Task 38620879
| Name | p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND9143_0 |
| Workunit | 31571979 |
| Created | 19 Apr 2026, 13:09:39 UTC |
| Sent | 19 Apr 2026, 13:09:40 UTC |
| Report deadline | 24 Apr 2026, 13:09:40 UTC |
| Received | 20 Apr 2026, 7:03:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 594178 |
| Run time | 4 hours 12 min 23 sec |
| CPU time | 2 hours 28 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,495.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 672.79 MB |
| Peak swap size | 9.83 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:25:16 (1375236): wrapper (7.9.26016): starting
19:25:16 (1375236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
19:25:18 (1375236): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:25:18 (1375236): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x000001810331BB80, 8 bytes long.
Data: < , > 00 00 2C 03 81 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001810330C9E0, 1080 bytes long.
Data: <4 | > 34 11 17 00 CD CD CD CD 7C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001810330F670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:00:56 (1627368): wrapper (7.9.26016): starting
01:00:56 (1627368): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x000001CC15D8D670, 8 bytes long.
Data: < > 00 00 7F 17 CC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001CC17B89920, 1080 bytes long.
Data: < > D8 E2 18 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CC15D81520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:36:56 (1662916): wrapper (7.9.26016): starting
02:36:56 (1662916): 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\0\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\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
03:01:21 (1662916): C:/Windows/system32/cmd.exe exited; CPU time 759.765625
03:01:21 (1662916): app exit status: 0x16
03:01:21 (1662916): 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: 21771952 bytes.
Dumping objects ->
{3849963} normal block at 0x0000019B9E4C07D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849952} normal block at 0x0000019B9E4C08B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849941} normal block at 0x0000019B9E4C15D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849930} normal block at 0x0000019B9E4C0D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849919} normal block at 0x0000019B9E4C0840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849888} normal block at 0x0000019B9E5B3220, 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) : {3849875} normal block at 0x0000019B9C90B7A0, 8 bytes long.
Data: < ;ž› > 00 00 3B 9E 9B 01 00 00
{3848640} normal block at 0x0000019B9C90C650, 8 bytes long.
Data: < =až› > 00 3D 61 9E 9B 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019B9C8FF8F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019B9C90AE10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000019B9C914210, 16 bytes long.
Data: <¸S‘œ› > B8 53 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019B9C914760, 16 bytes long.
Data: < S‘œ› > 90 53 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019B9C910710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000019B9C914170, 16 bytes long.
Data: <hS‘œ› > 68 53 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019B9C914350, 16 bytes long.
Data: <@S‘œ› > 40 53 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019B9C914AD0, 16 bytes long.
Data: < S‘œ› > 18 53 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019B9C914A80, 16 bytes long.
Data: <ðR‘œ› > F0 52 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019B9C90E370, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000019B9C914B70, 16 bytes long.
Data: < å œ› > 98 E5 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019B9C910A70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000019B9C914E90, 16 bytes long.
Data: <på œ› > 70 E5 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019B9C915020, 16 bytes long.
Data: <Hå œ› > 48 E5 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019B9C914E40, 16 bytes long.
Data: < å œ› > 20 E5 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019B9C914260, 16 bytes long.
Data: <øä œ› > F8 E4 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019B9C914620, 16 bytes long.
Data: <Ðä œ› > D0 E4 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019B9C9140D0, 16 bytes long.
Data: <¨ä œ› > A8 E4 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019B9C910E90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000019B9C9148F0, 16 bytes long.
Data: < ä œ› > 80 E4 8F 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019B9C8FE480, 320 bytes long.
Data: <ðH‘œ› ‘œ› > F0 48 91 9C 9B 01 00 00 90 0E 91 9C 9B 01 00 00
{274} normal block at 0x0000019B9C914DF0, 16 bytes long.
Data: <ÐR‘œ› > D0 52 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019B9C9143F0, 16 bytes long.
Data: <¨R‘œ› > A8 52 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019B9C910A10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000019B9C914BC0, 16 bytes long.
Data: < R‘œ› > 80 52 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019B9C910D70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000019B9C914530, 16 bytes long.
Data: <ÈQ‘œ› > C8 51 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019B9C914120, 16 bytes long.
Data: < Q‘œ› > A0 51 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019B9C9146C0, 16 bytes long.
Data: <xQ‘œ› > 78 51 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019B9C914300, 16 bytes long.
Data: <PQ‘œ› > 50 51 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019B9C914FD0, 16 bytes long.
Data: <(Q‘œ› > 28 51 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019B9C914A30, 16 bytes long.
Data: < Q‘œ› > 00 51 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019B9C914440, 16 bytes long.
Data: < ã œ› > 00 E3 90 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019B9C90E300, 40 bytes long.
Data: <@D‘œ› 2[ž› > 40 44 91 9C 9B 01 00 00 20 32 5B 9E 9B 01 00 00
{260} normal block at 0x0000019B9C914F80, 16 bytes long.
Data: <àP‘œ› > E0 50 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019B9C9148A0, 16 bytes long.
Data: <¸P‘œ› > B8 50 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019B9C9103B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000019B9C914850, 16 bytes long.
Data: < P‘œ› > 90 50 91 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019B9C915090, 992 bytes long.
Data: <PH‘œ› ° ‘œ› > 50 48 91 9C 9B 01 00 00 B0 03 91 9C 9B 01 00 00
{92} normal block at 0x0000019B9C910410, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000019B9C90C5B0, 16 bytes long.
Data: <ðß œ› > F0 DF 90 9C 9B 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000019B9C90DFF0, 40 bytes long.
Data: <°Å œ› ‘œ› > B0 C5 90 9C 9B 01 00 00 10 04 91 9C 9B 01 00 00
{69} normal block at 0x0000019B9C90C330, 16 bytes long.
Data: < êm¢ö > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019B9C90C1A0, 16 bytes long.
Data: <@ém¢ö > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019B9C90C290, 16 bytes long.
Data: <øWj¢ö > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019B9C90B980, 16 bytes long.
Data: <ØWj¢ö > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019B9C90C010, 16 bytes long.
Data: <P j¢ö > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019B9C90C510, 16 bytes long.
Data: <0 j¢ö > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019B9C90BF70, 16 bytes long.
Data: <à j¢ö > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019B9C90BCA0, 16 bytes long.
Data: < j¢ö > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019B9C90B930, 16 bytes long.
Data: <p j¢ö > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019B9C90BD40, 16 bytes long.
Data: < Àh¢ö > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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