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zhangguangping

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专业: 原子和分子物理

[交流] 【求助】dalton-2.0编译及测试问题【完结】已有3人参与

我现在在集群上安装dalton-2.0,使用的是已经安装好了的ifort-10,mkl10.2,openmpi-1.2.6.这三个组件都能正常工作（编译出来的其他的程序能并行计算）！但是现在编译dalton-2.0的时候编译倒是通过了，但是就是不能算东西！连测试也通不过！
我的系统是suse，机器是intel的！
我的配置文件是：
--------------------------
ARCH       = linux
FMMDIR       = mm
#
CPPFLAGS    = -DVAR_LINSCA -DVAR_IFC -DMOD_FMM -DGFORTRAN=412 -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=20000000' -D'INSTALL_BASDIR="/home/zhanggp/software/dalton-2.0/basis/"' -DVAR_MPI -DIMPLICIT_NONE -DSMALL_STATIC_ALLOCATION
F77          = mpif90
F90          = mpif90
FLNK       = mpif90
CC          = mpicc
RM          = rm -f
FFLAGS       = -O3 -w -g
F90OPTFLAGS = -O3 -w -fpp -g
SAFEFFLAGS = -O2 -w -g
CFLAGS       = -O3 -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1
INCLUDES    = -I../include
LIBS       = -L/home/zhanggp/intel/mkl/10.0.2.018/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide -lpthread
INSTALLDIR = /home/zhanggp/software/dalton-2.0/bin
PDPACK_EXTRAS = linpack.o eispack.o gp_dlapack.o gp_zlapack.o
GP_EXTRAS    =
AR          = ar
ARFLAGS    =  rvs
#
default : linuxparallel.x
#
# Parallel initialization
#
MPI_INCLUDE_DIR =
MPI_LIB_PATH =
MPI_LIB       =
#
#
# Suffix rules C
#
.SUFFIXES : .f90 .F .o .c

.f90.o:
$(F90) $(INCLUDES) $(CPPFLAGS) $(F90OPTFLAGS) -c $*.f90

.F.o:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.c.o:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

#ajt Remove debian linux built-in rule
%.o: %.mod
------------------------
测试出的问题是（剪切的其中一个测试的错误）：
---------------------------
###########################################################
start now with test cc_rsp_twophotdirect:
-----------------------------------------------------------
cc_rsp_twophotdirect
--------------------
Molecule:       HF in C2v
Wave Functions: CCS, CC2, CCSD / 6-31G**
Test Purpose:    Integral-direct calculation of twophoton
                  transition moments
info: dummy MPI_INIT called, nothing done
info: dummy MPI_FINALIZE called, exiting ...

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
dummy MPI_FINALIZE called, exiting ...
100
Dalton Release 2.0 (Feb. 2005)
Invocation: /home/zhanggp/software/dalton-2.0/test/../bin/dalton -ext log cc_rsp_twophotdirect cc_rsp_twophotdirect
Sat Apr  3 21:15:49 CST 2010
Calculation: cc_rsp_twophotdirect  (input files: cc_rsp_twophotdirect.dal and cc_rsp_twophotdirect.mol)
Input dir  : /home/zhanggp/software/dalton-2.0/test/2010-04-03T21_03-testjob
Scratch dir: /tmp//zhanggp/cc_rsp_twophotdirect
  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
   Date and time (Linux)  : Sat Apr  3 21:16:29 2010
   Host name             : cl232
Reason: dummy MPI_FINALIZE called, exiting ...
>>>> Total CPU  time used in DALTON:  36.06 seconds
>>>> Total wall time used in DALTON:  40.00 seconds
Error in /home/zhanggp/software/dalton-2.0/bin/dalton.x, exit code 100
cc_rsp_twophotdirect.tar.gz has been copied to /home/zhanggp/software/dalton-2.0/test/2010-04-03T21_03-testjob
- THEREFORE scratch directory /tmp//zhanggp/cc_rsp_twophotdirect is not deleted
  by this script so you may restart the calculation, if possible
  ( /tmp//zhanggp/cc_rsp_twophotdirect may be deleted by your queueing system )
- REMEMBER to delete /tmp//zhanggp/cc_rsp_twophotdirect yourself !!!

evaluate output file ./cc_rsp_twophotdirect.log:
-----------------------------------------------------------
TEST FAILED ABNORMALLY
###########################################################

-----------------------------
两外我想所有的数学库函数都想用MKL的， linpack.o eispack.o gp_dlapack.o gp_zlapack.o这四个都不想采用！该怎么弄啊？
虫子高手帮帮忙吧！
在线等待！

[ Last edited by zhangguangping on 2010-5-9 at 06:56 ]

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弘德明志博学笃行

1楼 2010-04-03 21:27:44

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coolrainbow

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未来国家冻凉

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小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+3):谢谢提示 2010-04-05 20:45

info: dummy MPI_INIT called, nothing done
info: dummy MPI_FINALIZE called, exiting ...

你的openmpi是用intel编译器编译的吗？

也有可能是你的openmpi有问题

最好给出更详细的配置

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技术博客：http://hi.baidu.com/coolrainbow/blog

2楼2010-04-05 18:24:21

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zhangguangping

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专业: 原子和分子物理

引用回帖:

Originally posted by coolrainbow at 2010-04-05 11:24:21:
info: dummy MPI_INIT called, nothing done
info: dummy MPI_FINALIZE called, exiting ...

你的openmpi是用intel编译器编译的吗？

也有可能是你的openmpi有问题

最好给出更详细的配置

谢谢你的回复！我的openmpi是用ifort编译的！我先安装的ifort，后openmpi,后mkl。他们三个组合弄得其他的软件都可以算啊！

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3楼2010-04-05 18:30:51

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangguangping

木虫 (著名写手)

应助: 71 (初中生)
贵宾: 0.031
金币: 1973.1
散金: 9059
红花: 79
帖子: 2681
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注册: 2008-03-20
性别: GG
专业: 原子和分子物理

引用回帖:

Originally posted by zhangguangping at 2010-04-05 11:30:51:

谢谢你的回复！我的openmpi是用ifort编译的！我先安装的ifort，后openmpi,后mkl。他们三个组合弄得其他的软件都可以算啊！

你好！我的机器是Intel的核，上面安装了ifort-10.1.012,mkl-10.0.2.018,openmpi-1.2.6.他们便以的其他的软件可以正常工作！不过也有个别软件出现类似的下面的错误！
我编译的是dalton-2.0版本！
我的Makefile.config文件如下：
-------------------------------------------
ARCH       = linux
#
#
CPPFLAGS    = -DVAR_IFC -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=100000000' -D'INSTALL_BASDIR="/home/zhanggp/software/dalton-2.0/basis/"' -DVAR_MPI -DIMPLICIT_NONE
F77          = mpif90
F90          = mpif90
CC          = mpicc
FLNK       = mpif90
RM          = rm -f
FFLAGS       = -O3 -w -g
F90OPTFLAGS = -O3 -w -fpp -g
SAFEFFLAGS = -O2 -w -g
CFLAGS       = -O3 -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1
INCLUDES    = -I../include
LIBS       = -L/home/zhanggp/intel/mkl/10.0.2.018/lib/em64t -lguide -lpthread -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
INSTALLDIR = /home/zhanggp/software/dalton-2.0/bin
PDPACK_EXTRAS = linpack.o eispack.o
GP_EXTRAS    =
AR          = ar
ARFLAGS    = rvs
# flags for ftnchek on Dalton /hjaaj
CHEKFLAGS  = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet  -noargumants -arguments=number  -usage=var-unitialized
# -usage=var-unitialized:arg-const-modified:arg-alias
# -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
#
default : linuxparallel.x
#
# Parallel initialization
#
MPI_INCLUDE_DIR =
MPI_LIB_PATH =
MPI_LIB       =
#
#
# Suffix rules
# hjaaj Oct 04: .g is a "cheat" suffix, for debugging.
#             'make x.g' will create x.o from x.F or x.c with -g debug flag set.
#
.SUFFIXES : .F .o .c .i .g

.F.o:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.F.g:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -g -c $*.F

.c.o:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

.c.g:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -g -c $*.c

.F.i:
$(F77) $(INCLUDES) $(CPPFLAGS) -E $*.F > $*.i

--------------------------------------------
续下：：：：：

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弘德明志博学笃行

4楼2010-04-06 08:42:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangguangping

木虫 (著名写手)

应助: 71 (初中生)
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性别: GG
专业: 原子和分子物理

引用回帖:

谢谢你的回复！我的openmpi是用ifort编译的！我先安装的ifort，后openmpi,后mkl。他们三个组合弄得其他的软件都可以算啊！ [/quote]
你好！我的机器是Intel的核，上面安装了ifort-10.1.012,mkl-10.0.2.018,openmpi-1.2.6.他们便以的其他的软件可以正常工作！不过也有个别软件出现类似的下面的错误！
我编译的是dalton-2.0版本！
我的Makefile.config文件如下：
-------------------------------------------
ARCH       = linux
#
#
CPPFLAGS    = -DVAR_IFC -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=100000000' -D'INSTALL_BASDIR="/home/zhanggp/software/dalton-2.0/basis/"' -DVAR_MPI -DIMPLICIT_NONE
F77          = mpif90
F90          = mpif90
CC          = mpicc
FLNK       = mpif90
RM          = rm -f
FFLAGS       = -O3 -w -g
F90OPTFLAGS = -O3 -w -fpp -g
SAFEFFLAGS = -O2 -w -g
CFLAGS       = -O3 -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1
INCLUDES    = -I../include
LIBS       = -L/home/zhanggp/intel/mkl/10.0.2.018/lib/em64t -lguide -lpthread -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
INSTALLDIR = /home/zhanggp/software/dalton-2.0/bin
PDPACK_EXTRAS = linpack.o eispack.o
GP_EXTRAS    =
AR          = ar
ARFLAGS    = rvs
# flags for ftnchek on Dalton /hjaaj
CHEKFLAGS  = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet  -noargumants -arguments=number  -usage=var-unitialized
# -usage=var-unitialized:arg-const-modified:arg-alias
# -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
#
default : linuxparallel.x
#
# Parallel initialization
#
MPI_INCLUDE_DIR =
MPI_LIB_PATH =
MPI_LIB       =
#
#
# Suffix rules
# hjaaj Oct 04: .g is a "cheat" suffix, for debugging.
#             'make x.g' will create x.o from x.F or x.c with -g debug flag set.
#
.SUFFIXES : .F .o .c .i .g

.F.o:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.F.g:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -g -c $*.F

.c.o:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

.c.g:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -g -c $*.c

.F.i:
$(F77) $(INCLUDES) $(CPPFLAGS) -E $*.F > $*.i

--------------------------------------------
续下：：：：：

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5楼2010-04-06 08:44:25

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zhangguangping

木虫 (著名写手)

应助: 71 (初中生)
贵宾: 0.031
金币: 1973.1
散金: 9059
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性别: GG
专业: 原子和分子物理

引用回帖:

续上：：：：：
其中我计算了一个测试文件。计算一段时间后出现的错误如下：
------------------------------------------------------------------------
zhanggp@cl231:~/2> ls
1.dal  1.mol
zhanggp@cl231:~/2> dalton -N 8 1.dal 1.mol

*****************************************
**** OUTPUT FROM DALTON SHELL SCRIPT ****
*****************************************

Dalton Release 2.0 (Feb. 2005)

Invocation: /home/zhanggp/software/dalton-2.0/bin/dalton -N 8 1.dal 1.mol

Mon Apr  5 22:36:15 CST 2010

Calculation: 1  (input files: 1.dal and 1.mol)
PID       : 31817
Input dir  : /home/zhanggp/2
Scratch dir: /home/zhanggp/software/dalton-2.0/t/zhanggp/1

DALTON: default work memory size used.

DALTON: default work memory size used.

DALTON: default work memory size used.

DALTON: default work memory size used.

DALTON: default work memory size used.

DALTON: default work memory size used.

Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.

Directories for basis set searches:
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/

Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.

Directories for basis set searches:
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/
Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.

Directories for basis set searches:
Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.

Directories for basis set searches:
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/
Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.

Directories for basis set searches:
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/

DALTON: default work memory size used.

Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.
Work memory size (LMWORK+2): 100000002 =  762.94 megabytes.

Directories for basis set searches:
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/

续下：：：：：

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6楼2010-04-06 08:45:35

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zhangguangping

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应助: 71 (初中生)
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引用回帖:

续上：：：：：
Directories for basis set searches:
      /home/zhanggp/2:/home/zhanggp/software/dalton-2.0/basis/
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
mca_btl_sm.so    00002B5E479F78EE  Unknown             Unknown  Unknown
mca_bml_r2.so    00002B5E475EB1CA  Unknown             Unknown  Unknown
libopen-pal.so.0 00002B5E41560C0A  Unknown             Unknown  Unknown
libmpi.so.0       00002B5E4109657B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B5E48424CC6  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B5E48424DC8  Unknown             Unknown  Unknown
libmpi.so.0       00002B5E410AA0B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002B5E40E4DBCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002B5E423A1B54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
mca_btl_sm.so    00002B899733F720  Unknown             Unknown  Unknown
mca_bml_r2.so    00002B8996F331CA  Unknown             Unknown  Unknown
libopen-pal.so.0 00002B8990EA8C0A  Unknown             Unknown  Unknown
libmpi.so.0       00002B89909DE57B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B8997D6CC33  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B8997D6CDC8  Unknown             Unknown  Unknown
libmpi.so.0       00002B89909F20B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002B8990795BCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002B8991CE9B54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
libopen-pal.so.0 00002B66E0D5ABD2  Unknown             Unknown  Unknown
libmpi.so.0       00002B66E089057B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B66E7C1EC33  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B66E7C1EDC8  Unknown             Unknown  Unknown
libmpi.so.0       00002B66E08A40B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002B66E0647BCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002B66E1B9BB54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
mca_btl_sm.so    00002ABCFD39C720  Unknown             Unknown  Unknown
mca_bml_r2.so    00002ABCFCF901CA  Unknown             Unknown  Unknown
libopen-pal.so.0 00002ABCF6F05C0A  Unknown             Unknown  Unknown
libmpi.so.0       00002ABCF6A3B57B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002ABCFDDC9C33  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002ABCFDDC9DC8  Unknown             Unknown  Unknown
libmpi.so.0       00002ABCF6A4F0B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002ABCF67F2BCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002ABCF7D46B54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
mca_btl_sm.so    00002B3962D058E2  Unknown             Unknown  Unknown
mca_bml_r2.so    00002B39628F91CA  Unknown             Unknown  Unknown
libopen-pal.so.0 00002B395C86EC0A  Unknown             Unknown  Unknown
libmpi.so.0       00002B395C3A457B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B3963732CC6  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B3963732DC8  Unknown             Unknown  Unknown
libmpi.so.0       00002B395C3B80B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002B395C15BBCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002B395D6AFB54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
mca_btl_sm.so    00002BA07AE588E2  Unknown             Unknown  Unknown
mca_bml_r2.so    00002BA07AA4C1CA  Unknown             Unknown  Unknown
libopen-pal.so.0 00002BA0749C1C0A  Unknown             Unknown  Unknown
libmpi.so.0       00002BA0744F757B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002BA07B885CC6  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002BA07B885DC8  Unknown             Unknown  Unknown
libmpi.so.0       00002BA07450B0B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002BA0742AEBCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002BA075802B54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
mca_btl_sm.so    00002B6F331DB8A7  Unknown             Unknown  Unknown
mca_bml_r2.so    00002B6F32DCF1CA  Unknown             Unknown  Unknown
libopen-pal.so.0 00002B6F2CD44C0A  Unknown             Unknown  Unknown
libmpi.so.0       00002B6F2C87A57B  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B6F33C08CC6  Unknown             Unknown  Unknown
mca_coll_tuned.so  00002B6F33C08DC8  Unknown             Unknown  Unknown
libmpi.so.0       00002B6F2C88E0B7  Unknown             Unknown  Unknown
libmpi_f77.so.0 00002B6F2C631BCD  Unknown             Unknown  Unknown
dalpar.x          000000000134B194  Unknown             Unknown  Unknown
dalpar.x          0000000000452822  Unknown             Unknown  Unknown
dalpar.x          00000000004453D3  Unknown             Unknown  Unknown
dalpar.x          0000000000444BA2  Unknown             Unknown  Unknown
libc.so.6       00002B6F2DB85B54  Unknown             Unknown  Unknown
dalpar.x          0000000000444AE9  Unknown             Unknown  Unknown
mpirun noticed that job rank 0 with PID 31832 on node cl231 exited on signal 6 (Aborted).
Error in /home/zhanggp/software/openmpi-1.2.6/bin/mpirun -np 8 /home/zhanggp/software/dalton-2.0/bin/dalpar.x, exit code 134
1.tar.gz has been copied to /home/zhanggp/2

WARNING for ERROR  (Dalton program stopped with exit code 134)
- THEREFORE scratch directory /home/zhanggp/software/dalton-2.0/t/zhanggp/1 is not deleted
  by this script so you may restart the calculation, if possible
  ( /home/zhanggp/software/dalton-2.0/t/zhanggp/1 may be deleted by your queueing system )
- REMEMBER to delete /home/zhanggp/software/dalton-2.0/t/zhanggp/1 yourself !!!
---------------------------------------------------------------------------
续下：：：：：

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弘德明志博学笃行

7楼2010-04-06 08:46:10

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangguangping

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性别: GG
专业: 原子和分子物理

引用回帖:

续上：：：：

1.dal的内容如下：
----------------------------
**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.DIPLEN
**WAVE FUNCTION
.HF
**RESPONSE
*QUADRATIC
.SINGLE
.TWO-PHOTON
.ROOTS
5 0 0 0 0 0 0 0
*END OF
-----------------------------
1.mol内容如下：
------------------------------
BASIS
6-31G
two photon absorption

2
6.    66
C    -3.802679 -11.176961    -1.205503
C    -5.100718    -8.941566    -0.748898
C    -7.753348    -9.003028    -0.656813
C    -9.009070 -11.282589    -0.992091
C    -7.707133 -13.521107    -1.429794
C    -5.086722 -13.431847    -1.538484
C    -3.741632    -6.612752    -0.405798
C    -2.614043    -4.682233    -0.153879
C    -1.287206    -2.320051    0.001204
C    -2.646165    -0.039905    0.021650
C    -1.355664    2.266444    0.000321
C    1.297998    2.303316    0.021021
C    2.650630    0.033444    -0.000813
C    1.355219    -2.282750    0.022594
C    2.612185    4.672569    0.174715
C    3.666749    6.643722    0.427380
C    4.945675    9.016445    0.774263
C    3.639475    11.314219    0.645316
C    4.948248    13.573877    0.988599
C    7.520777    13.613122    1.469151
C    8.794153    11.312651    1.615017
C    7.530887    9.057541    1.276004
C    0.961976    11.354685    0.186837
C    -1.258660    11.321868    -0.171174
C    -3.934282    11.210933    -0.629541
C    -5.180838    8.879936    -0.757236
C    -7.766038    8.854286    -1.259843
C    -9.086847    11.076023    -1.600648
C    -7.872878    13.408215    -1.456185
C    -5.300526    13.435840    -0.975019
C    -2.733042    4.599588    -0.155601
C    -3.840804    6.541263    -0.409115
C    -5.355473    -0.082006    0.174560
C    -7.590929    -0.146909    0.420422
C    -10.287343    -0.213851    0.758038
C    -11.636919    -2.494749    0.590635
C    -14.239428    -2.486974    0.924212
C    -15.557827    -0.273573    1.435762
C    -14.200295    1.964187    1.618866
C    -11.605113    1.993675    1.287578
C    2.751582    -4.604288    0.179355
C    3.932770    -6.502380    0.431268
C    5.353499    -8.793584    0.773594
C    4.103554 -11.054548    1.286382
C    5.430647 -13.273866    1.617121
C    8.058418 -13.317326    1.450896
C    9.304086 -11.068477    0.961378
C    7.995694    -8.807159    0.627374
C    5.359433    0.061554    -0.160671
C    7.594078    0.057030    -0.420671
C    10.288450    0.055809    -0.777478
C    11.551772    2.301395    -1.278686
C    14.144685    2.337821    -1.626766
C    15.554982    0.129560    -1.488677
C    14.290481    -2.121492    -1.005580
C    11.690857    -2.195766    -0.655391
C    -10.328929    -4.826072    0.105210
C    -9.161633    -6.717098    -0.241970
C    10.447928    -4.568222    -0.196166
C    9.364064    -6.506388    0.163166
C    -9.132282 -15.970081    -1.785365
C    -18.390797    -0.333760    1.789783
C    9.494493 -15.759041    1.808713
C    18.386677    0.141560    -1.860329
C    -9.336514    15.831291    -1.828839
C    8.921006    16.074293    1.838775
1.    36
H    -15.241122    -4.250309    0.787072
H    -15.169487    3.703554    2.029747
H    -11.082186    11.000789    -1.989881
H    -4.308667    15.205288    -0.867524
H    4.417437 -14.992413    2.015357
H    11.331447 -11.039049    0.837974
H    -11.040094 -11.293199    -0.914457
H    -4.031817 -15.133546    -1.891951
H    15.070351    4.105790    -2.015115
H    15.332932    -3.863338    -0.903667
H    10.790826    11.288640    2.003715
H    3.911136    15.317025    0.879800
H    -1.776452 -11.133522    -1.318883
H    2.079684 -11.042569    1.443059
H    10.483401    4.022047    -1.414577
H    8.530467    7.296352    1.417025
H    -8.720373    7.068237    -1.400259
H    -10.577643    3.735866    1.459216
H    -8.118070    17.469561    -1.669650
H    -10.220531    15.878941    -3.680482
H    -10.825804    16.013632    -0.428267
H    -19.129721    1.535210    2.184558
H    -19.328552    -1.040830    0.106699
H    -18.912331    -1.560976    3.349794
H    -7.851823 -17.531349    -2.128537
H    -10.246831 -16.421707    -0.122227
H    -10.420291 -15.848373    -3.378397
H    7.658386    17.679146    1.683873
H    9.809502    16.145699    3.687546
H    10.401019    16.297762    0.434231
H    19.077496    2.032866    -2.235198
H    19.352522    -0.564110    -0.192527
H    18.928799    -1.052611    -3.438889
H    11.515010 -15.464871    1.651062
H    9.116267 -16.570812    3.655359
H    8.946930 -17.147398    0.399561
end of input
-----------------------------
请高手指教！
不胜感激！

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弘德明志博学笃行

8楼2010-04-06 08:49:43

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

shalene

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★
小木虫(金币+0.5):给个红包，谢谢回帖交流

我以前也碰到过类似的情况，mpich2+ifort9+MKL8可以正常编译并并行运行其它程序，dalton不行。论坛问，无果。google之，可能的原因是dalton本身太老，新版mkl一级mpich2与它有兼容问题。后换成mpich+ifort9+atlas就行了。

你要问出结果了，记得通知我一声。谢谢

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9楼2010-04-06 16:32:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangguangping

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应助: 71 (初中生)
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专业: 原子和分子物理

引用回帖:

Originally posted by shalene at 2010-04-06 09:32:15:
我以前也碰到过类似的情况，mpich2+ifort9+MKL8可以正常编译并并行运行其它程序，dalton不行。论坛问，无果。google之，可能的原因是dalton本身太老，新版mkl一级mpich2与它有兼容问题。后换成mpich+ifort9+atlas ...

你的意思是说mpich+ifort9+atlas这三个组合能解决dalton的并行问题?
另外atlas这个数学库能不能不自己安装，用它自带的说有的函数！它要是老的话，自己带的不会老吧？

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弘德明志博学笃行

10楼2010-04-06 17:09:18

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