Task 38643052
| Name | shp2_A16_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6633_0 |
| Workunit | 31589671 |
| Created | 7 May 2026, 10:40:29 UTC |
| Sent | 7 May 2026, 10:40:31 UTC |
| Report deadline | 12 May 2026, 10:40:31 UTC |
| Received | 7 May 2026, 11:09:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 605313 |
| Run time | 25 min 24 sec |
| CPU time | 24 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,251.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.75 MB |
| Peak swap size | 9.88 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:48:55 (4780): wrapper (7.9.26016): starting
05:48:55 (4780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
05:48:57 (4780): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:57 (4780): 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 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
06:13:20 (4780): C:/Windows/system32/cmd.exe exited; CPU time 1499.156250
06:13:20 (4780): app exit status: 0x16
06:13:20 (4780): 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: 24946851 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
{3835208} normal block at 0x0000026A92FA9B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x0000026A92FA9B20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835186} normal block at 0x0000026A92FA99D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x0000026A92FA98F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835144} normal block at 0x0000026A94C0DE50, 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) : {3835131} normal block at 0x0000026A92F7A120, 8 bytes long.
Data: < ð’j > 00 00 F0 92 6A 02 00 00
{3833973} normal block at 0x0000026A92F7A080, 8 bytes long.
Data: < àö’j > A0 E0 F6 92 6A 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000026A92F71950, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000026A92F71EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{300} normal block at 0x0000026A92F807B0, 32 bytes long.
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{298} normal block at 0x0000026A92F87020, 16 bytes long.
Data: < tø’j > 80 74 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026A92F86580, 16 bytes long.
Data: <Xtø’j > 58 74 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026A92F870C0, 16 bytes long.
Data: <0tø’j > 30 74 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026A92F82610, 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 0x0000026A92F86710, 16 bytes long.
Data: <¸ ÷’j > B8 03 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026A92F80B70, 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 0x0000026A92F87070, 16 bytes long.
Data: < ÷’j > 90 03 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026A92F868A0, 16 bytes long.
Data: <h ÷’j > 68 03 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026A92F86E40, 16 bytes long.
Data: <@ ÷’j > 40 03 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026A92F86DA0, 16 bytes long.
Data: < ÷’j > 18 03 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026A92F863F0, 16 bytes long.
Data: <ð ÷’j > F0 02 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026A92F86EE0, 16 bytes long.
Data: <È ÷’j > C8 02 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026A92F806F0, 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 0x0000026A92F863A0, 16 bytes long.
Data: <  ÷’j > A0 02 F7 92 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026A92F702A0, 320 bytes long.
Data: < cø’j ð ø’j > A0 63 F8 92 6A 02 00 00 F0 06 F8 92 6A 02 00 00
{282} normal block at 0x0000026A92F867B0, 16 bytes long.
Data: < tø’j > 10 74 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
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Data: <èsø’j > E8 73 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026A92F80AB0, 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 0x0000026A92F86B20, 16 bytes long.
Data: <Àsø’j > C0 73 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026A92F80270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: < sø’j > 08 73 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026A92F86D00, 16 bytes long.
Data: <àrø’j > E0 72 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026A92F86BC0, 16 bytes long.
Data: <¸rø’j > B8 72 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026A92F86850, 16 bytes long.
Data: < rø’j > 90 72 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026A92F87160, 16 bytes long.
Data: <hrø’j > 68 72 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026A92F86CB0, 16 bytes long.
Data: <@rø’j > 40 72 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026A92F86C10, 16 bytes long.
Data: <p*ø’j > 70 2A F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026A92F82A70, 40 bytes long.
Data: < lø’j PÞÀ”j > 10 6C F8 92 6A 02 00 00 50 DE C0 94 6A 02 00 00
{268} normal block at 0x0000026A92F86A80, 16 bytes long.
Data: < rø’j > 20 72 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026A92F86D50, 16 bytes long.
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{266} normal block at 0x0000026A92F80690, 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 0x0000026A92F86DF0, 16 bytes long.
Data: <Ðqø’j > D0 71 F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026A92F871D0, 992 bytes long.
Data: <ðmø’j ø’j > F0 6D F8 92 6A 02 00 00 90 06 F8 92 6A 02 00 00
{100} normal block at 0x0000026A92F80150, 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 0x0000026A92F7A260, 16 bytes long.
Data: <P+ø’j > 50 2B F8 92 6A 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000026A92F82B50, 40 bytes long.
Data: <`¢÷’j P ø’j > 60 A2 F7 92 6A 02 00 00 50 01 F8 92 6A 02 00 00
{77} normal block at 0x0000026A92F79F40, 16 bytes long.
Data: < êÍ ÷ > 80 EA CD 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000026A92F7A440, 16 bytes long.
Data: <@éÍ ÷ > 40 E9 CD 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000026A92F7A4E0, 16 bytes long.
Data: <øWÊ ÷ > F8 57 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000026A92F7A490, 16 bytes long.
Data: <ØWÊ ÷ > D8 57 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026A92F79AE0, 16 bytes long.
Data: <P Ê ÷ > 50 04 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026A92F79EF0, 16 bytes long.
Data: <0 Ê ÷ > 30 04 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026A92F79E00, 16 bytes long.
Data: <à Ê ÷ > E0 02 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026A92F79EA0, 16 bytes long.
Data: < Ê ÷ > 10 04 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026A92F7A030, 16 bytes long.
Data: <p Ê ÷ > 70 04 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026A92F79A90, 16 bytes long.
Data: < ÀÈ ÷ > 18 C0 C8 80 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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