 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1882 | 回復(fù): 4 | |||
| 當前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | |||
binggan1987鐵蟲 (小有名氣)
|
[交流]
集群安裝lammps心得體會，與大家共同學(xué)習 已有2人參與
|
||
|
由于集群系統(tǒng)崩潰，重裝2018版的lammps，一開始裝的fftw是3.3.7版本，編譯出現(xiàn)以下報錯： 錯誤提示： fft3d.o：在函數(shù)‘fft_3d’中： /home/tree/Software/lammps/src/Obj_mpi/../fft3d.cpp:151：對‘fftwf_execute_dft’未定義的引用 /home/tree/Software/lammps/src/Obj_mpi/../fft3d.cpp:214：對‘fftwf_execute_dft’未定義的引用 /home/tree/Software/lammps/src/Obj_mpi/../fft3d.cpp:277：對‘fftwf_execute_dft’未定義的引用 /home/tree/Software/lammps/src/Obj_mpi/../fft3d.cpp:151：對‘fftwf_execute_dft’未定義的引用 /home/tree/Software/lammps/src/Obj_mpi/../fft3d.cpp:214：對‘fftwf_execute_dft’未定義的引用 fft3d.o:/home/tree/Software/lammps/src/Obj_mpi/../fft3d.cpp:277: 跟著更多未定義的參考到 fftwf_execute_dft.............. 解決辦法： 發(fā)現(xiàn)是fftw問題，我重裝了老版本3.2.2的fftw，發(fā)現(xiàn)一次編譯通過。 fftw下載地址： ftp://ftp.fftw.org/pub/fftw/ 有相同問題的，可以借鑒一下 下面是make mpi文件 # mpi = MPI with its default compiler SHELL = /bin/sh # --------------------------------------------------------------------- # compiler/linker settings # specify flags and libraries needed for your compiler CC = /public/software/mpi/openmpi/intel/2.1.2/bin/mpicxx #修改的地方 CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M LINK = /public/software/mpi/openmpi/intel/2.1.2/bin/mpicxx #修改的地方 LINKFLAGS = -g -O LIB = SIZE = size ARCHIVE = ar ARFLAGS = -rc SHLIBFLAGS = -shared # --------------------------------------------------------------------- # LAMMPS-specific settings, all OPTIONAL # specify settings for LAMMPS features you will use # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings # see possible settings in Section 2.2 (step 4) of manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # MPI library # see discussion in Section 2.2 (step 5) of manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts # INC = path for mpi.h, MPI compiler settings # PATH = path for MPI library # LIB = name of MPI library MPI_INC = -I/public/software/mpi/openmpi/intel/2.1.2/include -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 #修改的地方 MPI_PATH = -L/public/software/mpi/openmpi/intel/2.1.2/lib #修改的地方 MPI_LIB = -lmpi #修改的地方 # FFT library # see discussion in Section 2.2 (step 6) of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = -DFFT_FFTW -I/public/software/fftw2/fftw/include #修改的地方 FFT_PATH = -L/public/software/fftw2/fftw/lib #修改的地方 FFT_LIB = -lfftw3 #修改的地方 # JPEG and/or PNG library # see discussion in Section 2.2 (step 7) of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library JPG_INC = JPG_PATH = JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section include Makefile.package.settings include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) # Path to src files vpath %.cpp .. vpath %.h .. # Link target $(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) $(SIZE) $(EXE) # Library targets lib: $(OBJ) $(EXTRA_LINK_DEPENDS) $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies depend : fastdep.exe $(SRC) @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 fastdep.exe: ../DEPEND/fastdep.c cc -O -o $@ $< sinclude .depend |
回復(fù)此樓» 本帖已獲得的紅花（最新10朵）
ruibingqilin» 猜你喜歡
伙伴們，祝我生日快樂吧
已經(jīng)有5人回復(fù)
-
274求調(diào)劑0856材料化工
已經(jīng)有10人回復(fù)
-
337一志愿華南理工0805材料求調(diào)劑
已經(jīng)有6人回復(fù)
-
（081700）化學(xué)工程與技術(shù)-298分求調(diào)劑
已經(jīng)有7人回復(fù)
-
材料與化工304求B區(qū)調(diào)劑
已經(jīng)有5人回復(fù)
-
NSFC申報書里申請人簡歷中代表性論著還需要在申報書最后的附件里面再上傳一遍嗎
已經(jīng)有9人回復(fù)
-
一志愿北京化工大學(xué)材料與化工296分求調(diào)劑
已經(jīng)有17人回復(fù)
-
0703化學(xué)一志愿211 總分320求調(diào)劑
已經(jīng)有3人回復(fù)
-
0703求調(diào)劑
已經(jīng)有6人回復(fù)
-
一志愿天津大學(xué)材料與化工275求調(diào)劑
已經(jīng)有22人回復(fù)
ruibingqilin
鐵蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 682.7
- 帖子: 285
- 在線: 152.6小時
- 蟲號: 1943683
- 注冊: 2012-08-17
- 性別: GG
- 專業(yè): 高分子材料結(jié)構(gòu)與性能
★
小木蟲: 金幣+0.5, 給個紅包，謝謝回帖
小木蟲: 金幣+0.5, 給個紅包，謝謝回帖
|
in文件如下，麻煩看看，謝謝！ # Find minimum energy fcc configuration # Mark Tschopp, 2010 # This requires the variable latconst to be input via the command line # e.g., lmp_win_no-mpi -var latconst 4 < calc_fcc_ver1.in # ---------- Initialize Simulation --------------------- clear units metal dimension 3 boundary p p p atom_style atomic atom_modify map array # ---------- Create Atoms --------------------- lattice fcc ${latconst} region box block 0 1 0 1 0 1 units lattice create_box 1 box lattice fcc ${latconst} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 1 box replicate 1 1 1 # ---------- Define Interatomic Potential --------------------- pair_style eam/alloy pair_coeff * * Al99.eam.alloy Al neighbor 2.0 bin neigh_modify delay 10 check yes # ---------- Define Settings --------------------- compute eng all pe/atom compute eatoms all reduce sum c_eng # ---------- Run Minimization --------------------- reset_timestep 0 fix 1 all box/relax iso 0.0 vmax 0.001 thermo 10 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms min_style cg minimize 1e-25 1e-25 5000 10000 variable natoms equal "count(all)" variable teng equal "c_eatoms" variable length equal "lx" variable ecoh equal "v_teng/v_natoms" print "Total energy (eV) = ${teng};" print "Number of atoms = ${natoms};" print "Lattice constant (Angstoms) = ${length};" print "Cohesive energy (eV) = ${ecoh};" print "All done!" |
5樓2019-02-12 14:52:08
ruibingqilin
鐵蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 682.7
- 帖子: 285
- 在線: 152.6小時
- 蟲號: 1943683
- 注冊: 2012-08-17
- 性別: GG
- 專業(yè): 高分子材料結(jié)構(gòu)與性能
3樓2019-02-12 11:51:10
binggan1987
鐵蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 50.4
- 散金: 1390
- 紅花: 5
- 帖子: 73
- 在線: 145.2小時
- 蟲號: 1475526
- 注冊: 2011-11-04
- 專業(yè): 工程熱物理相關(guān)交叉領(lǐng)域
4樓2019-02-12 13:12:40
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研]
一志愿天津大學(xué)材料與化工275求調(diào)劑
 10+5
|
穿只靴子 2026-03-07 | 22/1100 |
|
|---|---|---|---|---|
|
|
[考研] 290求調(diào)劑 +4 | ADT 2026-03-11 | 4/200 |
|
|
[考研] 0856化工原理 +5 | z2839474511 2026-03-10 | 5/250 |
|
|
|
[考研] 材料371求調(diào)劑 +7 | 鱷魚? 2026-03-11 | 9/450 |
|
|
|
[考研] 293求調(diào)劑，一志愿陜師大生物學(xué) +3 | ??????.?.??? 2026-03-09 | 3/150 |
|
|
|
[考研] 材料專碩288分求調(diào)劑 一志愿211 +3 | 在家想你 2026-03-11 | 3/150 |
|
|
|
[考研] 求調(diào)劑材料專碩293 +6 | 段_(:з」∠)_ 2026-03-10 | 6/300 |
|
|
|
[考研] 0817學(xué)碩華東區(qū)求調(diào)劑 +3 | 30660438 2026-03-08 | 3/150 |
|
|
|
[考研] 材料與化工 一志愿山大 321分 求調(diào)劑 +6 | 每天散步 2026-03-09 | 7/350 |
|
|
|
[基金申請] 面上項目還需要AI說明嗎？ +3 | liyundong 2026-03-08 | 3/150 |
|
|
|
[考研] 0703求調(diào)劑 +10 | c297914 2026-03-06 | 11/550 |
|
|
|
[考研] 求調(diào)劑，數(shù)一英一274分 +4 | 小菲會努力 2026-03-08 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +3 | 拾柒12。 2026-03-08 | 3/150 |
|
|
|
[考研] 301求調(diào)劑 +5 | 一二LV 2026-03-07 | 5/250 |
|
|
|
[考研] 求調(diào)劑，不管什么專業(yè)，我是可塑造的人才一枚，希望遇到知己老師撈撈我 +4 | 13102137290 2026-03-06 | 5/250 |
|
|
|
[考研] 306求調(diào)劑 +7 | Bahati 2026-03-05 | 7/350 |
|
|
|
[考研] 275求調(diào)劑 +4 | 大爆炸難民 2026-03-06 | 5/250 |
|
|
|
[考研] 材料與化工304求調(diào)劑 +7 | 邱gl 2026-03-05 | 10/500 |
|
|
|
[考研] 085602 293分求調(diào)劑 +3 | SivanNano. 2026-03-05 | 3/150 |
|
|
|
[考研] 材料調(diào)劑 +4 | L9370 2026-03-05 | 4/200 |
|