When MolDS.out is executed with a input file of which the contents are constructed from arbitrary characters (For example aa),
the process aborts with the following messages:
>>>>> Welcome to the MolDS world at 2012/10/6(Sat.) 18:3:26 <<<<<
********** START: Parse input **********
Total number of atoms: 0
Total number of valence AOs: 0
Total number of valence electrons: 0
When MolDS.out is executed with a input file of which the contents are constructed from arbitrary characters (For example aa), the process aborts with the following messages:
********** START: Parse input ********** Total number of atoms: 0 Total number of valence AOs: 0 Total number of valence electrons: 0
| i-th | atom type | xa.u. | ya.u. | za.u. | | xangst. | yangst. | zangst. |
| xa.u. | ya.u. | za.u. | | xangst. | yangst. | zangst. | Center of Mass: -nan -nan -nan -nan -nan -nan
| xa.u. | ya.u. | za.u. | | xangst. | yangst. | zangst. | Center of Core: -nan -nan -nan -nan -nan -nan
SCF conditions: Max iterations: 100 RMS density: 1.000000e-08 Damping threshold: 1.000000e+00 Damping weight: 8.000000e-01 DIIS number of error vectors: 5 DIIS starting error: 1.000000e-02 DIIS ending error: 1.000000e-08 van der Waals (vdW) correction: no
Memory conditions: Heap limit: 2.560000e+02MB
Input terms: aa |
********** DONE: Parse input ***********
********** START: CNDO/2-SCF ********** *** glibc detected *** ./MolDS.out: free(): invalid pointer: 0x00007fcf33737e98 ***
Backtrace: =========
/lib/libc.so.6(+0x77806)0x7fcf33430806 /lib/libc.so.6(cfree+0x73)0x7fcf334370d3 ./MolDS.out0x436ddf ./MolDS.out0x4a6f82 ./MolDS.out0x471c4f ./MolDS.out0x530fbf ./MolDS.out0x530aea ./MolDS.out0x406464 /lib/libc.so.6(libc_start_main+0xfd)0x7fcf333d7c4d ./MolDS.out0x405b69
Memory map: ========
00400000-005dd000 r-xp 00000000 08:01 403396 /home/okuyama/work/molds/trunk/src/MolDS.out 007dd000-007eb000 rw-p 001dd000 08:01 403396 /home/okuyama/work/molds/trunk/src/MolDS.out 0212d000-0214e000 rw-p 00000000 00:00 0 heap 7fcf2c000000-7fcf2c021000 rw-p 00000000 00:00 0 7fcf2c021000-7fcf30000000 ---p 00000000 00:00 0 7fcf32fb5000-7fcf331b5000 rw-p 00000000 00:00 0 7fcf331b5000-7fcf331b7000 r-xp 00000000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf331b7000-7fcf333b7000 ---p 00002000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf333b7000-7fcf333b8000 r--p 00002000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf333b8000-7fcf333b9000 rw-p 00003000 08:01 2103275 /lib/libdl-2.11.1.so 7fcf333b9000-7fcf33533000 r-xp 00000000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33533000-7fcf33732000 ---p 0017a000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33732000-7fcf33736000 r--p 00179000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33736000-7fcf33737000 rw-p 0017d000 08:01 2103271 /lib/libc-2.11.1.so 7fcf33737000-7fcf3373c000 rw-p 00000000 00:00 0 7fcf3373c000-7fcf33752000 r-xp 00000000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33752000-7fcf33951000 ---p 00016000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33951000-7fcf33952000 r--p 00015000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33952000-7fcf33953000 rw-p 00016000 08:01 2097392 /lib/libgcc_s.so.1 7fcf33953000-7fcf33a49000 r-xp 00000000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33a49000-7fcf33c49000 ---p 000f6000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33c49000-7fcf33c50000 r--p 000f6000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33c50000-7fcf33c52000 rw-p 000fd000 08:01 1311740 /usr/lib/libstdc++.so.6.0.13 7fcf33c52000-7fcf33c67000 rw-p 00000000 00:00 0 7fcf33c67000-7fcf33ce9000 r-xp 00000000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33ce9000-7fcf33ee8000 ---p 00082000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33ee8000-7fcf33ee9000 r--p 00081000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33ee9000-7fcf33eea000 rw-p 00082000 08:01 2103254 /lib/libm-2.11.1.so 7fcf33eea000-7fcf33f02000 r-xp 00000000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf33f02000-7fcf34101000 ---p 00018000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf34101000-7fcf34102000 r--p 00017000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf34102000-7fcf34103000 rw-p 00018000 08:01 2103269 /lib/libpthread-2.11.1.so 7fcf34103000-7fcf34107000 rw-p 00000000 00:00 0 7fcf34107000-7fcf341d3000 r-xp 00000000 08:01 4195560 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so 7fcf341d3000-7fcf343d2000 ---p 000cc000 08:01 4195560 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so 7fcf343d2000-7fcf343dc000 rw-p 000cb000 08:01 4195560 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so 7fcf343dc000-7fcf343f3000 rw-p 00000000 00:00 0 7fcf343f3000-7fcf3520a000 r-xp 00000000 08:01 4334060 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 7fcf3520a000-7fcf35409000 ---p 00e17000 08:01 4334060 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 7fcf35409000-7fcf3541d000 rw-p 00e16000 08:01 4334060 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 7fcf3541d000-7fcf3542d000 rw-p 00000000 00:00 0 7fcf3542d000-7fcf36125000 r-xp 00000000 08:01 4335992 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 7fcf36125000-7fcf36324000 ---p 00cf8000 08:01 4335992 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 7fcf36324000-7fcf3647c000 rw-p 00cf7000 08:01 4335992 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 7fcf3647c000-7fcf3647f000 rw-p 00000000 00:00 0 7fcf3647f000-7fcf36a0d000 r-xp 00000000 08:01 4335984 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 7fcf36a0d000-7fcf36c0d000 ---p 0058e000 08:01 4335984 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 7fcf36c0d000-7fcf36c1b000 rw-p 0058e000 08:01 4335984 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 7fcf36c1b000-7fcf36c20000 rw-p 00000000 00:00 0 7fcf36c20000-7fcf36c40000 r-xp 00000000 08:01 2103256 /lib/ld-2.11.1.soアボートしました