Task 38624720
| Name | p38_2_A27_A23_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND5245_0 |
| Workunit | 31575067 |
| Created | 23 Apr 2026, 8:29:16 UTC |
| Sent | 23 Apr 2026, 8:29:31 UTC |
| Report deadline | 28 Apr 2026, 8:29:31 UTC |
| Received | 24 Apr 2026, 3:50:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616003 |
| Run time | 2 hours 52 min 17 sec |
| CPU time | 2 hours 46 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,822.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.98 MB |
| Peak swap size | 5.36 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:22:44 (13732): wrapper (7.9.26016): starting
22:22:44 (13732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835460} normal block at 0x0000027F4F01D790, 8 bytes long.
Data: < N > 00 00 FF 4E 7F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000027F50D84930, 1080 bytes long.
Data: <tF d > 74 46 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027F4F010C00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:52:41 (14908): wrapper (7.9.26016): starting
02:52:41 (14908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
02:52:43 (14908): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:52:43 (14908): 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 'E:\Boinc\Data\slots\12\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 'E:\Boinc\Data\slots\12\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 "E:\Boinc\Data\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\12\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
05:48:31 (14908): C:/Windows/system32/cmd.exe exited; CPU time 9992.375000
05:48:31 (14908): app exit status: 0x16
05:48:31 (14908): called boinc_finish(195)
0 bytes in 0 Free Blocks.
686 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: 185721439 bytes.
Dumping objects ->
{1892} normal block at 0x0000027534454C80, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1881} normal block at 0x000002753444F960, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1870} normal block at 0x000002753444FA20, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{1859} normal block at 0x000002753444FCC0, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1848} normal block at 0x000002753444FC60, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{1817} normal block at 0x0000027534455230, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1806} normal block at 0x0000027534440C00, 255 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) : {1803} normal block at 0x00000275344561F0, 8 bytes long.
Data: < 5u > 00 00 F0 35 75 02 00 00
{1053} normal block at 0x0000027534441240, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000027534456100, 8 bytes long.
Data: <PpE4u > 50 70 45 34 75 02 00 00
{298} normal block at 0x0000027534442360, 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 0x0000027534456650, 16 bytes long.
Data: <XoE4u > 58 6F 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027534455F20, 16 bytes long.
Data: <0oE4u > 30 6F 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002753444F900, 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 0x00000275344561A0, 16 bytes long.
Data: < oE4u > 08 6F 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000275344560B0, 16 bytes long.
Data: < nE4u > E0 6E 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027534455B10, 16 bytes long.
Data: < nE4u > B8 6E 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027534455AC0, 16 bytes long.
Data: < nE4u > 90 6E 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027534455070, 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 0x0000027534456150, 16 bytes long.
Data: < C4u > E8 F5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002753444FB40, 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 0x0000027534456560, 16 bytes long.
Data: < C4u > C0 F5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027534456510, 16 bytes long.
Data: < C4u > 98 F5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027534455ED0, 16 bytes long.
Data: <p C4u > 70 F5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027534456A10, 16 bytes long.
Data: <H C4u > 48 F5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027534455BB0, 16 bytes long.
Data: < C4u > 20 F5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027534456010, 16 bytes long.
Data: < C4u > F8 F4 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027534450440, 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 0x00000275344569C0, 16 bytes long.
Data: < C4u > D0 F4 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002753443F4D0, 320 bytes long.
Data: < iE4u @ E4u > C0 69 45 34 75 02 00 00 40 04 45 34 75 02 00 00
{277} normal block at 0x0000027534456240, 16 bytes long.
Data: <pnE4u > 70 6E 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027534456970, 16 bytes long.
Data: <HnE4u > 48 6E 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027534450320, 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 0x00000275344567E0, 16 bytes long.
Data: < nE4u > 20 6E 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027534450500, 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 0x00000275344563D0, 16 bytes long.
Data: <hmE4u > 68 6D 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027534455E30, 16 bytes long.
Data: <@mE4u > 40 6D 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027534456920, 16 bytes long.
Data: < mE4u > 18 6D 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027534456380, 16 bytes long.
Data: < lE4u > F0 6C 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027534455FC0, 16 bytes long.
Data: < lE4u > C8 6C 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000275344564C0, 16 bytes long.
Data: < lE4u > A0 6C 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027534456060, 16 bytes long.
Data: <PQE4u > 50 51 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027534455150, 40 bytes long.
Data: <``E4u 0RE4u > 60 60 45 34 75 02 00 00 30 52 45 34 75 02 00 00
{263} normal block at 0x0000027534455B60, 16 bytes long.
Data: < lE4u > 80 6C 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027534456740, 16 bytes long.
Data: <XlE4u > 58 6C 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000275344507A0, 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 0x0000027534456830, 16 bytes long.
Data: <0lE4u > 30 6C 45 34 75 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027534456C30, 992 bytes long.
Data: <0hE4u E4u > 30 68 45 34 75 02 00 00 A0 07 45 34 75 02 00 00
{95} normal block at 0x00000275344500E0, 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 0x000002753444E4B0, 16 bytes long.
Data: < C4u > F0 D5 43 34 75 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002753443D5F0, 40 bytes long.
Data: < D4u E4u > B0 E4 44 34 75 02 00 00 E0 00 45 34 75 02 00 00
{72} normal block at 0x000002753444DD30, 16 bytes long.
Data: < $ > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002753444E370, 16 bytes long.
Data: <@ $ > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002753444D8D0, 16 bytes long.
Data: < W! > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002753444E230, 16 bytes long.
Data: < W! > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002753444DF10, 16 bytes long.
Data: <P ! > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002753444D650, 16 bytes long.
Data: <0 ! > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002753444E190, 16 bytes long.
Data: < ! > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002753444D7E0, 16 bytes long.
Data: < ! > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002753444DBA0, 16 bytes long.
Data: <p ! > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002753444E320, 16 bytes long.
Data: < > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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