Task 38635598
| Name | p38_3_A27_A17_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND6666_1 |
| Workunit | 31583691 |
| Created | 28 Apr 2026, 15:00:40 UTC |
| Sent | 28 Apr 2026, 15:00:47 UTC |
| Report deadline | 3 May 2026, 15:00:47 UTC |
| Received | 28 Apr 2026, 20:59:38 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630408 |
| Run time | 5 hours 40 min 1 sec |
| CPU time | 5 hours 35 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,812.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 631.69 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 3.01 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>
10:18:51 (9412): wrapper (7.9.26016): starting
10:18:51 (9412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
10:18:52 (9412): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:18:52 (9412): 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
15:57:41 (9412): C:/Windows/system32/cmd.exe exited; CPU time 20149.734375
15:57:41 (9412): app exit status: 0x16
15:57:41 (9412): 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: 290465061 bytes.
Dumping objects ->
{3835208} normal block at 0x000002417F813640, 48 bytes long.
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{3835197} normal block at 0x000002417F813410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000002417F813250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835175} normal block at 0x000002417EE44DD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x000002417EE44C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835133} normal block at 0x000002417F7B5280, 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) : {3835120} normal block at 0x000002417EE3D200, 8 bytes long.
Data: < 8 A > 00 00 38 7F 41 02 00 00
{3833963} normal block at 0x000002417EE3DA70, 8 bytes long.
Data: <pël A > 70 EB 6C 7F 41 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002417EE30870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002417EE32690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002417EE45DA0, 16 bytes long.
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Data: < fä~A > 10 66 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002417EE41120, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002417EE45490, 16 bytes long.
Data: <èeä~A > E8 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002417EE45A30, 16 bytes long.
Data: <Àeä~A > C0 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002417EE45440, 16 bytes long.
Data: < eä~A > 98 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002417EE45D00, 16 bytes long.
Data: <peä~A > 70 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002417EE44890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002417EE453F0, 16 bytes long.
Data: <X)ã~A > 58 29 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002417EE409A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002417EE45530, 16 bytes long.
Data: <0)ã~A > 30 29 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002417EE46110, 16 bytes long.
Data: < )ã~A > 08 29 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002417EE45B70, 16 bytes long.
Data: <à(ã~A > E0 28 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002417EE460C0, 16 bytes long.
Data: <¸(ã~A > B8 28 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002417EE45E40, 16 bytes long.
Data: < (ã~A > 90 28 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002417EE45CB0, 16 bytes long.
Data: <h(ã~A > 68 28 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002417EE40AC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002417EE455D0, 16 bytes long.
Data: <@(ã~A > 40 28 E3 7E 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002417EE32840, 320 bytes long.
Data: <ÐUä~A À ä~A > D0 55 E4 7E 41 02 00 00 C0 0A E4 7E 41 02 00 00
{277} normal block at 0x000002417EE46070, 16 bytes long.
Data: <Peä~A > 50 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002417EE46020, 16 bytes long.
Data: <(eä~A > 28 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002417EE40F40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002417EE45F80, 16 bytes long.
Data: < eä~A > 00 65 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002417EE41360, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002417EE45C10, 16 bytes long.
Data: <Hdä~A > 48 64 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002417EE457B0, 16 bytes long.
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{270} normal block at 0x000002417EE45EE0, 16 bytes long.
Data: <øcä~A > F8 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002417EE45580, 16 bytes long.
Data: <Ðcä~A > D0 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002417EE454E0, 16 bytes long.
Data: <¨cä~A > A8 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002417EE46250, 16 bytes long.
Data: < cä~A > 80 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002417EE45FD0, 16 bytes long.
Data: <°Gä~A > B0 47 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002417EE447B0, 40 bytes long.
Data: <Ð_ä~A R{ A > D0 5F E4 7E 41 02 00 00 80 52 7B 7F 41 02 00 00
{263} normal block at 0x000002417EE459E0, 16 bytes long.
Data: <`cä~A > 60 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002417EE45A80, 16 bytes long.
Data: <8cä~A > 38 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002417EE40D60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002417EE453A0, 16 bytes long.
Data: < cä~A > 10 63 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002417EE46310, 992 bytes long.
Data: < Sä~A ` ä~A > A0 53 E4 7E 41 02 00 00 60 0D E4 7E 41 02 00 00
{95} normal block at 0x000002417EE40BE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002417EE3DC50, 16 bytes long.
Data: <@Gä~A > 40 47 E4 7E 41 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002417EE44740, 40 bytes long.
Data: <PÜã~A à ä~A > 50 DC E3 7E 41 02 00 00 E0 0B E4 7E 41 02 00 00
{72} normal block at 0x000002417EE3D9D0, 16 bytes long.
Data: < ê Ëö > 80 EA 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002417EE3D160, 16 bytes long.
Data: <@é Ëö > 40 E9 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002417EE3D7A0, 16 bytes long.
Data: <øW Ëö > F8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002417EE3D840, 16 bytes long.
Data: <ØW Ëö > D8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002417EE3D980, 16 bytes long.
Data: <P Ëö > 50 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002417EE3CFD0, 16 bytes long.
Data: <0 Ëö > 30 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002417EE3D4D0, 16 bytes long.
Data: <à Ëö > E0 02 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002417EE3D070, 16 bytes long.
Data: < Ëö > 10 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002417EE3D430, 16 bytes long.
Data: <p Ëö > 70 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002417EE3DDE0, 16 bytes long.
Data: < À Ëö > 18 C0 00 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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