 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 查看: 2732 | 回復: 11 | ||||
[交流]
【求助】siesta3.0 安裝，錯誤一籮筐 已有6人參與
|
|
首先現(xiàn)安裝串行，ifort 10， mkl 10， 裝siesta，make通過， make clean ， make transiesta，出現(xiàn) m_forces.o m_stress.o m_eo.o m_spin.o m_gamma.o m_hsx.o m_fire.o get_target_stress.o fire_optim.o zm_fire_optim.o cell_fire_optim.o m_fire_para.o m_fire_mixing.o write_raw_efs.o m_iodm.o m_sparse.o kpoint_pdos.o nag.o pxf.o m_ts_options.o m_ts_aux_rout.o m_ts_kpoints.o m_ts_io.o m_ts_scattering.o m_ts_contour.o m_ts_electrode.o m_ts_in_siesta.o libfdf.a \ \ dc_lapack.a liblapack.a libblas.a `FoX/FoX-config --libs --wcml` dc_lapack.a liblapack.a libblas.a m_ts_aux_rout.o: In function `__m_ts_aux_rout__csolveg': /home/hu/software/siesta-3.0-rc1/Src/m_ts_aux_rout.F:344: undefined reference to `zgesv_' collect2: ld 返回 1 make: *** [transiesta] 錯誤 1 [hu@node02 trans]$ 個人以為與數(shù)據(jù)庫有關，轉裝blas，lapack。 安裝lapack-3.2時，出現(xiàn) Time for 1,000,000 SAXPY ops = 0.00 seconds *** Error: Time for operations was zero Including SECOND, time = 0.00 seconds Average time for SECOND = 0.00 milliseconds Time for 1,000,000 DAXPY ops = 0.00 seconds *** Error: Time for operations was zero Including DSECND, time = 0.00 seconds Average time for DSECND = 0.00 milliseconds 結果編譯通不過。 后來裝并行時，又有報錯。 [hu@node01 ~]$ mpdcheck -f mpd.hosts -ssh hu@node03's password: ** ssh timed out to node03 ** ssh failed to node03 ** here is the output: [hu@node01 ~]$ 共有四臺機器，只有第一臺通過了lapack編譯，之后make transiesta通過，但是運行例子也是報錯，如下 siesta: 194************** 96726338.0234 96726338.0234143.3913******** siesta: WARNING: Qtot, Tr[D*S] = 156.000000 63.523758 siesta: 195************** 96503554.1989 96503554.1989143.4410******** 整天對著電腦來來回回的裝呀裝，期待高手指點一二，使我脫離苦海！ |
回復此樓» 收錄本帖的淘帖專輯推薦
 siesta問題 |
» 猜你喜歡
311求調(diào)劑
已經(jīng)有6人回復
-
289求調(diào)劑
已經(jīng)有25人回復
-
329求調(diào)劑
已經(jīng)有10人回復
-
材料考研調(diào)劑
已經(jīng)有9人回復
-
327求調(diào)劑
已經(jīng)有7人回復
-
材料科學與工程調(diào)劑
已經(jīng)有18人回復
-
337求調(diào)劑
已經(jīng)有11人回復
-
301求調(diào)劑
已經(jīng)有5人回復
-
275求調(diào)劑
已經(jīng)有11人回復
-
292求調(diào)劑
已經(jīng)有14人回復
» 本主題相關價值貼推薦，對您同樣有幫助:
- 美國范兒英語網(wǎng)絡語言：語法錯誤也很潮(轉載)
已經(jīng)有5人回復
- VASP XCrysDenPWscf 單機安裝教程(linux)
已經(jīng)有12人回復
- matlab安裝過程中出現(xiàn)了錯誤
已經(jīng)有3人回復
- 【心得】word提示出現(xiàn)錯誤，提供三種完全版正解
已經(jīng)有6人回復
- 【分享】openmpi-intelmkl-siesta3.0 并行安裝--兩種方式---原創(chuàng)
已經(jīng)有5人回復
- 【求助】求助polyrate的安裝
已經(jīng)有10人回復
- 【求助】哪位有siesta-3.0-rc2呀？
已經(jīng)有8人回復
- 【原創(chuàng)】成功編譯siesta-3.0-rc1
已經(jīng)有3人回復
- 【求助】安裝siesta3.0出錯：segmentation violation signal raised。請高手指教
已經(jīng)有8人回復
- 【分享】Endnote X3.0.1 直接安裝
已經(jīng)有2人回復
- 【求助】siesta3.0并行成功安裝后不能并行的問題
已經(jīng)有15人回復
- 【求助】siesta3.0 算輸運，怎么能像atk那樣方便的加多個電壓？
已經(jīng)有17人回復
ice_rain
鐵桿木蟲 (正式寫手)
- 應助: 34 (小學生)
- 貴賓: 0.871
- 金幣: 5590.5
- 散金: 60
- 紅花: 6
- 帖子: 848
- 在線: 963.6小時
- 蟲號: 283377
- 注冊: 2006-10-08
- 專業(yè): 凝聚態(tài)物性 II ：電子結構
2樓2010-06-10 21:22:08
3樓2010-06-10 21:43:06
valenhou001
至尊木蟲 (職業(yè)作家)
- 1ST強帖: 13
- 應助: 241 (大學生)
- 金幣: 25701.7
- 散金: 602
- 紅花: 166
- 帖子: 3782
- 在線: 873.8小時
- 蟲號: 1007127
- 注冊: 2010-04-27
- 專業(yè): 凝聚態(tài)物性 II ：電子結構
4樓2010-06-11 09:31:51
valenhou001
至尊木蟲 (職業(yè)作家)
- 1ST強帖: 13
- 應助: 241 (大學生)
- 金幣: 25701.7
- 散金: 602
- 紅花: 166
- 帖子: 3782
- 在線: 873.8小時
- 蟲號: 1007127
- 注冊: 2010-04-27
- 專業(yè): 凝聚態(tài)物性 II ：電子結構
★ ★
大地飛鷹h(金幣+5): 2010-06-11 10:03:10
zzy870720z(金幣+2):謝謝專家指導，辛苦了 2010-06-11 11:30:17
大地飛鷹h(金幣+5): 2010-06-11 10:03:10
zzy870720z(金幣+2):謝謝專家指導，辛苦了 2010-06-11 11:30:17
|
下面貼出我用ifort，以及scalapck suite 0.96 編譯SIESTA3.0的arch.make(重要的部分),以供參考。參考時，針對自己的scalapack所放的位置自行進行調(diào)整。 里面最重要的是，去編譯scalapack suite 0.96。我的例子，我是將編譯出來的.a文件都放到了/home1/zh/soft/scalapack-intel/lib目錄中。 SIESTA_ARCH=x86_64-unknown-linux-gnu--Intel FPP= FPP_OUTPUT= FC=mpif90 RANLIB=ranlib SYS=nag SP_KIND=4 DP_KIND=8 KINDS=$(SP_KIND) $(DP_KIND) #FFLAGS=-g -fno-underscoring FFLAGS=-g FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS= ARFLAGS_EXTRA= FCFLAGS_fixed_f= FCFLAGS_free_f90= FPPFLAGS_fixed_F= FPPFLAGS_free_F90= MATH_LIB=/home1/zh/soft/scalapack-intel/lib BLAS_LIBS=$(MATH_LIB)/librefblas.a LAPACK_LIBS=dc_lapack.a $(MATH_LIB)/libreflapack.a BLACS_LIBS= $(MATH_LIB)/blacsC.a $(MATH_LIB)/blacsF77.a $(MATH_LIB)/blacs.a SCALAPACK_LIBS=$(MATH_LIB)/libscalapack.a 下面是編譯scalapack suite 0.96時，LAPCK, BLACS, SCALAPACK時的編譯選項，等： 1、LAPACK的make.inc SHELL = /bin/sh PLAT = FORTRAN = ifort OPTS = -O3 DRVOPTS = $(OPTS) NOOPT = -mp LOADER = ifort LOADOPTS = TIMER = EXT_ETIME ARCH = ar ARCHFLAGS= cr RANLIB = /usr/bin/ranlib BLASLIB = /home1/zh/soft/scalapack-intel/lib/librefblas.a LAPACKLIB = libreflapack.a TMGLIB = tmglib.a EIGSRCLIB = eigsrc.a LINSRCLIB = linsrc.a ---------- make blaslib make lapacklib 將編譯得到librefblas.a, libreflapack.a放到了/home1/zh/soft/scalapack-intel/lib 2、BLACS的Bmake.inc SHELL = /bin/sh BTOPdir = /home1/zh/soft/scalapack-intel/BLACS COMMLIB = MPI PLAT = BLACSdir = $(BTOPdir)/LIB BLACSDBGLVL = 0 BLACSFINIT = $(BLACSdir)/blacsF77.a BLACSCINIT = $(BLACSdir)/blacsC.a BLACSLIB = $(BLACSdir)/blacs.a MPIINCdir = /home1/zh/soft/openmpi-1.3-intel/include MPILIB = BTLIBS = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT) $(MPILIB) INSTdir = $(BTOPdir)/INSTALL/EXE TESTdir = $(BTOPdir)/TESTING/EXE FTESTexe = $(TESTdir)/xFbtest_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL) CTESTexe = $(TESTdir)/xCbtest_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL) SYSINC = -I$(MPIINCdir) INTFACE = -DAdd_ SENDIS = BUF = TRANSCOMM = WHATMPI = SYSERRORS = DEBUGLVL = -DBlacsDebugLvl=$(BLACSDBGLVL) DEFS1 = -DSYSINC $(SYSINC) $(INTFACE) $(DEFBSTOP) $(DEFCOMBTOP) $(DEBUGLVL) BLACSDEFS = $(DEFS1) $(SENDIS) $(BUFF) $(TRANSCOMM) $(WHATMPI) $(SYSERRORS) F77 = /home1/zh/soft/openmpi-1.3-intel/bin/mpif77 F77NO_OPTFLAGS = -mp F77FLAGS = $(F77NO_OPTFLAGS) -O3 F77LOADER = $(F77) F77LOADFLAGS = CC = /home1/zh/soft/openmpi-1.3-intel/bin/mpicc CCFLAGS = -O3 CCLOADER = $(F77) CCLOADFLAGS = -nofor_main ARCH = ar ARCHFLAGS = r RANLIB = /usr/bin/ranlib ----- make mpi 將編譯得到LIB目錄里面的blacs.a blacsC.a blacsF77.a放到了/home1/zh/soft/scalapack-intel/lib 3、SCALAPACK的SLmake.inc SHELL = /bin/sh home = /home1/zh/soft/scalapack-intel/scalapack-1.8.0 PLAT = LINUX USEMPI = -DUsingMpiBlacs SMPLIB = BLACSFINIT = /home1/zh/soft/scalapack-intel/lib/blacsF77.a BLACSCINIT = /home1/zh/soft/scalapack-intel/lib/blacsC.a BLACSLIB = /home1/zh/soft/scalapack-intel/lib/blacs.a TESTINGdir = $(home)/TESTING CBLACSLIB = $(BLACSCINIT) $(BLACSLIB) $(BLACSCINIT) FBLACSLIB = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT) PBLASdir = $(home)/PBLAS SRCdir = $(home)/SRC TESTdir = $(home)/TESTING PBLASTSTdir = $(TESTINGdir) TOOLSdir = $(home)/TOOLS REDISTdir = $(home)/REDIST REDISTTSTdir = $(TESTINGdir) F77 = /home1/zh/soft/openmpi-1.3-intel/bin/mpif77 CC = /home1/zh/soft/openmpi-1.3-intel/bin/mpicc NOOPT = F77FLAGS = $(NOOPT) -O3 CCFLAGS = -O3 SRCFLAG = F77LOADER = $(F77) CCLOADER = $(F77) F77LOADFLAGS = CCLOADFLAGS = -nofor_main CDEFS = -DNO_IEEE $(USEMPI) -DAdd_ ARCH = ar ARCHFLAGS = cr RANLIB = /usr/bin/ranlib SCALAPACKLIB = $(home)/libscalapack.a BLASLIB = /home1/zh/soft/scalapack-intel/lib/librefblas.a LAPACKLIB = /home1/zh/soft/scalapack-intel/lib/libreflapack.a PBLIBS = $(SCALAPACKLIB) $(FBLACSLIB) $(LAPACKLIB) $(BLASLIB) $(SMPLIB) PRLIBS = $(SCALAPACKLIB) $(CBLACSLIB) $(SMPLIB) RLIBS = $(SCALAPACKLIB) $(FBLACSLIB) $(CBLACSLIB) $(LAPACKLIB) $(BLASLIB) $(SMPLIB) LIBS = $(PBLIBS) -------- make 將編譯得到的libscalapack.a放到/home1/zh/soft/scalapack-intel/lib 再一次說明：根據(jù)自己的mpif90, mpicc, mpif77所放的位置，以及scalapack suite所放的位置，自行進行調(diào)整。 |
5樓2010-06-11 09:54:56
|
是啊，并行時數(shù)據(jù)庫和siesta都用mpif90編譯，通過的話make transiesta就不會出現(xiàn)這個問題。這里讓人頭痛的是lapack編譯時報錯 *** Error: Time for operations was zero Including SECOND, time = 0.00 seconds Average time for SECOND = 0.00 milliseconds Time for 1,000,000 DAXPY ops = 0.00 seconds *** Error: Time for operations was zero 這樣的錯誤有時多試幾次也能通過編譯，但是transiesta計算時就會出問題 siesta: WARNING: Qtot, Tr[D*S] = 156.000000 63.523758 siesta: 195************** 96503554.1989 96503554.1989143.4410******** 懷疑是不是機器設置上某個環(huán)節(jié)出問題了。 |
6樓2010-06-11 09:55:32
7樓2010-06-11 10:13:46
163.com
金蟲 (著名寫手)
實習版主
- 應助: 2 (幼兒園)
- 貴賓: 0.016
- 金幣: 1489.8
- 散金: 1347
- 紅花: 32
- 帖子: 1215
- 在線: 87小時
- 蟲號: 923817
- 注冊: 2009-12-09
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結構
8樓2010-06-13 00:17:19
zhangguangping
木蟲 (著名寫手)
- 1ST強帖: 23
- 應助: 71 (初中生)
- 貴賓: 0.031
- 金幣: 1973.1
- 散金: 9059
- 紅花: 79
- 帖子: 2681
- 在線: 2128.8小時
- 蟲號: 529624
- 注冊: 2008-03-20
- 性別: GG
- 專業(yè): 原子和分子物理
9樓2010-06-19 22:18:19
|
我用mkl時也出錯。 m_rmaxh.o m_forces.o m_stress.o m_eo.o m_spin.o m_gamma.o m_hsx.o m_fire.o get_target_stress.o fire_optim.o zm_fire_optim.o cell_fire_optim.o m_fire_para.o m_fire_mixing.o write_raw_efs.o m_iodm.o m_sparse.o kpoint_pdos.o nag.o pxf.o m_ts_options.o m_ts_aux_rout.o m_ts_kpoints.o m_ts_io.o m_ts_scattering.o m_ts_contour.o m_ts_electrode.o m_ts_in_siesta.o libfdf.a \ \ dc_lapack.a liblapack.a libblas.a `FoX/FoX-config --libs --wcml` /home/hu/intel/mkl/10.2.4.032/lib/em64t -lmkl_sequential -lmkl_core /home/hu/intel/mkl/10.2.4.032/lib/em64t -lmkl_solver_lp64 -lmkl_intel_lp64 -lguide IPO Error /home/hu/intel/mkl/10.2.4.032/lib/em64t: file not recognized: Is a directory ifort: error: problem during multi-file optimization compilation (code 1) make: *** [transiesta] 錯誤 1 [hu@node02 Obj]$ 我的系統(tǒng)是Centos5.4，后改用red hat enterprise 5.0 用它自帶的gfortan,編譯并行通過了，不過就是不能兩臺機器或更多的并起來。用的mpich2 |
10樓2010-06-20 20:31:09
相關版塊跳轉
我要訂閱樓主 大地飛鷹h 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] 292求調(diào)劑 +14 | 是妍子也是研子 2026-03-30 | 14/700 |
|
|---|---|---|---|---|
|
[基金申請] esi高被引論文是不是能對中標有所加分和幫助呢 +4 | redcom 2026-04-01 | 4/200 |
|
|
|
[考研] 322求調(diào)劑 +5 | 熹僖XX 2026-03-31 | 6/300 |
|
|
|
[考研] 279求調(diào)劑 +6 | 學而思兮知 2026-04-01 | 6/300 |
|
|
|
[考研] 309求調(diào)劑 +5 | 呆菇不是戴夫 2026-04-02 | 5/250 |
|
|
|
[考研] 805600專碩材料與化工348分求調(diào)劑 +6 | 上學啦！ 2026-04-01 | 6/300 |
|
|
|
[考研] 材料調(diào)劑 +12 | 一樣YWY 2026-04-01 | 12/600 |
|
|
|
[考研] 318求調(diào)劑，計算材料方向 +7 | 吸喵有害笙命 2026-04-01 | 8/400 |
|
|
|
[考研] 298求調(diào)劑 +4 | 什么是胖頭魚 2026-03-30 | 6/300 |
|
|
|
[考研] 266分求材料化工冶金礦業(yè)等專業(yè)的調(diào)劑 +7 | 哇呼哼呼哼 2026-03-26 | 7/350 |
|
|
|
[考研] 【求調(diào)劑】085601材料工程專碩 | 總分272 | +10 | 腳滑的守法公民 2026-03-27 | 10/500 |
|
|
|
[考研] 材料專碩306英一數(shù)二 +7 | z1z2z3879 2026-03-31 | 7/350 |
|
|
|
[考研] 一志愿 南京航空航天大學 ，080500材料科學與工程學碩 +7 | @taotao 2026-03-30 | 7/350 |
|
|
|
[考研] 283求調(diào)劑 +9 | A child 2026-03-28 | 9/450 |
|
|
|
[考研] 291求調(diào)劑 +3 | 迷蒙木木 2026-04-01 | 4/200 |
|
|
|
[考研] 318求調(diào)劑 +8 | 七憶77 2026-04-01 | 8/400 |
|
|
|
[考研] 一志愿：西北大學，英一數(shù)一408-284分求調(diào)劑 +7 | 12.27 2026-03-27 | 7/350 |
|
|
|
[考研] 286求調(diào)劑 +5 | 丟掉懶惰 2026-03-27 | 8/400 |
|
|
|
[考研] 調(diào)劑求院校招收 +7 | 鶴鯨鴿 2026-03-28 | 7/350 |
|
|
|
[考研] 279求調(diào)劑 +4 | 蝶舞輕繞 2026-03-29 | 4/200 |
|