Task 38615187
| Name | p38_2_A09_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND9729_0 |
| Workunit | 31567489 |
| Created | 17 Apr 2026, 16:47:17 UTC |
| Sent | 17 Apr 2026, 16:55:42 UTC |
| Report deadline | 22 Apr 2026, 16:55:42 UTC |
| Received | 17 Apr 2026, 16:59:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598690 |
| Run time | 1 min 13 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,129.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 252.69 MB |
| Peak swap size | 12.09 GB |
| Peak disk usage | 2.79 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:56:49 (10704): wrapper (7.9.26016): starting
18:56:49 (10704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
18:56:51 (10704): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:56:51 (10704): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 889, in create_system
self.set_atmforce()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 853, in set_atmforce
self.add_forces_to_atmforce()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 234, in add_forces_to_atmforce
force14 = separate14(self.system.getForce(i))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\utils\AtomUtils.py", line 817, in separate14
force14.addBond(p1, p2, [chargeprod, sigma, epsilon])
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 6052, in addBond
return _openmm.CustomBondForce_addBond(self, *args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: must be real number, not list
Additional information:
Wrong number or type of arguments for overloaded function 'CustomBondForce_addBond'.
Possible C/C++ prototypes are:
OpenMM::CustomBondForce::addBond(int,int,std::vector< double,std::allocator< double > > const &)
OpenMM::CustomBondForce::addBond(int,int)
18:57:00 (10704): C:/Windows/system32/cmd.exe exited; CPU time 0.015625
18:57:00 (10704): app exit status: 0x16
18:57:00 (10704): called boinc_finish(195)
0 bytes in 0 Free Blocks.
428 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 414546 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x0000020389CCD280, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835455} normal block at 0x0000020389CCDD70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835444} normal block at 0x0000020389CCDC90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835433} normal block at 0x0000020389CCD830, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835402} normal block at 0x000002038BA2E220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835391} normal block at 0x000002038BA42520, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835388} normal block at 0x0000020389C9ED90, 8 bytes long.
Data: < ´‹ > 00 00 B4 8B 03 02 00 00
{3834667} normal block at 0x000002038BA41440, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833973} normal block at 0x0000020389C9E6B0, 8 bytes long.
Data: <Àå׉ > C0 E5 D7 89 03 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000020389C96730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000020389C94C90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000020389CAA340, 16 bytes long.
Data: <Ȭʉ > C8 AC CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020389CAA020, 16 bytes long.
Data: < ¬Ê‰ > A0 AC CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020389CA3AA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000020389CAA660, 16 bytes long.
Data: <x¬Ê‰ > 78 AC CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020389CAA160, 16 bytes long.
Data: <P¬Ê‰ > 50 AC CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020389CA9FD0, 16 bytes long.
Data: <(¬Ê‰ > 28 AC CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020389CAA4D0, 16 bytes long.
Data: < ¬Ê‰ > 00 AC CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020389CA5F90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000020389CA9F80, 16 bytes long.
Data: <È#ɉ > C8 23 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020389CA3920, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000020389CAA0C0, 16 bytes long.
Data: < #ɉ > A0 23 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020389CAA570, 16 bytes long.
Data: <x#ɉ > 78 23 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020389CA9F30, 16 bytes long.
Data: <P#ɉ > 50 23 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020389CA99E0, 16 bytes long.
Data: <(#ɉ > 28 23 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020389CA9DF0, 16 bytes long.
Data: < #ɉ > 00 23 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020389CAA2F0, 16 bytes long.
Data: <Ø"ɉ > D8 22 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020389CA47C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000020389CA9DA0, 16 bytes long.
Data: <°"ɉ > B0 22 C9 89 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020389C922B0, 320 bytes long.
Data: <  ʉ ÀGʉ > A0 9D CA 89 03 02 00 00 C0 47 CA 89 03 02 00 00
{282} normal block at 0x0000020389CAA480, 16 bytes long.
Data: <à«Ê‰ > E0 AB CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020389CA9D50, 16 bytes long.
Data: <¸«Ê‰ > B8 AB CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020389CA4040, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000020389CA9D00, 16 bytes long.
Data: < «Ê‰ > 90 AB CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020389CA4520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000020389CAA700, 16 bytes long.
Data: <تʉ > D8 AA CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020389CAA200, 16 bytes long.
Data: <°ªÊ‰ > B0 AA CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020389CA9CB0, 16 bytes long.
Data: < ªÊ‰ > 88 AA CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020389CAA2A0, 16 bytes long.
Data: <`ªÊ‰ > 60 AA CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020389CAA430, 16 bytes long.
Data: <8ªÊ‰ > 38 AA CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020389CAA8E0, 16 bytes long.
Data: < ªÊ‰ > 10 AA CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020389CA9C10, 16 bytes long.
Data: < cʉ > 80 63 CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020389CA6380, 40 bytes long.
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{268} normal block at 0x0000020389CA9A80, 16 bytes long.
Data: <ð©Ê‰ > F0 A9 CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020389CA9B70, 16 bytes long.
Data: <ȩʉ > C8 A9 CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020389CA4160, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000020389CA9A30, 16 bytes long.
Data: < ©Ê‰ > A0 A9 CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020389CAA9A0, 992 bytes long.
Data: <0šÊ‰ `Aʉ > 30 9A CA 89 03 02 00 00 60 41 CA 89 03 02 00 00
{100} normal block at 0x0000020389CA41C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000020389C9E930, 16 bytes long.
Data: <°^ʉ > B0 5E CA 89 03 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000020389CA5EB0, 40 bytes long.
Data: <0éɉ ÀAʉ > 30 E9 C9 89 03 02 00 00 C0 41 CA 89 03 02 00 00
{77} normal block at 0x0000020389C9E430, 16 bytes long.
Data: < êS0÷ > 80 EA 53 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020389C9E0C0, 16 bytes long.
Data: <@éS0÷ > 40 E9 53 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020389C9E070, 16 bytes long.
Data: <øWP0÷ > F8 57 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020389C9E890, 16 bytes long.
Data: <ØWP0÷ > D8 57 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020389C9E8E0, 16 bytes long.
Data: <P P0÷ > 50 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020389C9E3E0, 16 bytes long.
Data: <0 P0÷ > 30 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020389C9E110, 16 bytes long.
Data: <à P0÷ > E0 02 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020389C9E7F0, 16 bytes long.
Data: < P0÷ > 10 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020389C9E7A0, 16 bytes long.
Data: <p P0÷ > 70 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020389C9E570, 16 bytes long.
Data: < ÀN0÷ > 18 C0 4E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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