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wuli8

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[交流] [求助]wein2k集群并行

Recommended options for system linuxif9 are:
      RP_LIB(SCALAPACK+PBLAS): -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw
      FPOPT(par.comp.options): $(FOPT)
      MPIRUN commando       : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

Current settings:
   RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw
   FP  FPOPT(par.comp.options): $(FOPT)
   MP  MPIRUN commando       :
请问这里的RP，FP和MP怎么样设置？谢谢。
我微机集群的配置Q6600四核。
intel ifort 编译器，安装位置是默认的

[ Last edited by wuli8 on 2009-5-3 at 10:26 ]

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上海超算的一个pdf，不知道有无帮助

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wuli8

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spur(金币+4,VIP+0):Many thanks！！ 3-6 11:50

Howto-WIEN2k v 0.12 May 8 2006
=============================

0. make sure you got some good compiler and libraries,
e.g. ifort9 and mkl8 or later (free for academic use from intel)
on your computer

If you are the administrator of the computer update
'/etc/ld.so.conf' with paths to the libraries you are using:
/opt/intel/fc/9.0/lib
/opt/intel/mkl/8.0.1/lib/32
(just an example above) and run 'ldconfig'

check that the compiler is in your path
(if you enter 'ifort' is it found?)

1. copy a recent distribution of WIEN2k, for example
'WIEN2k_06.2_060309.tar' located at '/HOME/ikeno' on "earth"
or at '/home/weine' on "earth"

For the following steps also refer to the WIEN2k manual
=======================================================
also check http://www.wien2k.at/reg_user/index.html
for F.A.Q. and searching the WIEN2k mailing list

2. create a directory to install WIEN2k, for example 'WIEN2k/06.2'
move your tar-file there, expand files etc:
$ tar xvf WIEN2k_06.2_060309.tar
$ gzip -d *.gz
$ ./expand_lapw

clean up a bit by:
$ mkdir tars
$ mv *.tar tars

3. configure and compile WIEN2k by running
$ ./siteconfig
you can choose for example system 'J'
modify the settings 'O', 'L' and 'R',
I use the following compiler flags on a  64-bit Opteron system:
O (FOPT)    -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW
L (LDFLAGS)  -L/opt/intel/fce/9.0/lib -i-static -lguide_stats -lsvml -lpthread
R (R_LIBS) -L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread

on a 32-bit Pentium 4 system I just modify:
-FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW
-L/opt/intel/fc/9.0/lib -i-static -lguide_stats -lsvml -lpthread
-L/opt/intel/mkl/8.0.1/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread

you can also ask Ikeno-san for good compiler flags on your system
you might also try the default flags for system 'J' and check if they work
use the appropriate version of ifort, depending if you use 32-bit or 64-bit system
for itanium systems the compiler and flags would be a bit different
I found the flags I'm using by reading 'Fecher_CompileIntel.pdf'

the parameters NMATMAX and NMATMUL should reflect the RAM available on your
computer, e.g. on my 8 GB RAM opteron I used (though I'm no expert)
NMATMAX = 80000
NMATMUL = 8000
this also depends on

4. configure the user environment
$ ./userconfig

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3楼2009-03-06 08:52:59

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wuli8

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wuchenwf(金币+2,VIP+0):谢谢共享 3-6 21:59

http://www.namipan.com/d/Fecher_ ... ea50e81d19ca8d30200

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wuli8

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请知道的帮我一下，谢谢。

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5楼2009-03-08 14:24:02

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wuli8

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如果是这样的配置：
RP  RP_LIB(SCALAPACK+PBLAS):  -L/opt/intel/MKL/10.5.025/em64t -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw
   FP  FPOPT(par.comp.options): $(FOPT)
   MP  MPIRUN commando       :/usr/local/lam/bin/mpirun.csh

就得到如下错误：
ompile time errors (if any) were:
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 19: Cannot open include file 'mpif.h'
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 44: Cannot open include file 'mpif.h'
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 20: This name does not have a type, and must have an explicit type. [MPI_STATUS_SIZE]
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 20: The highest data type rank permitted is INTEGER(KIND=8). [MPI_STATUS_SIZE]
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 22: This name does not have a type, and must have an explicit type. [MPI_SUCCESS]
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 26: This name does not have a type, and must have an explicit type. [MPI_COMM_WORLD]
SRC_lapw0/compile.msg:fortcom: Error: modules.F, line 46: This name does not have a type, and must have an explicit type. [MPI_UNDEFINED]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 33: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 67: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 172: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 182: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 191: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 36: This name does not have a type, and must have an explicit type. [MPI_COMM_WORLD]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 228: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 303: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 321: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 233: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 240: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 228: Name in only-list does not exist. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 309: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 303: Name in only-list does not exist. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 327: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 321: Name in only-list does not exist. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 501: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 513: Conflicting attributes or multiple declaration of name. [NPE]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 528: Conflicting attributes or multiple declaration of name. [MYID]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 531: Conflicting attributes or multiple declaration of name. [INIT_PARALLELMATRICES]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: Conflicting attributes or multiple declaration of name. [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: The highest data type rank permitted is INTEGER(KIND=8). [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: Conflicting attributes or multiple declaration of name. [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: The highest data type rank permitted is INTEGER(KIND=8). [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: Conflicting attributes or multiple declaration of name. [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: The highest data type rank permitted is INTEGER(KIND=8). [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: Conflicting attributes or multiple declaration of name. [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: The highest data type rank permitted is INTEGER(KIND=8). [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 540: Conflicting attributes or multiple declaration of name. [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 540: Conflicting attributes or multiple declaration of name. [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Severe: Too many errors, exiting
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 33: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 67: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 172: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 182: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 191: Cannot open include file 'mpif.h'
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 36: This name does not have a type, and must have an explicit type. [MPI_COMM_WORLD]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 228: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 303: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 321: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 233: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 240: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 228: Name in only-list does not exist. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 309: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 303: Name in only-list does not exist. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 327: Conflicting attributes or multiple declaration of name. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 321: Name in only-list does not exist. [ICTXTALL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 501: Error in opening the compiled module file.  Check INCLUDE paths. [PARALLEL]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 513: Conflicting attributes or multiple declaration of name. [NPE]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 528: Conflicting attributes or multiple declaration of name. [MYID]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 531: Conflicting attributes or multiple declaration of name. [INIT_PARALLELMATRICES]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: Conflicting attributes or multiple declaration of name. [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: The highest data type rank permitted is INTEGER(KIND=8). [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: Conflicting attributes or multiple declaration of name. [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 538: The highest data type rank permitted is INTEGER(KIND=8). [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: Conflicting attributes or multiple declaration of name. [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: The highest data type rank permitted is INTEGER(KIND=8). [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: Conflicting attributes or multiple declaration of name. [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 539: The highest data type rank permitted is INTEGER(KIND=8). [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 542: Conflicting attributes or multiple declaration of name. [LDHS]
SRC_lapw1/compile.msg:fortcom: Error: modules_tmp_.F, line 542: Conflicting attributes or multiple declaration of name. [LCOLHS]
SRC_lapw1/compile.msg:fortcom: Severe: Too many errors, exiting
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 46: Cannot open include file 'mpif.h'
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 73: Cannot open include file 'mpif.h'
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 48: This name does not have a type, and must have an explicit type. [MPI_STATUS_SIZE]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 48: The highest data type rank permitted is INTEGER(KIND=8). [MPI_STATUS_SIZE]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 50: This name does not have a type, and must have an explicit type. [MPI_SUCCESS]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 54: This name does not have a type, and must have an explicit type. [MPI_COMM_WORLD]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 46: Cannot open include file 'mpif.h'
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 73: Cannot open include file 'mpif.h'
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 48: This name does not have a type, and must have an explicit type. [MPI_STATUS_SIZE]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 48: The highest data type rank permitted is INTEGER(KIND=8). [MPI_STATUS_SIZE]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 50: This name does not have a type, and must have an explicit type. [MPI_SUCCESS]
SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 54: This name does not have a type, and must have an explicit type. [MPI_COMM_WORLD]

[ Last edited by wuli8 on 2009-3-8 at 14:33 ]

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6楼2009-03-08 14:31:49

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wax54

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wuli8(金币+1):谢谢参与

唉，你不是都有08了吗，那个支持ifort10，你直接用ifort10和mkl10，严格按照上面写的版本号，除了路径，什么都不需要改就可以编译成功了。干什么非要用ifort9呢，那个还要自己动手编译scalapack，lapack，多麻烦啊，而且稍不留神就出错。你不要看什么fercher的那个，没用。

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7楼2009-03-08 14:39:52

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wax54

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★ ★ ★
wuchenwf(金币+3,VIP+0):谢谢 5-3 23:32

你现在是想在集群上编译啊？麻烦的就是要设置ssh或者rsh，这个网上有很多资料。你别把时间放在编译器和数学库上了。太浪费时间了，没什么用。还用不用mpi并行，用k点并行也可以。要是你的机器没有特别多的cpu的话。还有mkl10把scalapack和lapack pblas什么的都包括了，fftw那个没啥用啊。你是不是把vasp里的编译挪到wien上面了？

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8楼2009-03-08 14:45:57

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wuli8

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引用回帖:

Originally posted by wax54 at 2009-3-8 14:39:
唉，你不是都有08了吗，那个支持ifort10，你直接用ifort10和mkl10，严格按照上面写的版本号，除了路径，什么都不需要改就可以编译成功了。干什么非要用ifort9呢，那个还要自己动手编译scalapack，lapack，多麻烦啊 ...

谢谢你的回答。
不是的，在单机我已经编译成功了，我现在是在集群上编译并行版的。
这是并行的MPI选项。
我不知道如何选择。

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9楼2009-03-08 14:47:20

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