Task 38643327
| Name | shp2_A12_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0258_1 |
| Workunit | 31589652 |
| Created | 7 May 2026, 12:26:46 UTC |
| Sent | 7 May 2026, 12:26:53 UTC |
| Report deadline | 12 May 2026, 12:26:53 UTC |
| Received | 7 May 2026, 12:40:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631624 |
| Run time | 9 min 15 sec |
| CPU time | 4 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.75 MB |
| Peak swap size | 13.33 GB |
| Peak disk usage | 2.81 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>
07:28:33 (29640): wrapper (7.9.26016): starting
07:28:33 (29640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
07:28:34 (29640): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:28:34 (29640): 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
07:38:32 (29640): C:/Windows/system32/cmd.exe exited; CPU time 275.718750
07:38:32 (29640): app exit status: 0x16
07:38:32 (29640): 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: 12032265 bytes.
Dumping objects ->
{3835313} normal block at 0x000001B929820FB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835302} normal block at 0x000001B929821640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x000001B929821480, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835280} normal block at 0x000001B929821330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000001B929820BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835238} normal block at 0x000001B929914770, 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) : {3835225} normal block at 0x000001B927C1BB80, 8 bytes long.
Data: < ¼'¹ > 00 00 BC 27 B9 01 00 00
{3833955} normal block at 0x000001B927C1BC70, 8 bytes long.
Data: <pß‚)¹ > 70 DF 82 29 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B927C0FBA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B927C0CF70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B927C24920, 16 bytes long.
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{292} normal block at 0x000001B927C25050, 16 bytes long.
Data: <°YÂ'¹ > B0 59 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B927C1ED80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001B927C250F0, 16 bytes long.
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{289} normal block at 0x000001B927C252D0, 16 bytes long.
Data: <`YÂ'¹ > 60 59 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B927C25640, 16 bytes long.
Data: <8YÂ'¹ > 38 59 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B927C24B00, 16 bytes long.
Data: < YÂ'¹ > 10 59 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B927C1D8C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B927C24D80, 16 bytes long.
Data: <¨òÀ'¹ > A8 F2 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B927C1F860, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B927C25410, 16 bytes long.
Data: < òÀ'¹ > 80 F2 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B927C24C90, 16 bytes long.
Data: <XòÀ'¹ > 58 F2 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B927C24880, 16 bytes long.
Data: <0òÀ'¹ > 30 F2 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B927C24F10, 16 bytes long.
Data: < òÀ'¹ > 08 F2 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B927C24D30, 16 bytes long.
Data: <àñÀ'¹ > E0 F1 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B927C250A0, 16 bytes long.
Data: <¸ñÀ'¹ > B8 F1 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B927C1F920, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B927C24EC0, 16 bytes long.
Data: < ñÀ'¹ > 90 F1 C0 27 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B927C0F190, 320 bytes long.
Data: <ÀNÂ'¹ ùÁ'¹ > C0 4E C2 27 B9 01 00 00 20 F9 C1 27 B9 01 00 00
{273} normal block at 0x000001B927C24C40, 16 bytes long.
Data: <ðXÂ'¹ > F0 58 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B927C24AB0, 16 bytes long.
Data: <ÈXÂ'¹ > C8 58 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B927C1F560, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B927C24E70, 16 bytes long.
Data: < XÂ'¹ > A0 58 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B927C1F8C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B927C24CE0, 16 bytes long.
Data: <èWÂ'¹ > E8 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B927C247E0, 16 bytes long.
Data: <ÀWÂ'¹ > C0 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B927C248D0, 16 bytes long.
Data: < WÂ'¹ > 98 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B927C25280, 16 bytes long.
Data: <pWÂ'¹ > 70 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B927C251E0, 16 bytes long.
Data: <HWÂ'¹ > 48 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B927C24BF0, 16 bytes long.
Data: < WÂ'¹ > 20 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B927C25370, 16 bytes long.
Data: <PØÁ'¹ > 50 D8 C1 27 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B927C1D850, 40 bytes long.
Data: <pSÂ'¹ pG‘)¹ > 70 53 C2 27 B9 01 00 00 70 47 91 29 B9 01 00 00
{259} normal block at 0x000001B927C255A0, 16 bytes long.
Data: < WÂ'¹ > 00 57 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B927C24A60, 16 bytes long.
Data: <ØVÂ'¹ > D8 56 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B927C1F9E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B927C24740, 16 bytes long.
Data: <°VÂ'¹ > B0 56 C2 27 B9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B927C256B0, 992 bytes long.
Data: <@GÂ'¹ àùÁ'¹ > 40 47 C2 27 B9 01 00 00 E0 F9 C1 27 B9 01 00 00
{91} normal block at 0x000001B927C1EF00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B927C1B950, 16 bytes long.
Data: <`ÛÁ'¹ > 60 DB C1 27 B9 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B927C1DB60, 40 bytes long.
Data: <P¹Á'¹ ïÁ'¹ > 50 B9 C1 27 B9 01 00 00 00 EF C1 27 B9 01 00 00
{68} normal block at 0x000001B927C1C3A0, 16 bytes long.
Data: < êT ÷ > 80 EA 54 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B927C1BD10, 16 bytes long.
Data: <@éT ÷ > 40 E9 54 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B927C1B860, 16 bytes long.
Data: <øWQ ÷ > F8 57 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B927C1C7B0, 16 bytes long.
Data: <ØWQ ÷ > D8 57 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B927C1BE50, 16 bytes long.
Data: <P Q ÷ > 50 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B927C1B900, 16 bytes long.
Data: <0 Q ÷ > 30 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B927C1BBD0, 16 bytes long.
Data: <à Q ÷ > E0 02 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B927C1BFE0, 16 bytes long.
Data: < Q ÷ > 10 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B927C1BC20, 16 bytes long.
Data: <p Q ÷ > 70 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B927C1BB30, 16 bytes long.
Data: < ÀO ÷ > 18 C0 4F 08 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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