Task 38643020
| Name | shp2_A10_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0819_0 |
| Workunit | 31589641 |
| Created | 7 May 2026, 10:37:29 UTC |
| Sent | 7 May 2026, 10:37:34 UTC |
| Report deadline | 12 May 2026, 10:37:34 UTC |
| Received | 7 May 2026, 11:03:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 620231 |
| Run time | 2 min 38 sec |
| CPU time | 1 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,031.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.55 MB |
| Peak swap size | 5.30 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:59:58 (15608): wrapper (7.9.26016): starting
20:59:58 (15608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
21:00:10 (15608): Library/usr/bin/tar.exe exited; CPU time 0.203125
21:00:10 (15608): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
21:02:04 (15608): C:/Windows/system32/cmd.exe exited; CPU time 94.671875
21:02:04 (15608): app exit status: 0x16
21:02:04 (15608): 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: 2117359 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x00000224F1C44C60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x00000224F1C452F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x00000224F1C44DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x00000224F37EAC00, 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) : {3835172} normal block at 0x00000224F1C3D0E0, 8 bytes long.
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{3833951} normal block at 0x00000224F1C3D310, 8 bytes long.
Data: <0ØÂñ$ > 30 D8 C2 F1 24 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000224F1C32360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000224F1C2F130, 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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Data: <0kÄñ$ > 30 6B C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000224F1C40F80, 32 bytes long.
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{287} normal block at 0x00000224F1C45AF0, 16 bytes long.
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{286} normal block at 0x00000224F1C46400, 16 bytes long.
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{285} normal block at 0x00000224F1C465E0, 16 bytes long.
Data: < jÄñ$ > 90 6A C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000224F1C44E20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000224F1C46040, 16 bytes long.
Data: <x Ãñ$ > 78 02 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000224F1C40E60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000224F1C45FF0, 16 bytes long.
Data: <P Ãñ$ > 50 02 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000224F1C462C0, 16 bytes long.
Data: <( Ãñ$ > 28 02 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000224F1C45BE0, 16 bytes long.
Data: < Ãñ$ > 00 02 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000224F1C46090, 16 bytes long.
Data: <Ø Ãñ$ > D8 01 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000224F1C46270, 16 bytes long.
Data: <° Ãñ$ > B0 01 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000224F1C45B90, 16 bytes long.
Data: < Ãñ$ > 88 01 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000224F1C41580, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000224F1C46770, 16 bytes long.
Data: <` Ãñ$ > 60 01 C3 F1 24 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000224F1C30160, 320 bytes long.
Data: <pgÄñ$ Äñ$ > 70 67 C4 F1 24 02 00 00 80 15 C4 F1 24 02 00 00
{271} normal block at 0x00000224F1C45AA0, 16 bytes long.
Data: <pjÄñ$ > 70 6A C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000224F1C467C0, 16 bytes long.
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{269} normal block at 0x00000224F1C417C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000224F1C46360, 16 bytes long.
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{267} normal block at 0x00000224F1C41C40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000224F1C45FA0, 16 bytes long.
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{265} normal block at 0x00000224F1C46220, 16 bytes long.
Data: <@iÄñ$ > 40 69 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000224F1C46630, 16 bytes long.
Data: < iÄñ$ > 18 69 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000224F1C458C0, 16 bytes long.
Data: <ðhÄñ$ > F0 68 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000224F1C461D0, 16 bytes long.
Data: <ÈhÄñ$ > C8 68 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000224F1C45F50, 16 bytes long.
Data: < hÄñ$ > A0 68 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000224F1C463B0, 16 bytes long.
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{258} normal block at 0x00000224F1C44F70, 40 bytes long.
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{257} normal block at 0x00000224F1C46450, 16 bytes long.
Data: < hÄñ$ > 80 68 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000224F1C46180, 16 bytes long.
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{255} normal block at 0x00000224F1C41280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000224F1C45C30, 16 bytes long.
Data: <0hÄñ$ > 30 68 C4 F1 24 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000224F1C46830, 992 bytes long.
Data: <0\Äñ$ Äñ$ > 30 5C C4 F1 24 02 00 00 80 12 C4 F1 24 02 00 00
{89} normal block at 0x00000224F1C411C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000224F1C3D9A0, 16 bytes long.
Data: < þÂñ$ > 80 FE C2 F1 24 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000224F1C2FE80, 40 bytes long.
Data: < ÙÃñ$ À Äñ$ > A0 D9 C3 F1 24 02 00 00 C0 11 C4 F1 24 02 00 00
{66} normal block at 0x00000224F1C3D950, 16 bytes long.
Data: < êÁ/ö > 80 EA C1 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000224F1C3D900, 16 bytes long.
Data: <@éÁ/ö > 40 E9 C1 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000224F1C3DC20, 16 bytes long.
Data: <øW¾/ö > F8 57 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000224F1C3DBD0, 16 bytes long.
Data: <ØW¾/ö > D8 57 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000224F1C3D8B0, 16 bytes long.
Data: <P ¾/ö > 50 04 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000224F1C3DEF0, 16 bytes long.
Data: <0 ¾/ö > 30 04 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000224F1C3DC70, 16 bytes long.
Data: <à ¾/ö > E0 02 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000224F1C3DD60, 16 bytes long.
Data: < ¾/ö > 10 04 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000224F1C3D810, 16 bytes long.
Data: <p ¾/ö > 70 04 BE 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000224F1C3DB30, 16 bytes long.
Data: < À¼/ö > 18 C0 BC 2F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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