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【求助】跑vasp:有时出现这样的问题 已有2人参与
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前面我发了几次编译串行的vasp (用pgi 9.0,acml库，RHEL 5.4系统，两颗双核E5504.跑vasp有些体系行得通，有些却行不通，程序读完输入文件就推出，给出如下的提示。我估计不是vasp本身问题，可能是我装的RHEL 5.4系统中，系统有点问题，不知道我该怎么办。我比较急，搞了1-2个月了，期望得到大家的帮助。 [qltang@qltang1 pgi]$ /opt/software/VASP-CASTEP/vasp_castep/src_vasp_hchen/tmp/vasp.4.6/vasp Before: cur=10485760,hard=-1 After: res=0,cur=-1,hard=-1 vasp.4.6.21 23Feb03 complex POSCAR found : 3 types and 48 ions LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro POSCAR, INCAR and KPOINTS ok, starting setup WARNING: wrap around errors must be expected FFT: planning ... 16 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) *** glibc detected *** /opt/software/VASP-CASTEP/vasp_castep/src_vasp_hchen/tmp/vasp.4.6/vasp: free(): invalid next size (fast): 0x0000000016e46760 *** ======= Backtrace: ========= /lib64/libc.so.6[0x2b12bd0042ef] /lib64/libc.so.6(cfree+0x4b)[0x2b12bd00473b] /opt/software/VASP-CASTEP/vasp_castep/src_vasp_hchen/tmp/vasp.4.6/vasp[0x4f3906] ======= Memory map: ======== 00400000-01818000 r-xp 00000000 08:02 5920278 /opt/software/VASP-CASTEP/vasp_castep/src_vasp_hchen/tmp/vasp.4.6/vasp 01a17000-01a4b000 rwxp 01417000 08:02 5920278 /opt/software/VASP-CASTEP/vasp_castep/src_vasp_hchen/tmp/vasp.4.6/vasp 01a4b000-01dc4000 rwxp 01a4b000 00:00 0 16d79000-17580000 rwxp 16d79000 00:00 0 [heap] 3fd6c00000-3fd6c1c000 r-xp 00000000 08:03 3204371 /lib64/ld-2.5.so 3fd6e1b000-3fd6e1c000 r-xp 0001b000 08:03 3204371 /lib64/ld-2.5.so 3fd6e1c000-3fd6e1d000 rwxp 0001c000 08:03 3204371 /lib64/ld-2.5.so 3fd7c00000-3fd7c82000 r-xp 00000000 08:03 3204376 /lib64/libm-2.5.so 3fd7c82000-3fd7e81000 ---p 00082000 08:03 3204376 /lib64/libm-2.5.so 3fd7e81000-3fd7e82000 r-xp 00081000 08:03 3204376 /lib64/libm-2.5.so 3fd7e82000-3fd7e83000 rwxp 00082000 08:03 3204376 /lib64/libm-2.5.so 3fd8000000-3fd8016000 r-xp 00000000 08:03 3204374 /lib64/libpthread-2.5.so 3fd8016000-3fd8215000 ---p 00016000 08:03 3204374 /lib64/libpthread-2.5.so 3fd8215000-3fd8216000 r-xp 00015000 08:03 3204374 /lib64/libpthread-2.5.so 3fd8216000-3fd8217000 rwxp 00016000 08:03 3204374 /lib64/libpthread-2.5.so 3fd8217000-3fd821b000 rwxp 3fd8217000 00:00 0 3fd8800000-3fd8807000 r-xp 00000000 08:03 3204377 /lib64/librt-2.5.so 3fd8807000-3fd8a07000 ---p 00007000 08:03 3204377 /lib64/librt-2.5.so 3fd8a07000-3fd8a08000 r-xp 00007000 08:03 3204377 /lib64/librt-2.5.so 3fd8a08000-3fd8a09000 rwxp 00008000 08:03 3204377 /lib64/librt-2.5.so 3fdd000000-3fdd00d000 r-xp 00000000 08:03 3202051 /lib64/libgcc_s-4.1.2-20080825.so.1 3fdd00d000-3fdd20d000 ---p 0000d000 08:03 3202051 /lib64/libgcc_s-4.1.2-20080825.so.1 3fdd20d000-3fdd20e000 rwxp 0000d000 08:03 3202051 /lib64/libgcc_s-4.1.2-20080825.so.1 2b12bcf69000-2b12bcf70000 rwxp 2b12bcf69000 00:00 0 2b12bcf91000-2b12bcf92000 rwxp 2b12bcf91000 00:00 0 2b12bcf92000-2b12bd0df000 r-xp 00000000 08:03 3201868 /lib64/libc.so.6 2b12bd0df000-2b12bd2df000 ---p 0014d000 08:03 3201868 /lib64/libc.so.6 2b12bd2df000-2b12bd2e2000 r-xp 0014d000 08:03 3201868 /lib64/libc.so.6 2b12bd2e2000-2b12bd2e4000 rwxp 00150000 08:03 3201868 /lib64/libc.so.6 2b12bd2e4000-2b12d0866000 rwxp 2b12bd2e4000 00:00 0 7fff55c7e000-7fff55e15000 rwxp 7fffffe68000 00:00 0 [stack] ffffffffff600000-ffffffffffe00000 ---p 00000000 00:00 0 [vdso] Aborted [qltang@qltang1 pgi]$ |
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