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zhangguangping

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[交流] 【求助】求助：dalton-2.0编译及测试问题【完结】已有1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 06:55 ]

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