Task 38644615
| Name | shp2_A25_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8192_5 |
| Workunit | 31589758 |
| Created | 9 May 2026, 1:31:35 UTC |
| Sent | 9 May 2026, 1:31:39 UTC |
| Report deadline | 14 May 2026, 1:31:39 UTC |
| Received | 9 May 2026, 1:46:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 10 min 32 sec |
| CPU time | 10 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 844.82 MB |
| Peak swap size | 13.38 GB |
| Peak disk usage | 3.87 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>
20:34:20 (23736): wrapper (7.9.26016): starting
20:34:20 (23736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
20:34:22 (23736): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:34:22 (23736): 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 'M:\BOINC\slots\25\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 'M:\BOINC\slots\25\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 "M:\BOINC\slots\25\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\25\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
20:45:46 (23736): C:/Windows/system32/cmd.exe exited; CPU time 632.562500
20:45:46 (23736): app exit status: 0x16
20:45:46 (23736): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 12646409 bytes.
Dumping objects ->
{3835618} normal block at 0x0000024C5DB94F60, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x0000024C5F9106B0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x0000024C5F910890, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x0000024C5F90F7B0, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x0000024C5F90FFF0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x0000024C5DB94E10, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x0000024C5DBFA260, 140 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) : {3835529} normal block at 0x0000024C5DB8E060, 8 bytes long.
Data: < û]L > 00 00 FB 5D 4C 02 00 00
{3834729} normal block at 0x0000024C5DBFA9B0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000024C5DB8D610, 8 bytes long.
Data: <ðØ·]L > F0 D8 B7 5D 4C 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024C5DB80E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000024C5DB81E80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000024C5DB963A0, 16 bytes long.
Data: <Hk¹]L > 48 6B B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024C5DB95EF0, 16 bytes long.
Data: < k¹]L > 20 6B B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024C5DB90190, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000024C5DB961C0, 16 bytes long.
Data: <øj¹]L > F8 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024C5DB95C20, 16 bytes long.
Data: <Ðj¹]L > D0 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024C5DB96120, 16 bytes long.
Data: <¨j¹]L > A8 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024C5DB96440, 16 bytes long.
Data: < j¹]L > 80 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024C5DB95270, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000024C5DB95DB0, 16 bytes long.
Data: < ¸]L > 18 00 B8 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024C5DB8FF50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000024C5DB96710, 16 bytes long.
Data: <ðÿ·]L > F0 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024C5DB96530, 16 bytes long.
Data: <Èÿ·]L > C8 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024C5DB963F0, 16 bytes long.
Data: < ÿ·]L > A0 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024C5DB96260, 16 bytes long.
Data: <xÿ·]L > 78 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024C5DB960D0, 16 bytes long.
Data: <Pÿ·]L > 50 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024C5DB96300, 16 bytes long.
Data: <(ÿ·]L > 28 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024C5DB8FD10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000024C5DB96170, 16 bytes long.
Data: < ÿ·]L > 00 FF B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024C5DB7FF00, 320 bytes long.
Data: <pa¹]L ý¸]L > 70 61 B9 5D 4C 02 00 00 10 FD B8 5D 4C 02 00 00
{278} normal block at 0x0000024C5DB964E0, 16 bytes long.
Data: <`j¹]L > 60 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024C5DB95F40, 16 bytes long.
Data: <8j¹]L > 38 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024C5DB8F5F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000024C5DB95C70, 16 bytes long.
Data: < j¹]L > 10 6A B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024C5DB8F9B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000024C5DB959F0, 16 bytes long.
Data: <Xi¹]L > 58 69 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024C5DB95EA0, 16 bytes long.
Data: <0i¹]L > 30 69 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024C5DB96210, 16 bytes long.
Data: < i¹]L > 08 69 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024C5DB95BD0, 16 bytes long.
Data: <àh¹]L > E0 68 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024C5DB96350, 16 bytes long.
Data: <¸h¹]L > B8 68 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024C5DB96080, 16 bytes long.
Data: < h¹]L > 90 68 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024C5DB966C0, 16 bytes long.
Data: <PS¹]L > 50 53 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024C5DB95350, 40 bytes long.
Data: <Àf¹]L N¹]L > C0 66 B9 5D 4C 02 00 00 10 4E B9 5D 4C 02 00 00
{264} normal block at 0x0000024C5DB958B0, 16 bytes long.
Data: <ph¹]L > 70 68 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024C5DB95F90, 16 bytes long.
Data: <Hh¹]L > 48 68 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024C5DB900D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000024C5DB96760, 16 bytes long.
Data: < h¹]L > 20 68 B9 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024C5DB96820, 992 bytes long.
Data: <`g¹]L Ð ¹]L > 60 67 B9 5D 4C 02 00 00 D0 00 B9 5D 4C 02 00 00
{96} normal block at 0x0000024C5DB90490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000024C5DB8DC50, 16 bytes long.
Data: < æ·]L > 80 E6 B7 5D 4C 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000024C5DB7E680, 40 bytes long.
Data: <Pܸ]L ¹]L > 50 DC B8 5D 4C 02 00 00 90 04 B9 5D 4C 02 00 00
{73} normal block at 0x0000024C5DB8D6B0, 16 bytes long.
Data: < ê2`ö > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000024C5DB8D980, 16 bytes long.
Data: <@é2`ö > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024C5DB8D340, 16 bytes long.
Data: <øW/`ö > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024C5DB8DA20, 16 bytes long.
Data: <ØW/`ö > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024C5DB8DF70, 16 bytes long.
Data: <P /`ö > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024C5DB8E1F0, 16 bytes long.
Data: <0 /`ö > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024C5DB8DF20, 16 bytes long.
Data: <à /`ö > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024C5DB8D700, 16 bytes long.
Data: < /`ö > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024C5DB8DA70, 16 bytes long.
Data: <p /`ö > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024C5DB8E150, 16 bytes long.
Data: < À-`ö > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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