Task 38640537
| Name | p38_3_A14_A01_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND9234_0 |
| Workunit | 31587877 |
| Created | 1 May 2026, 16:18:07 UTC |
| Sent | 1 May 2026, 16:18:12 UTC |
| Report deadline | 6 May 2026, 16:18:12 UTC |
| Received | 2 May 2026, 2:34:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629577 |
| Run time | 1 hours 29 min 50 sec |
| CPU time | 1 hours 23 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.34 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:04:19 (43304): wrapper (7.9.26016): starting
21:04:19 (43304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
21:04:20 (43304): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:04:20 (43304): 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
22:33:02 (43304): C:/Windows/system32/cmd.exe exited; CPU time 5009.562500
22:33:02 (43304): app exit status: 0x16
22:33:02 (43304): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 119621459 bytes.
Dumping objects ->
{3835547} normal block at 0x000001EEC56454D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835536} normal block at 0x000001EEC5645540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835525} normal block at 0x000001EEC5645BD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835514} normal block at 0x000001EEC5645B60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835503} normal block at 0x000001EEC5645AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835472} normal block at 0x000001EEC7488500, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835461} normal block at 0x000001EEC749F4F0, 102 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) : {3835458} normal block at 0x000001EEC563DF50, 8 bytes long.
Data: < ¶Åî > 00 00 B6 C5 EE 01 00 00
{3834685} normal block at 0x000001EEC749EF70, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001EEC563DE10, 8 bytes long.
Data: <0àbÅî > 30 E0 62 C5 EE 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EEC5631570, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EEC5631FE0, 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 0x000001EEC5646540, 16 bytes long.
Data: <ÈsdÅî > C8 73 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EEC5646FE0, 16 bytes long.
Data: < sdÅî > A0 73 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EEC5640350, 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 0x000001EEC5646E00, 16 bytes long.
Data: <xsdÅî > 78 73 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EEC56464A0, 16 bytes long.
Data: <PsdÅî > 50 73 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EEC5646DB0, 16 bytes long.
Data: <(sdÅî > 28 73 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EEC56464F0, 16 bytes long.
Data: < sdÅî > 00 73 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EEC5645620, 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 0x000001EEC5646B80, 16 bytes long.
Data: <x cÅî > 78 02 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EEC56404D0, 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 0x000001EEC5646F90, 16 bytes long.
Data: <P cÅî > 50 02 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EEC5646450, 16 bytes long.
Data: <( cÅî > 28 02 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EEC5646180, 16 bytes long.
Data: < cÅî > 00 02 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EEC5646400, 16 bytes long.
Data: <Ø cÅî > D8 01 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EEC5646F40, 16 bytes long.
Data: <° cÅî > B0 01 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EEC5646B30, 16 bytes long.
Data: < cÅî > 88 01 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EEC5640470, 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 0x000001EEC5646AE0, 16 bytes long.
Data: <` cÅî > 60 01 63 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EEC5630160, 320 bytes long.
Data: <àjdÅî p dÅî > E0 6A 64 C5 EE 01 00 00 70 04 64 C5 EE 01 00 00
{277} normal block at 0x000001EEC5646590, 16 bytes long.
Data: <àrdÅî > E0 72 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EEC5646270, 16 bytes long.
Data: <¸rdÅî > B8 72 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EEC56407D0, 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 0x000001EEC5646EF0, 16 bytes long.
Data: < rdÅî > 90 72 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EEC5640A10, 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 0x000001EEC56463B0, 16 bytes long.
Data: <ØqdÅî > D8 71 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EEC5646D60, 16 bytes long.
Data: <°qdÅî > B0 71 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EEC5646EA0, 16 bytes long.
Data: < qdÅî > 88 71 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EEC5646E50, 16 bytes long.
Data: <`qdÅî > 60 71 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EEC56462C0, 16 bytes long.
Data: <8qdÅî > 38 71 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EEC5646D10, 16 bytes long.
Data: < qdÅî > 10 71 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EEC5646A40, 16 bytes long.
Data: <àWdÅî > E0 57 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EEC56457E0, 40 bytes long.
Data: <@jdÅî …HÇî > 40 6A 64 C5 EE 01 00 00 00 85 48 C7 EE 01 00 00
{263} normal block at 0x000001EEC5646310, 16 bytes long.
Data: <ðpdÅî > F0 70 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EEC5646BD0, 16 bytes long.
Data: <ÈpdÅî > C8 70 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EEC5640A70, 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 0x000001EEC5646720, 16 bytes long.
Data: < pdÅî > A0 70 64 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EEC56470A0, 992 bytes long.
Data: < gdÅî p dÅî > 20 67 64 C5 EE 01 00 00 70 0A 64 C5 EE 01 00 00
{95} normal block at 0x000001EEC563FCF0, 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 0x000001EEC563DB90, 16 bytes long.
Data: <0ÊbÅî > 30 CA 62 C5 EE 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001EEC562CA30, 40 bytes long.
Data: < ÛcÅî ðücÅî > 90 DB 63 C5 EE 01 00 00 F0 FC 63 C5 EE 01 00 00
{72} normal block at 0x000001EEC563DC80, 16 bytes long.
Data: < ê9Vö > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EEC563DAF0, 16 bytes long.
Data: <@é9Vö > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EEC563E360, 16 bytes long.
Data: <øW6Vö > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EEC563DFA0, 16 bytes long.
Data: <ØW6Vö > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EEC563DAA0, 16 bytes long.
Data: <P 6Vö > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EEC563E810, 16 bytes long.
Data: <0 6Vö > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EEC563E270, 16 bytes long.
Data: <à 6Vö > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EEC563E220, 16 bytes long.
Data: < 6Vö > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EEC563DC30, 16 bytes long.
Data: <p 6Vö > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EEC563DF00, 16 bytes long.
Data: < À4Vö > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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