 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 查看: 2258 | 回復: 14 | ||
chenjfeng新蟲 (初入文壇)
|
[求助]
PWscf 安裝運行問題 已有1人參與
|
|
|
各位蟲友，我在集群node1上編譯編譯了pw.x 但運行不了出現(xiàn)如下情況 Checking atom-lsda...0 - <NO ERROR MESSAGE> : Could not convert index 1140850688 into a pointer The index may be an incorrect argument. Possible sources of this problem are a missing "include 'mpif.h'", a misspelled MPI object (e.g., MPI_COM_WORLD instead of MPI_COMM_WORLD) or a misspelled user variable for an MPI object (e.g., com instead of comm). [0] Aborting program ! [0] Aborting program! FAILED with error condition! Input: atom-lsda.in, Output: atom-lsda.out, Reference: atom-lsda.ref Aborting 求解釋，求解決…… 如能順利解決，愿奉金幣…… |
回復此樓» 猜你喜歡
0856材料專碩353求調(diào)劑
已經(jīng)有3人回復
-
279分求調(diào)劑 一志愿211
已經(jīng)有13人回復
-
材料學學碩080502 337求調(diào)劑-一志愿華中科技大學
已經(jīng)有5人回復
-
085601調(diào)劑 358分
已經(jīng)有4人回復
-
0856 271求調(diào)劑
已經(jīng)有3人回復
-
能源材料化學課題組招收碩士研究生8-10名
已經(jīng)有15人回復
-
一志愿西安交通大學材料工程專業(yè) 282分求調(diào)劑
已經(jīng)有9人回復
-
一志愿重慶大學085700資源與環(huán)境總分308求調(diào)劑
已經(jīng)有6人回復
-
268求調(diào)劑
已經(jīng)有7人回復
-
302求調(diào)劑
已經(jīng)有11人回復
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- PWSCF在用make all編譯時出錯
已經(jīng)有9人回復
- abinit軟件安裝步驟（親測）
已經(jīng)有16人回復
- 關(guān)于VS2010安裝的問題
已經(jīng)有6人回復
- 求助elk并行編譯！
已經(jīng)有5人回復
- 編譯pwscf提示找不到F77的庫
已經(jīng)有10人回復
- Pwscf編譯出錯
已經(jīng)有4人回復
- mpirun并行運行問題
已經(jīng)有3人回復
- 安裝lammps并行編譯時 出現(xiàn)的問題
已經(jīng)有5人回復
- pwscf并行計算時總是隔一段時間重新開始
已經(jīng)有5人回復
- 運行已經(jīng)編譯好的資源：vasp52opt.rar 出現(xiàn)并行不能用的問題！
已經(jīng)有3人回復
- opnempi安裝問題
已經(jīng)有3人回復
- openmpi安裝問題
已經(jīng)有17人回復
- cp2k并行編譯出錯
已經(jīng)有3人回復
- [求助]PWscf安裝
已經(jīng)有11人回復
- 【分享】PWscf 4.3正式版發(fā)布
已經(jīng)有18人回復
- 【求助】pwgui安裝
已經(jīng)有21人回復
- 【求助】安裝abinit-6.2.3出現(xiàn)的新問題？請教
已經(jīng)有5人回復
liqizuiyang
木蟲 (著名寫手)
- 應助: 59 (初中生)
- 金幣: 6859.5
- 散金: 261
- 紅花: 94
- 帖子: 2093
- 在線: 708.9小時
- 蟲號: 2366686
- 注冊: 2013-03-21
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
|
貼幾個cpnfigure，樓主參考下： 1. 集群，LFS任務(wù)調(diào)度系統(tǒng)，intelmpi，F(xiàn)FTW-3.3.4，MKL，靜態(tài)鏈接 export MPIF90=mpiifort export F77=ifort export F90=ifort export FC=ifort export CFLAGS=-O2 export FCFLAGS=-O2 export FFLAGS=-O2 export MKLDIR=$HOME/lib/mkl-13.0.080 ./configure \ BLAS_LIBS="-Wl,--start-group $MKLDIR/libmkl_intel_lp64.a $MKLDIR/libmkl_sequential.a $MKLDIR/libmkl_core.a -Wl,--end-group" \ SCALAPACK_LIBS="-Wl,--start-group $MKLDIR/libmkl_scalapack_lp64.a $MKLDIR/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group" \ FFT_LIBS="$HOME/lib/fftw-3.3.4/lib/libfftw3.a" 2. 天河1A，默認mpi，F(xiàn)FTW-3.3.4，MKL，靜態(tài)鏈接 export MPIF90=mpif90 export F90=ifort export F77=ifort export FC=ifort export CFLAGS=-O2 export FFLAGS=-O2 export FCFLAGS=-O2 export MKL_LIB_PATH=/opt/intel/composer_xe_2013.0.079/mkl/lib/intel64 export FFT_LIB_PATH=$HOME/lib/fftw-3.3.4/lib ./configure \ BLAS_LIBS="-Wl,--start-group \ $MKL_LIB_PATH/libmkl_intel_lp64.a \ $MKL_LIB_PATH/libmkl_sequential.a \ $MKL_LIB_PATH/libmkl_core.a \ -Wl,--end-group" \ SCALAPACK_LIBS="-Wl,--start-group \ $MKL_LIB_PATH/libmkl_scalapack_lp64.a \ $MKL_LIB_PATH/libmkl_blacs_intelmpi_lp64.a \ -Wl,--end-group" \ FFT_LIBS="$FFT_LIB_PATH/libfftw3.a" 3. 單節(jié)點，openmpi + MKL + FFTW，動態(tài)鏈接 export MPIF90=mpif90 export F90=ifort export F77=ifort export FC=ifort export CFLAGS=-O2 export FCFLAGS=-O2 export FFLAGS=-O2 ./configure FFT_LIBS="$HOME/code/fftw-3.3.4/lib/libfftw3.a" |
13樓2015-01-19 14:11:49
2樓2015-01-16 21:23:00
516518
銅蟲 (小有名氣)
- 應助: 0 (幼兒園)
- 金幣: 1089.5
- 散金: 3
- 紅花: 17
- 帖子: 65
- 在線: 64.7小時
- 蟲號: 245871
- 注冊: 2006-04-29
- 專業(yè): 光譜分析
3樓2015-01-17 05:19:48
chenjfeng
新蟲 (初入文壇)
- 應助: 0 (幼兒園)
- 金幣: 107.5
- 帖子: 9
- 在線: 11.9小時
- 蟲號: 3196052
- 注冊: 2014-05-10
- 專業(yè): 其他無機非金屬材料
|
是并行版本 安裝時，直接./configure, make沒有成功。修改make.sys 修改前 SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 修改后 SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 以下是make.sys 求指導…… *************************************************************** # 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 $< # topdir for linking espresso libs with plugins TOPDIR = /public/home/cl_hqk/cjf/software/espresso-5.1.1 # 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 # MANUAL_DFLAGS = additional precompilation option(s), if desired # You may use this instead of tweaking DFLAGS and FDFLAGS # BEWARE: will not work for IBM xlf! Manually edit FDFLAGS MANUAL_DFLAGS = DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS) FDFLAGS = $(DFLAGS) $(MANUAL_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 -C -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 # compiler flag needed by some compilers when the main is not fortran # Currently used for Yambo FFLAGS_NOMAIN = -nofor_main # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpif90 LDFLAGS = -static-intel 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 = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a # LAPACK_LIBS_SWITCH = internal # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = LAPACK_LIBS_SWITCH = external ELPA_LIBS_SWITCH = disabled SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 # 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 = # 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 LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS) # wget or curl - useful to download from network WGET = wget -O # Install directory PREFIX = $(INSTALLDIR) |
4樓2015-01-17 09:10:14
5樓2015-01-17 09:47:46
516518
銅蟲 (小有名氣)
- 應助: 0 (幼兒園)
- 金幣: 1089.5
- 散金: 3
- 紅花: 17
- 帖子: 65
- 在線: 64.7小時
- 蟲號: 245871
- 注冊: 2006-04-29
- 專業(yè): 光譜分析
6樓2015-01-17 11:30:36
chenjfeng
新蟲 (初入文壇)
- 應助: 0 (幼兒園)
- 金幣: 107.5
- 帖子: 9
- 在線: 11.9小時
- 蟲號: 3196052
- 注冊: 2014-05-10
- 專業(yè): 其他無機非金屬材料
7樓2015-01-18 16:02:22
chenjfeng
新蟲 (初入文壇)
- 應助: 0 (幼兒園)
- 金幣: 107.5
- 帖子: 9
- 在線: 11.9小時
- 蟲號: 3196052
- 注冊: 2014-05-10
- 專業(yè): 其他無機非金屬材料
8樓2015-01-18 16:16:31
516518
銅蟲 (小有名氣)
- 應助: 0 (幼兒園)
- 金幣: 1089.5
- 散金: 3
- 紅花: 17
- 帖子: 65
- 在線: 64.7小時
- 蟲號: 245871
- 注冊: 2006-04-29
- 專業(yè): 光譜分析
9樓2015-01-18 16:57:19
chenjfeng
新蟲 (初入文壇)
- 應助: 0 (幼兒園)
- 金幣: 107.5
- 帖子: 9
- 在線: 11.9小時
- 蟲號: 3196052
- 注冊: 2014-05-10
- 專業(yè): 其他無機非金屬材料
10樓2015-01-18 18:13:16
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 chenjfeng 的主題更新
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 279分求調(diào)劑 一志愿211 +12 | chaojifeixia 2026-03-19 | 13/650 |
|
|---|---|---|---|---|
|
|
[考研] 316求調(diào)劑 +6 | 梁茜雯 2026-03-19 | 6/300 |
|
|
|
[考研] 303求調(diào)劑 +5 | 睿08 2026-03-17 | 7/350 |
|
|
[考研] 328求調(diào)劑，英語六級551，有科研經(jīng)歷 +4 | 生物工程調(diào)劑 2026-03-17 | 8/400 |
|
|
|
[考研] 278求調(diào)劑 +6 | 煙火先于春 2026-03-17 | 6/300 |
|
|
|
[考研] 280求調(diào)劑 +7 | 咕嚕曉曉 2026-03-18 | 8/400 |
|
|
|
[考研] 一志愿 西北大學 ，070300化學學碩，總分287，雙非一本，求調(diào)劑。 +3 | 晨昏線與星海 2026-03-18 | 3/150 |
|
|
|
[考研] 308求調(diào)劑 +3 | 阿姐阿姐家啊 2026-03-18 | 3/150 |
|
|
|
[考研] 330求調(diào)劑 +4 | 小材化本科 2026-03-18 | 4/200 |
|
|
|
[考研] 一志愿中南化學（0703）總分337求調(diào)劑 +8 | niko- 2026-03-19 | 9/450 |
|
|
|
[考研] 一志愿武理材料工程348求調(diào)劑 +3 | ￣^￣゜汗 2026-03-19 | 4/200 |
|
|
|
[考研] 一志愿南理工085701環(huán)境302求調(diào)劑院校 +3 | 葵梓衛(wèi)隊 2026-03-20 | 3/150 |
|
|
|
[考研] 工科材料085601 279求調(diào)劑 +7 | 困于星晨 2026-03-17 | 9/450 |
|
|
|
[考博] 申博26年 +3 | 八6八68 2026-03-19 | 3/150 |
|
|
|
[考研] 085600材料與化工求調(diào)劑 +6 | 緒幸與子 2026-03-17 | 6/300 |
|
|
|
[考研] 【同濟軟件】軟件（085405）考研求調(diào)劑 +3 | 2026eternal 2026-03-18 | 3/150 |
|
|
|
[考研] 304求調(diào)劑 +12 | 小熊joy 2026-03-14 | 13/650 |
|
|
|
[考研]
 0854，計算機類招收調(diào)劑
+3
|
胡辣湯放糖 2026-03-15 | 6/300 |
|
|
|
[考研] 304求調(diào)劑 +3 | 曼殊2266 2026-03-14 | 3/150 |
|
|
|
[考研] 085601材料工程315分求調(diào)劑 +3 | yang_0104 2026-03-15 | 3/150 |
|