版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

>论坛更新日志 (3700)
>基金申请 (1337)
>论文道贺祈福 (515)
>导师招生 (274)
>招聘信息布告栏 (226)
>论文投稿 (145)
>虫友互识 (127)
>文献求助 (109)
>学术会议 (107)
>硕博家园 (66)
>休闲灌水 (50)
>考研 (49)
>教师之家 (42)
>考博 (34)
>公派出国 (22)
>博后之家 (20)

返回列表

zhangguangping

木虫 (著名写手)

应助: 71 (初中生)
贵宾: 0.031
金币: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
性别: GG
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 ]

回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

[软件编译交流]如下的编译问题你了解多少？已经有19人回复
vasp5.2 openmpi+intel+mkl编译，能量正值问题已经有7人回复
Dalton2011并行编译详记已经有33人回复
vsap 5.2 环境和编译问题已经有14人回复
请教一个fortran小程序编译出错的问题，谢谢已经有9人回复
【求助】安装siesta2.0.2时如何编译arch.make？？已经有17人回复
【求助】mac的编译环境xcode的使用问题已经有5人回复
【求助】vasp编译问题，请自己动手安装成功的人回复！已经有9人回复
【求助】使用按照版主编译出来的music_gcmc.exe运行自带的第8个例子的问题已经有10人回复
【求助】vasp安装与编译问题(100金币) 已经有10人回复
【讨论】求助cpmd的编译问题已经有4人回复
【求助】linux下lapack库编译测试错误已经有3人回复
【原创+分享】dalton-2.0的编译配置已经有12人回复

弘德明志博学笃行

1楼 2010-04-03 21:27:44

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

coolrainbow

木虫 (著名写手)

未来国家冻凉

QC强帖: 11
应助: 1 (幼儿园)
贵宾: 0.1
金币: 3979.5
散金: 10
红花: 50
帖子: 1137
在线: 272.3小时
虫号: 239560
注册: 2006-04-07
性别: GG
专业: 理论和计算化学

★ ★ ★ ★
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

赞一下(2人)

回复此楼

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

2楼2010-04-05 18:24:21

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: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
性别: GG
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！

赞一下

回复此楼

弘德明志博学笃行

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: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
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：：：：：

赞一下

回复此楼

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)
贵宾: 0.031
金币: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
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：：：：：

赞一下

回复此楼

弘德明志博学笃行

5楼2010-04-06 08:44:25

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: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
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：：：：：

赞一下

回复此楼

弘德明志博学笃行

6楼2010-04-06 08:45:35

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: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
性别: GG
专业: 原子和分子物理

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：：：：：

赞一下

回复此楼

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

木虫 (著名写手)

应助: 71 (初中生)
贵宾: 0.031
金币: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
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！

赞一下

回复此楼

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

至尊木虫 (著名写手)

应助: 4 (幼儿园)
金币: 10199.1
散金: 2
帖子: 2953
在线: 459.9小时
虫号: 3657
注册: 2003-03-18
性别: GG
专业: 化学动力学

★
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

赞一下(1人)

回复此楼

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

木虫 (著名写手)

应助: 71 (初中生)
贵宾: 0.031
金币: 1974.1
散金: 9059
红花: 79
帖子: 2681
在线: 2128.8小时
虫号: 529624
注册: 2008-03-20
性别: GG
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？

赞一下

回复此楼

弘德明志博学笃行

10楼2010-04-06 17:09:18

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 zhangguangping 的主题更新

返回列表

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[基金申请] 面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！ +23	低垂的野花 2026-07-31	31/1550	2026-08-07 12:22 by speculiar
[基金申请] filecode +14	等待解的谜 2026-08-06	19/950	2026-08-07 12:20 by wlwhappy
[基金申请] filecode变化情况 +3	布布和一二 2026-08-07	9/450	2026-08-07 12:19 by 医学老男孩
[基金申请] 关于豆爷回答的JTJC与%2F数量 +3	yang182083 2026-08-06	4/200	2026-08-07 11:07 by 虫友是什么虫
[基金申请] 听说今天filecode变了 +21	布布和一二 2026-08-06	44/2200	2026-08-07 10:11 by 布布和一二
[基金申请] 固定端突然变了，今天 +4	archvillain 2026-08-06	8/400	2026-08-07 08:06 by 带你看大海
[基金申请] filecode +8	布布和一二 2026-08-06	11/550	2026-08-06 20:41 by tangpu318
[基金申请] 大家散了吧，后缀研究没有意义，别浪费时间了，过好目前的每一天，不要焦虑 +5	Tide man 2026-08-06	6/300	2026-08-06 20:19 by 苏知砚
[有机交流] 一个有机合成实验室都需要哪些设备？ 50+3	kf2781974 2026-07-31	12/600	2026-08-06 15:11 by eddyin
[基金申请] 求各位大神看下 100+6	hpkpkpkp 2026-08-05	33/1650	2026-08-06 14:49 by zhiyanjiang
[基金申请] 影响面上的因素 +8	布布和一二 2026-08-05	11/550	2026-08-06 10:41 by 宝贝虫子
[基金申请] 8月时间戳变的，举个手。玩一下，释放压力 +9	archvillain 2026-08-04	11/550	2026-08-05 20:06 by wlwhappy
[基金申请] 好消息？这个有何含义？？？ +8	Tide man 2026-08-05	10/500	2026-08-05 16:14 by xmuxiaoyu
[考博] 【2027博士申请】纳米药物递送方向 20+3	13586093586 2026-08-03	4/200	2026-08-05 09:59 by lfy8008
[基金申请] 有没有H口的？有收到消息的吗？ +3	超级海虾 2026-08-04	3/150	2026-08-04 17:26 by 学教育滴
[论文投稿] 十年后又回来了，论文投稿求助 +3	哈哈114477 2026-08-01	3/150	2026-08-04 15:40 by tegsgjy20
[基金申请] 纯娱乐，不喜欢勿喷 +7	Tide man 2026-08-04	10/500	2026-08-04 15:10 by loufangrui
[基金申请] 面上提前没消息，有中的吗 +14	archvillain 2026-08-02	18/900	2026-08-04 14:42 by archvillain
[基金申请] 娱乐 +4	Tide man 2026-08-03	4/200	2026-08-04 11:51 by wgch518
[基金申请] 什么时候能放榜呀？ +3	Jacob678 2026-08-03	3/150	2026-08-03 16:14 by gltch

24小时热门版块排行榜

[交流] 【求助】dalton-2.0编译及测试问题【完结】 已有3人参与

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

[交流] 【求助】dalton-2.0编译及测试问题【完结】已有3人参与