Task 38624854
| Name | cdk8_A08_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4139_0 |
| Workunit | 31575194 |
| Created | 23 Apr 2026, 8:40:02 UTC |
| Sent | 23 Apr 2026, 8:40:05 UTC |
| Report deadline | 28 Apr 2026, 8:40:05 UTC |
| Received | 24 Apr 2026, 12:24:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627736 |
| Run time | 21 hours 32 min 26 sec |
| CPU time | 21 hours 32 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,261.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 923.11 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.19 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>
03:53:20 (8744): wrapper (7.9.26016): starting
03:53:20 (8744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A17_0.pdb
QB_A08_A17_0.xml
QB_A08_A17.inpcrd
QB_A08_A17_input.yaml
QB_A08_A17.pdb
QB_A08_A17.prmtop
QB_A08_A17_sys.xml
run.bat
run.sh
03:53:23 (8744): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:23 (8744): 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\24\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\24\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835092} normal block at 0x000001A30257DB10, 8 bytes long.
Data: < > 00 00 AD 02 A3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001A30256D590, 1080 bytes long.
Data: < - > 80 2D 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A302570AC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:05:08 (38184): wrapper (7.9.26016): starting
21:05:08 (38184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x0000017F423A5700, 8 bytes long.
Data: < |B > 00 00 7C 42 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000017F423A6680, 1080 bytes long.
Data: <HF > 48 46 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:10:58 (17764): wrapper (7.9.26016): starting
21:10:58 (17764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x00000283F2E45280, 8 bytes long.
Data: < > 00 00 DD F2 83 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000283F2E46430, 1080 bytes long.
Data: <<. > 3C 2E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:07:30 (10132): wrapper (7.9.26016): starting
22:07:30 (10132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x000002020EEE59A0, 8 bytes long.
Data: < < > 00 00 3C 0F 02 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002020EEE68D0, 1080 bytes long.
Data: < E > A8 45 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:12:31 (11624): wrapper (7.9.26016): starting
22:12:31 (11624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
07:22:39 (11624): C:/Windows/system32/cmd.exe exited; CPU time 32922.843750
07:22:39 (11624): app exit status: 0x16
07:22:39 (11624): 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: 634769281 bytes.
Dumping objects ->
{1529} normal block at 0x000002088C894890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x000002088C894820, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x000002088C894AC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1496} normal block at 0x000002088C894C80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x000002088C894C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1454} normal block at 0x000002088C87F130, 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) : {1441} normal block at 0x000002088C895B60, 8 bytes long.
Data: < > 00 00 E8 8C 08 02 00 00
{302} normal block at 0x000002088C896240, 8 bytes long.
Data: < h > 10 68 89 8C 08 02 00 00
{293} normal block at 0x000002088C881E60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002088C895C50, 16 bytes long.
Data: < g > 18 67 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002088C896100, 16 bytes long.
Data: < f > F0 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002088C890BA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002088C895430, 16 bytes long.
Data: < f > C8 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002088C896010, 16 bytes long.
Data: < f > A0 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002088C895C00, 16 bytes long.
Data: <xf > 78 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002088C895570, 16 bytes long.
Data: <Pf > 50 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002088C894F20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002088C895610, 16 bytes long.
Data: < > C8 05 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002088C890D20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002088C895A70, 16 bytes long.
Data: < > A0 05 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002088C896290, 16 bytes long.
Data: <x > 78 05 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002088C895F70, 16 bytes long.
Data: <P > 50 05 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002088C895F20, 16 bytes long.
Data: <( > 28 05 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002088C8959D0, 16 bytes long.
Data: < > 00 05 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002088C895BB0, 16 bytes long.
Data: < > D8 04 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002088C890720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002088C8955C0, 16 bytes long.
Data: < > B0 04 88 8C 08 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002088C8804B0, 320 bytes long.
Data: < U > C0 55 89 8C 08 02 00 00 20 07 89 8C 08 02 00 00
{272} normal block at 0x000002088C895B10, 16 bytes long.
Data: <0f > 30 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002088C895930, 16 bytes long.
Data: < f > 08 66 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002088C890840, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002088C895A20, 16 bytes long.
Data: < e > E0 65 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002088C890540, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002088C895700, 16 bytes long.
Data: <(e > 28 65 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002088C895ED0, 16 bytes long.
Data: < e > 00 65 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002088C895980, 16 bytes long.
Data: < d > D8 64 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002088C8956B0, 16 bytes long.
Data: < d > B0 64 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002088C8958E0, 16 bytes long.
Data: < d > 88 64 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002088C896380, 16 bytes long.
Data: <`d > 60 64 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002088C895AC0, 16 bytes long.
Data: < I > 00 49 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002088C894900, 40 bytes long.
Data: < Z 0 > C0 5A 89 8C 08 02 00 00 30 F1 87 8C 08 02 00 00
{258} normal block at 0x000002088C895FC0, 16 bytes long.
Data: <@d > 40 64 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002088C895E80, 16 bytes long.
Data: < d > 18 64 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002088C890CC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002088C895DE0, 16 bytes long.
Data: < c > F0 63 89 8C 08 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002088C8963F0, 992 bytes long.
Data: < ] > E0 5D 89 8C 08 02 00 00 C0 0C 89 8C 08 02 00 00
{90} normal block at 0x000002088C890660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002088C88DCF0, 16 bytes long.
Data: < > 90 C4 87 8C 08 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002088C87C490, 40 bytes long.
Data: < ` > F0 DC 88 8C 08 02 00 00 60 06 89 8C 08 02 00 00
{67} normal block at 0x000002088C88DC50, 16 bytes long.
Data: < v > 80 EA A2 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002088C88CEE0, 16 bytes long.
Data: <@ v > 40 E9 A2 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002088C88D930, 16 bytes long.
Data: < W v > F8 57 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002088C88DB10, 16 bytes long.
Data: < W v > D8 57 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002088C88D4D0, 16 bytes long.
Data: <P v > 50 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002088C88D700, 16 bytes long.
Data: <0 v > 30 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002088C88CE40, 16 bytes long.
Data: < v > E0 02 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002088C88D6B0, 16 bytes long.
Data: < v > 10 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002088C88D8E0, 16 bytes long.
Data: <p v > 70 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002088C88D750, 16 bytes long.
Data: < v > 18 C0 9D 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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