Task 38630071
| Name | JNK1_RE_A13_A14_r0_2-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-2-6-RND5819_0 |
| Workunit | 31579427 |
| Created | 25 Apr 2026, 10:06:10 UTC |
| Sent | 25 Apr 2026, 10:06:12 UTC |
| Report deadline | 30 Apr 2026, 10:06:12 UTC |
| Received | 25 Apr 2026, 10:10:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642970 |
| Run time | 55 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 86,024.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 23.96 MB |
| Peak swap size | 12.85 MB |
| Peak disk usage | 1.49 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:08:04 (10440): wrapper (7.9.26016): starting
12:08:04 (10440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
12:08:05 (10440): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:05 (10440): 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)
12:08:21 (10440): C:/Windows/system32/cmd.exe exited; CPU time 0.390625
12:08:21 (10440): app exit status: 0x16
12:08:21 (10440): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 366085 bytes.
Dumping objects ->
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{3835188} normal block at 0x0000029D24DF4F60, 48 bytes long.
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{3835177} normal block at 0x0000029D24DF4EF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835166} normal block at 0x0000029D24DF4E80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x0000029D24DF4DA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835124} normal block at 0x0000029D26AF9100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835111} normal block at 0x0000029D24DED520, 8 bytes long.
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{3833961} normal block at 0x0000029D24DED980, 8 bytes long.
Data: <ÀØÝ$ > C0 D8 DD 24 9D 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029D24DE0FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <Xhß$ > 58 68 DF 24 9D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029D24DF5D90, 16 bytes long.
Data: <0hß$ > 30 68 DF 24 9D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029D24DF6100, 16 bytes long.
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{289} normal block at 0x0000029D24DF49B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000029D24DF6060, 16 bytes long.
Data: < ÇÝ$ > 18 C7 DD 24 9D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029D24DF0B50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000029D24DF5840, 16 bytes long.
Data: <ðÆÝ$ > F0 C6 DD 24 9D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029D24DF5700, 16 bytes long.
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{283} normal block at 0x0000029D24DF5FC0, 16 bytes long.
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{282} normal block at 0x0000029D24DF5A20, 16 bytes long.
Data: <xÆÝ$ > 78 C6 DD 24 9D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029D24DF6470, 16 bytes long.
Data: <PÆÝ$ > 50 C6 DD 24 9D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029D24DF57F0, 16 bytes long.
Data: <(ÆÝ$ > 28 C6 DD 24 9D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029D24DF0730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000029D24DF5CF0, 16 bytes long.
Data: < ÆÝ$ > 00 C6 DD 24 9D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029D24DDC600, 320 bytes long.
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{276} normal block at 0x0000029D24DF5F20, 16 bytes long.
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{275} normal block at 0x0000029D24DF6290, 16 bytes long.
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{274} normal block at 0x0000029D24DF1510, 32 bytes long.
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{273} normal block at 0x0000029D24DF5660, 16 bytes long.
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{272} normal block at 0x0000029D24DF1030, 32 bytes long.
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{268} normal block at 0x0000029D24DF5C00, 16 bytes long.
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{267} normal block at 0x0000029D24DF61F0, 16 bytes long.
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{266} normal block at 0x0000029D24DF57A0, 16 bytes long.
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{264} normal block at 0x0000029D24DF6150, 16 bytes long.
Data: <ÐOß$ > D0 4F DF 24 9D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029D24DF4FD0, 40 bytes long.
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{262} normal block at 0x0000029D24DF58E0, 16 bytes long.
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{261} normal block at 0x0000029D24DF63D0, 16 bytes long.
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{260} normal block at 0x0000029D24DF08B0, 32 bytes long.
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{259} normal block at 0x0000029D24DF64C0, 16 bytes long.
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{258} normal block at 0x0000029D24DF6580, 992 bytes long.
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{94} normal block at 0x0000029D24DF0D30, 32 bytes long.
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{93} normal block at 0x0000029D24DEDE80, 16 bytes long.
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{92} normal block at 0x0000029D24DDE6B0, 40 bytes long.
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{71} normal block at 0x0000029D24DEDA20, 16 bytes long.
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{69} normal block at 0x0000029D24DED9D0, 16 bytes long.
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{68} normal block at 0x0000029D24DEDD90, 16 bytes long.
Data: <ØW“mö > D8 57 93 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029D24DED020, 16 bytes long.
Data: <P “mö > 50 04 93 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029D24DED0C0, 16 bytes long.
Data: <0 “mö > 30 04 93 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029D24DED1B0, 16 bytes long.
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{64} normal block at 0x0000029D24DED3E0, 16 bytes long.
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{63} normal block at 0x0000029D24DEDCA0, 16 bytes long.
Data: <p “mö > 70 04 93 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029D24DEDC00, 16 bytes long.
Data: < À‘mö > 18 C0 91 6D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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