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forcer 0.99 -o, --opls Use OPLS/AA parameters -g, --gaff Use GAFF parameters -l, --lj Use Lennard-Jones parameters -a, --amber Use Amber99 parameters -c, --charmm Use CHARMM 27 parameters Group: ForceField A Force Field must be specified |
| 91 |
-i, --input=filename input file name -V, --version Print version and exit %s |
| 92 |
-h, --help Print help and exit |
| 93 |
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| 94 |
Usage: %s [OPTIONS]... |
| 95 |
%s: %d options of group ForceField were given. One is required.%s |
| 96 |
%s: '--input' ('-i') option required%s |
| 97 |
%s: `--input' (`-i') option given more than once%s |
| 98 |
%s: `--charmm' (`-c') option given more than once%s |
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%s: `--amber' (`-a') option given more than once%s |
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%s: `--lj' (`-l') option given more than once%s |
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%s: `--gaff' (`-g') option given more than once%s |
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%s: `--opls' (`-o') option given more than once%s |
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hVi:calgo opls gaff lj amber charmm input version help Error opening the vanDerWaals parameter file: %s |
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Have you tried setting the FORCE_PARAM_PATH environment variable? |
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No matches found with BaseType! |
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trying with BaseType %s |
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No matches found for %s, Found %d atoms |
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%d Atom Types read from VDW file |
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/ /usr/local/oopse/share/forceFields/ FORCE_PARAM_PATH r oplsaal.vdw gaff.vdw LJ.vdw amber99.vdw charmm27.vdw Does not have input file name C unknown Could not open PDB file %s |
| 114 |
r HETATM ATOM ENDMDL TER END END unknown in your system. This program was not built to run on the processor |
| 115 |
Fatal Error : GenuineIntel T7 h$ h `$ V X$ i P$ c H$ a D$ l <$ g 4$ o 9 ,9, D9 L9 X9@t0xX 89dt<vector<T> too long vector<T> too long d9 t9 9 9 9 9D9 9L9St11logic_error St12length_error St8bad_cast NSt6locale5facetE St10ctype_base St5ctypeIcE 9 97VDWAtom |
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"& 7 /& Ơ L& g ^& ,^ " t& <` & & g & " & & <command line> /export/home/gb.local/rpm/BUILD/glibc-2.3.2/build-i586-linux/config.h <built-in> abi-note.S /export/home/gb.local/rpm/BUILD/glibc-2.3.2/build-i586-linux/csu/abi-tag.h init.c /export/home/gb.local/rpm/BUILD/glibc-2.3.2/build-i586-linux/csu/crti.S /export/home/gb.local/rpm/BUILD/glibc-2.3.2/build-i586-linux/csu/defs.h initfini.c call_gmon_start crtbegin.c __icrt_terminate __EH_FRAME_BEGIN__ current_sl __do_register_frame __do_deregister_frame __dtors_list_end __libc_do_global_destruction _dummy_ref1 _dummy_ref2 crtend.c __icrt_init __ctors_list_end __icrt_do_global_construction /export/home/gb.local/rpm/BUILD/glibc-2.3.2/build-i586-linux/csu/crtn.S ../forcerCmd.c clear_given clear_args gengetopt_strdup reset_group_ForceField cmdline_parser_internal long_options.310 ../forcer.cpp _2il0floatpacket.1 main$$LSDA _ZSt9_Ios_init _ZSt10_Wios_init __sti__$E _ZSt4endlIcSt11char_traitsIcEERSt13basic_ostreamIT_T0_ES6_$$LSDA _ZStlsISt11char_traitsIcEERSt13basic_ostreamIcT_ES5_PKc$$LSDA _ZSt9use_facetISt5ctypeIcEERKT_RKSt6locale$$LSDA _ZNSo6sentryD1Ev$$LSDA _ZNSo3putEc$$LSDA _ZNSt6vectorIP5AtypeSaIS1_EE9_Insert_nEPS1_jRKS1_$$LSDA _ZNSt6localeD1Ev$$LSDA _ZNSt12length_errorD1Ev$$LSDA _ZNSt12length_errorD0Ev$$LSDA _ZNSs5_CopyEjj$$LSDA _ZNKSt11logic_error4whatEv$$LSDA _ZNSt11logic_errorD1Ev$$LSDA _ZNSt11logic_errorD2Ev$$LSDA _ZNSt11logic_errorD0Ev$$LSDA _ZNSt6vectorIP7VDWAtomSaIS1_EEaSERKS3_$$LSDA __link _ZSt6_VBITS __init_0 ../PDBReader.cpp _ZN9PDBReaderC9Ev$$LSDA _ZN9PDBReaderD9Ev$$LSDA _ZN9PDBReader11getAtomListEv$$LSDA _ZNSt6vectorIP7VDWAtomSaIS1_EE9_Insert_nEPS1_jRKS1_$$LSDA _ZNSt6vectorIP7VDWAtomSaIS1_EE7reserveEj$$LSDA _ZNSt6vectorIP7VDWAtomSaIS1_EEC9ERKS3_$$LSDA ../VDWAtom.cpp shared/libirc/vecmem.c fastcopy.K fastcopy.H fastcopy.J fastcopy fastcopy.A fastset.K fastset.H fastset.J fastset fastset.A fastzero.K fastzero.H fastzero.J fastzero fastzero.A shared/libirc/proc_init.c __bad_processor_detected __intel_proc_init_ftzdaz topper tip.top ck2 Got0 ShrtAlign now.dw.aligned ck.mem.ops.method setPxDx Tst2 P0D16 P0D15 P0D14 P0D13 P0D12 P0D11 P0D10 P0D9 P0D8 P0D7 P0D6 P0D5 P0D4 P0D3 P0D2 P0D1 P0D0 P1D16 P1D15 P1D14 P1D13 P1D12 P1D11 P1D10 P1D9 P1D8 P1D7 P1D6 P1D5 P1D4 P1D3 P1D2 P1D1 P1D0 P2D16 P2D15 P2D14 P2D13 P2D12 P2D11 P2D10 P2D9 P2D8 P2D7 P2D6 P2D5 P2D4 P2D3 P2D2 P2D1 P2D0 P3D16 P3D15 P3D14 P3D13 P3D12 P3D11 P3D10 P3D9 P3D8 P3D7 P3D6 P3D5 P3D4 P3D3 P3D2 P3D1 P3D0 ck.use.sse2 P3byte32.pre rep.sto i.use.sse2 got.zero align.for.sse2 aligned.now byte32sse2.pre SSExDx SSE0Q8 SSE0Q7 SSE0Q6 SSE0Q5 SSE0Q4 SSE0Q3 SSE0Q2 SSE0Q1 SSE0Q0 SSE1Q8 SSE1Q7 SSE1Q6 SSE1Q5 SSE1Q4 SSE1Q3 SSE1Q2 SSE1Q1 SSE1Q0 SSE2Q8 SSE2Q7 SSE2Q6 SSE2Q5 SSE2Q4 SSE2Q3 SSE2Q2 SSE2Q1 SSE2Q0 SSE3Q8 SSE3Q7 SSE3Q6 SSE3Q5 SSE3Q4 SSE3Q3 SSE3Q2 SSE3Q1 SSE3Q0 SSE4Q8 SSE4Q7 SSE4Q6 SSE4Q5 SSE4Q4 SSE4Q3 SSE4Q2 SSE4Q1 SSE4Q0 SSE5Q8 SSE5Q7 SSE5Q6 SSE5Q5 SSE5Q4 SSE5Q3 SSE5Q2 SSE5Q1 SSE5Q0 SSE6Q8 SSE6Q7 SSE6Q6 SSE6Q5 SSE6Q4 SSE6Q3 SSE6Q2 SSE6Q1 SSE6Q0 SSE7Q8 SSE7Q7 SSE7Q6 SSE7Q5 SSE7Q4 SSE7Q3 SSE7Q2 SSE7Q1 SSE7Q0 SSE8Q8 SSE8Q7 SSE8Q6 SSE8Q5 SSE8Q4 SSE8Q3 SSE8Q2 SSE8Q1 SSE8Q0 SSE9Q8 SSE9Q7 SSE9Q6 SSE9Q5 SSE9Q4 SSE9Q3 SSE9Q2 SSE9Q1 SSE9Q0 SSE10Q8 SSE10Q7 SSE10Q6 SSE10Q5 SSE10Q4 SSE10Q3 SSE10Q2 SSE10Q1 SSE10Q0 SSE11Q8 SSE11Q7 SSE11Q6 SSE11Q5 SSE11Q4 SSE11Q3 SSE11Q2 SSE11Q1 SSE11Q0 SSE12Q8 SSE12Q7 SSE12Q6 SSE12Q5 SSE12Q4 SSE12Q3 SSE12Q2 SSE12Q1 SSE12Q0 SSE13Q8 SSE13Q7 SSE13Q6 SSE13Q5 SSE13Q4 SSE13Q3 SSE13Q2 SSE13Q1 SSE13Q0 SSE14Q8 SSE14Q7 SSE14Q6 SSE14Q5 SSE14Q4 SSE14Q3 SSE14Q2 SSE14Q1 SSE14Q0 SSE15Q8 SSE15Q7 SSE15Q6 SSE15Q5 SSE15Q4 SSE15Q3 SSE15Q2 SSE15Q1 SSE15Q0 do.rep.sto P3alignOn8 P3alignedOn8 P3byte32 P3byte32.nt mmx.handle.leftovers P3byte32.emms byte32sse2 sse2.nt.movle odd.byte doneit movle1 not1 not.got.1 not.got.2 ck0 not.got.3 copy.forward do.pushes fwdPxDx Quik.quit Tst2.got dw.ok P0D19 P0D18 P0D17 P1D19 P1D18 P1D17 P2D19 P2D18 P2D17 P3D19 P3D18 P3D17 mmx.cpy rep.movl sse2.cpy aligned.now.ck.size sse2.too.small sse2.nt.move both.aligned.pre SSE.src Fix16EndTable movdqa1 movdqa.epi movdqa2 movdqa3 movdqa4 movdqa5 movdqa6 movdqa7 movdqa8 movdqa9 movdqa10 movdqa11 movdqa12 movdqa13 movdqa14 movdqa15 both.aligned fix.16b Fix16EndTableb do.rep.movl mmx.align.to.8 mmx.aligned.on.8 byte8 do.mmx.6 byte8.end mmx6 byte8.nt.top byte8.top fix16.8b fix16.7b fix16.6b fix16.5b fix16.4b fix16.3b fix16.2b fix16.1b fix16.0b fix16.8 fix16.7 fix16.6 fix16.5 fix16.4 fix16.3 fix16.2 fix16.1 fix16.0 sse2.align.tbl sse2.align.tbl.1 sse2.align.tbl.2 sse2.align.tbl.3 sse2.align.tbl.0 copy.backwards bk.align bk.dw.aligned bk.ck.use.sse2 bkPxDx bk.ck.sse2.alignment bk.sse2.align bk.sse2.cpy.pre bk.got2 bk.sse2.cpy.end bk.sse2.cpy bk.do.reg.movl bk.byte8 bkP0D16 bkP0D15 bkP0D14 bkP0D13 bkP0D12 bkP0D11 bkP0D10 bkP0D9 bkP0D8 bkP0D7 bkP0D6 bkP0D5 bkP0D4 bkP0D3 bkP0D2 bkP0D1 bkP0D0 bkP1D16 bkP1D15 bkP1D14 bkP1D13 bkP1D12 bkP1D11 bkP1D10 bkP1D9 bkP1D8 bkP1D7 bkP1D6 bkP1D5 bkP1D4 bkP1D3 bkP1D2 bkP1D1 bkP1D0 bkP2D16 bkP2D15 bkP2D14 bkP2D13 bkP2D12 bkP2D11 bkP2D10 bkP2D9 bkP2D8 bkP2D7 bkP2D6 bkP2D5 bkP2D4 bkP2D3 bkP2D2 bkP2D1 bkP2D0 bkP3D16 bkP3D15 bkP3D14 bkP3D13 bkP3D12 bkP3D11 bkP3D10 bkP3D9 bkP3D8 bkP3D7 bkP3D6 bkP3D5 bkP3D4 bkP3D3 bkP3D2 bkP3D1 bkP3D0 mul64_gcc.s shiftl64_gcc.s less shiftr64_gcc.s shared/libirc/cpu_disp.c shared/libirc/fast_mem_ops.c intel_id.71.0 _ZTI7VDWAtom _ZSt10unexpectedv _ZZNKSt6vectorIP7VDWAtomSaIS1_EE5_XlenEvEs __ashldi3 _ZNSt9_FacetptrISt5ctypeIcEE6_PsaveE _ZNKSt5ctypeIcE8do_widenEPKcS2_Pc _ZN9PDBReaderC2Ev _ZTSNSt6locale5facetE _ZStlsISt11char_traitsIcEERSt13basic_ostreamIcT_ES5_PKc __cxa_rethrow _ZNSt6vectorIP7VDWAtomSaIS1_EE9_Insert_nEPS1_jRKS1_ __intel_cpu_indicator _ZTVNSt6locale5facetE _ZNSt6locale5facetD0Ev _ZNSt6_WinitC1Ev __intel_proc_init_N.A __intel_proc_init _ZSt18uncaught_exceptionv __intel_new_memcpy __intel_proc_init_B.K _ZN9PDBReaderD1Ev gzopen _ZTISt8bad_cast _ZNSt10ctype_baseD1Ev _DYNAMIC strdup@@GLIBC_2.0 _ZNSt6locale5facetD1Ev _ZTISt10ctype_base _ZNKSt12_String_base5_XranEv _ZNSt10ctype_baseD0Ev _ZNKSt5ctypeIcE10do_tolowerEPcPKc _ZNSt8bad_castD0Ev isspace@@GLIBC_2.0 cmdline_parser _ZSt4cerr _fp_hw _ZNKSt12_String_base5_XlenEv _ZZNKSt6vectorIP5AtypeSaIS1_EE5_XlenEvEs _memcpy_largest_cache_size _VEC_memset fprintf@@GLIBC_2.0 getenv@@GLIBC_2.0 __intel_proc_init_N.K __intel_proc_init_N.J __intel_proc_init_B.A _intel_fast_memset.A __fini_array_end _Z12count_tokensPcS_ set_memcpy_largest_cache_size _ZNSt8_LocinfoD1Ev _ZN9PDBReaderD9Ev _ZNSo3putEc _ZN7VDWAtomC9Ev __dso_handle _ZNSt6vectorIP7VDWAtomSaIS1_EED1Ev _ZN9PDBReaderC1Ev __libc_csu_fini __cxa_atexit@@GLIBC_2.1.3 _ZNKSt9exception4whatEv __intel_proc_init_N.L _ZN9PDBReader11getAtomListEv __intel_proc_init.A _ZTVN10__cxxabiv120__si_class_type_infoE _ZNSsD1Ev _VEC_memcpy _ZNSt8bad_castD1Ev _ZTVSt11logic_error _ZdlPv _ZNSt12length_errorD0Ev _ZNSo6sentryD1Ev tolower@@GLIBC_2.0 _intel_fast_memcpy.J __cxa_end_catch init_mem_ops_method _init _ZNKSt5ctypeIcE10do_toupperEPcPKc malloc@@GLIBC_2.0 _ZNSt11logic_errorD0Ev _ZNKSt5ctypeIcE10do_tolowerEc __gxx_personality_v0 _ZTISt9exception memmove@@GLIBC_2.0 _ZTS7VDWAtom opterr@@GLIBC_2.0 _ZN7VDWAtomD1Ev stderr@@GLIBC_2.0 abort@@GLIBC_2.0 __deregister_frame_info _ZNSt6_WinitD1Ev _ZNSt5ctypeIcE2idE _ZNSt6locale2id7_Id_cntE _ZN9PDBReaderD2Ev _Unwind_Resume _Getctyptab _ZNSt6vectorIP5AtypeSaIS1_EED1Ev _ZNKSt5ctypeIcE9do_narrowEcc _ZNSt15_Atomic_countermmEv _ZNSt6vectorIP7VDWAtomSaIS1_EEaSERKS3_ get_memcpy_largest_cache_size _memcpy_largest_cachelinesize set_memcpy_largest_cachelinesize _ZTVSt12length_error __ashrdi3 _ZN7VDWAtomC2Ev _ZNSt7_LockitD1Ev _ZNSt12length_errorD1Ev _start _ZTISt11logic_error fgets@@GLIBC_2.0 __intel_cpu_indicator_init __intel_proc_init_B __intel_proc_init_P cmdline_parser_print_help _Locksyslock _Unlocksyslock _ZNSt6vectorIP5AtypeSaIS1_EE9_Insert_nEPS1_jRKS1_ _ZTINSt6locale5facetE _ZNSt5ctypeIcED1Ev _ZTVSt10ctype_base _ZTSSt10ctype_base atof@@GLIBC_2.0 override_mem_ops_method _ZNSt6localeD1Ev _ZNKSt5ctypeIcE10do_toupperEc _ZNSo12_Sentry_baseD2Ev _ZNSt8ios_base5clearENSt5_IosbIiE8_IostateEb _ZTSSt8bad_cast cache_values __intel_new_memset _ZNSt8ios_base4InitC1Ev _ZTVSt9exception strncmp@@GLIBC_2.0 _intel_fast_memcpy __fini_array_start _ZTVN10__cxxabiv117__class_type_infoE __cxa_throw __libc_csu_init _ZTISt12length_error _ZTV7VDWAtom __bss_start _ZN9PDBReader11getTotAtomsEv main get_memcpy_largest_cachelinesize gzclose _ZN7VDWAtomD0Ev __intel_proc_init_B.J __intel_proc_init_N cmdline_parser2 _ZNSt5ctypeIcED0Ev _ZTVSt8bad_cast __libc_start_main@@GLIBC_2.0 _ZdaPv __init_array_end toupper@@GLIBC_2.0 _ZNSs5_CopyEjj _ZTISt5ctypeIcE _intel_fast_memset data_start __intel_cpu_indicator_init_ret printf@@GLIBC_2.0 _fini _VEC_memzero _ZNSt8_LocinfoC1EPKc _ZNSt11logic_errorD2Ev _ZN7VDWAtomC1Ev fclose@@GLIBC_2.1 _ZTSSt11logic_error _ZNSt6vectorIP7VDWAtomSaIS1_EEC9ERKS3_ _ZNSt11logic_errorD1Ev __intel_proc_init.H getopt_long@@GLIBC_2.0 _intel_fast_memcpy.A __cxa_finalize@@GLIBC_2.1.3 _ZNSt8ios_base4InitD1Ev _ZNSt6vectorIP7VDWAtomSaIS1_EE7reserveEj _ZTVSt5ctypeIcE strcasecmp@@GLIBC_2.0 _ZNKSt5ctypeIcE9do_narrowEPKcS2_cPc cmdline_parser_init _ZN9PDBReader10setPDBfileEPKc __cxa_begin_catch exit@@GLIBC_2.0 _ZTSSt12length_error atoi@@GLIBC_2.0 _ZSt9use_facetISt5ctypeIcEERKT_RKSt6locale __cxa_allocate_exception gzeof _edata _GLOBAL_OFFSET_TABLE_ free@@GLIBC_2.0 _end _ZSt4endlIcSt11char_traitsIcEERSt13basic_ostreamIT_T0_ES6_ _ZNKSt5ctypeIcE8do_widenEc memset@@GLIBC_2.0 _memcpy_mem_ops_method _ZNKSt6locale9_GetfacetEj get_mem_ops_method _Znwj _ZN9PDBReaderC9Ev __intel_proc_init_P.L __intel_proc_init_B.L strncpy@@GLIBC_2.0 gzgets fopen@@GLIBC_2.1 __init_array_start optarg@@GLIBC_2.0 _intel_fast_memset.J _IO_stdin_used __muldi3 strtok@@GLIBC_2.0 _ZNKSt11logic_error4whatEv _ZNSt15_Atomic_counterppEv gzrewind _ZTSSt5ctypeIcE __data_start cmdline_parser_print_version optind@@GLIBC_2.0 __register_frame_info _ZNSt6locale5facet9_RegisterEv _ZN9PDBReader10TrimSpacesEPc optopt@@GLIBC_2.0 cmdline_parser_free __intel_proc_init_P.A __gmon_start__ |
