求助】关于PWSCF介电常数和声子谱的计算
已经有7人回复
- 【讨论】讨论使用vasp超软赝势参数生成pwscf超软赝势文件的可行性
已经有6人回复
» 抢金币啦！回帖就可以得到:
-
西湖大学2026年秋季入学物理学、光学、电子信息方向博士生有名额速来！！！
+2/270
-
西湖大学2026年秋季入学物理学、光学、电子信息方向博士生有名额速来！！！
+2/262
-
中国石油大学（华东）吴传德教授团队（国家杰青）2026硕、博招生
+2/208
-
石河子大学化学化工学院CJ学者领衔分子炼油团队招收博士、硕士。【接收调剂】
+1/89
-
江西理工大学联合中国科学院赣江创新研究院招收2026级博士研究生
+1/82
-
坐标广州，征女友
+2/76
-
感谢小木虫的缘分
+1/38
-
罗格斯大学纽瓦克校区(Rutgers-Newark) 招收 PHD，计算材料物理方向
+1/37
-
北京工业大学化生学院青年教师或“青年优秀人才”招聘启事
+1/35
-
澳大利亚麦考瑞大学(Macquarie University)国际博士硕士全额奖学金-计算机-26年中开学
+1/34
-
同济大学脑机智能团队脑机接口方向招生招聘
+1/27
-
大叔征婚
+1/24
-
香港中文大学（深圳）陈筱萌 课题组招生公告（博士 / 博后 / 硕士 / RA）
+1/15
-
电子科技大学李世彬课题组招聘传感器方向博士及博士后
+1/14
-
中科院深圳先进技术研究院招联培学生 -- 多中心大队列数据已就绪，助你快车道产出成果
+1/10
-
上海工程技术大学张培磊教授团队招收博士生
+1/9
-
澳门大学生物医学影像实验室诚招博士生（2026秋季入学）
+1/8
-
广东省环境科学研究院招聘高分辨质谱方向博士一名
+1/7
-
澳科大药诚招2026年秋季药剂学/生物材料硕士研究生
+1/4
-
斯德哥尔摩 DigitalFuture 博士后奖学金机会！
+1/2
|
麻烦看看我的make.sys文件，是不是有什么问题？ # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c .f .f90 # most fortran compilers can directly preprocess c-like directives: use # $(MPIF90) $(F90FLAGS) -c $< # if explicit preprocessing by the C preprocessor is needed, use: # $(CPP) $(CPPFLAGS) $< -o $*.F90 # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o # remember the tabulator in the first column !!! .f90.o: $(MPIF90) $(F90FLAGS) -c $< # .f.o and .c.o: do not modify .f.o: $(F77) $(FFLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # FDFLAGS = as DFLAGS, for the f90 compiler # See include/defs.h.README for a list of options and their meaning # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA FDFLAGS = $(DFLAGS) # IFLAGS = how to locate directories where files to be included are # In most cases, IFLAGS = -I../include IFLAGS = -I../include # MOD_FLAGS = flag used by f90 compiler to locate modules # Each Makefile defines the list of needed modules in MODFLAGS MOD_FLAG = -I # Compilers: fortran-90, fortran-77, C # If a parallel compilation is desired, MPIF90 should be a fortran-90 # compiler that produces executables for parallel execution using MPI # (such as for instance mpif90, mpf90, mpxlf90,...); # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) # If you have a parallel machine but no suitable candidate for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS # and to specify the location of MPI libraries in MPI_LIBS MPIF90 = mpif90 #F90 = ifort CC = icc F77 = ifort # C preprocessor and preprocessing flags - for explicit preprocessing, # if needed (see the compilation rules above) # preprocessing flags must include DFLAGS and IFLAGS CPP = cpp CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) # compiler flags: C, F90, F77 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O2 -assume byterecl -g -traceback # compiler flags without optimization for fortran-77 # the latter is NEEDED to properly compile dlamch.f, used by lapack FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpif90 LDFLAGS = LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI # If you have nothing better, use the local copy : # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a # BLAS_LIBS_SWITCH = internal BLAS_LIBS = -lblas BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a # LAPACK_LIBS_SWITCH = internal # The following lapack libraries will be available in flib/ : # ../flib/lapack.a : contains all needed routines # ../flib/lapack_atlas.a: only routines not present in the Atlas library # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = -llapack LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = # For parallel execution, the correct path to MPI libraries must # be specified in MPI_LIBS (except for IBM if you use mpxlf) MPI_LIBS = # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # pgplot libraries (used by some post-processing tools) PGPLOT_LIBS = # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv AR = ar ARFLAGS = ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify FLIB_TARGETS = all LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a ../Multigrid/mglib.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) # topdir for linking espresso libs with plugins TOPDIR = /home/software/PW/PW1/espresso-4.2 |
22楼2010-12-07 17:24:32
2楼2010-12-05 23:03:08
|
mpif90 -o gww.x \ gww.o basic_structures.o compact_product.o create_hf.o create_quasi_particle.o energies_gww.o expansion.o fft_gw.o fit_multipole.o fit_polynomial.o go_dressed_w.o go_exchange.o go_fft.o go_green.o go_polarization.o green_function.o gv_time.o input_gw.o para_gww.o polarization.o read_data_pw.o remainder.o self_energy.o self_energy_storage.o start_end.o times_gw.o vcprim.o ../../Modules/libqemod.a ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a ../../flib/ptools.a ../../Multigrid/mglib.a -lmkl_lapack -L/home/software/intel/mkl/8.0/lib/em64t/ -lguide -lmkl -llapack -lvml ../minpack/minpacklib.a ( cd ../../bin; ln -fs ../GWW/gww/gww.x . ) mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -I../../include -I../../iotk/src -I../../Modules -I../../EE -I../pw4gww -I. -c gww_fit.f90 mpif90 -o gww_fit.x \ gww_fit.o basic_structures.o compact_product.o create_hf.o create_quasi_particle.o energies_gww.o expansion.o fft_gw.o fit_multipole.o fit_polynomial.o go_dressed_w.o go_exchange.o go_fft.o go_green.o go_polarization.o green_function.o gv_time.o input_gw.o para_gww.o polarization.o read_data_pw.o remainder.o self_energy.o self_energy_storage.o start_end.o times_gw.o vcprim.o ../../Modules/libqemod.a ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a ../../flib/ptools.a ../../Multigrid/mglib.a -lmkl_lapack -L/home/software/intel/mkl/8.0/lib/em64t/ -lguide -lmkl -llapack -lvml ../minpack/minpacklib.a ( cd ../../bin; ln -fs ../GWW/gww/gww_fit.x . ) make[2]: Leaving directory `/home/software/PW/PW1/espresso-4.2/GWW/gww' make[1]: Leaving directory `/home/software/PW/PW1/espresso-4.2/GWW' if test -d TDDFPT ; then \ ( cd TDDFPT ; if test "make" = "" ; then make TLDEPS= all ; \ else make TLDEPS= all ; fi ) ; fi 请各位看看，这是什么原因？ |
3楼2010-12-06 10:53:52
4楼2010-12-06 10:55:57