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zhangguangping木虫 (著名写手)
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[交流]
【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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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：：：：： |
7楼2010-04-06 08:46:10
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
木虫 (著名写手)
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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
30