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zhangguangping木虫 (著名写手)
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【求助】dalton-2.0编译及测试问题【完结】 已有3人参与
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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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zhangguangping
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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：：：：： |
4楼2010-04-06 08:42:54
coolrainbow
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2楼2010-04-05 18:24:21
zhangguangping
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3楼2010-04-05 18:30:51
zhangguangping
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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：：：：： |
5楼2010-04-06 08:44:25
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