Task 38643474
| Name | shp2_A20_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1111_3 |
| Workunit | 31589714 |
| Created | 7 May 2026, 14:40:37 UTC |
| Sent | 7 May 2026, 14:40:42 UTC |
| Report deadline | 12 May 2026, 14:40:42 UTC |
| Received | 7 May 2026, 14:55:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652497 |
| Run time | 12 min 41 sec |
| CPU time | 11 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 57,425.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 992.82 MB |
| Peak swap size | 13.62 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:41:36 (19308): wrapper (7.9.26016): starting
09:41:36 (19308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
09:41:37 (19308): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:41:37 (19308): 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
09:53:25 (19308): C:/Windows/system32/cmd.exe exited; CPU time 684.234375
09:53:25 (19308): app exit status: 0x16
09:53:25 (19308): 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: 10734001 bytes.
Dumping objects ->
{3835182} normal block at 0x0000022F6638EDE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x0000022F6638F0F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835160} normal block at 0x0000022F6638E980, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835149} normal block at 0x0000022F6638EE50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835138} normal block at 0x0000022F6638F080, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835107} normal block at 0x0000022F68096A80, 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) : {3835094} normal block at 0x0000022F6638FA70, 8 bytes long.
Data: < uf/ > 00 00 75 66 2F 02 00 00
{3833949} normal block at 0x0000022F6638FA20, 8 bytes long.
Data: < h/ > 90 0F 13 68 2F 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022F6637E940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022F6637B690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000022F6638F430, 16 bytes long.
Data: < ¬8f/ > 88 AC 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022F6638FBB0, 16 bytes long.
Data: <`¬8f/ > 60 AC 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022F6638BD20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000022F6638FCF0, 16 bytes long.
Data: <8¬8f/ > 38 AC 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022F6638F840, 16 bytes long.
Data: < ¬8f/ > 10 AC 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022F6638F390, 16 bytes long.
Data: <è«8f/ > E8 AB 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022F6638F930, 16 bytes long.
Data: <À«8f/ > C0 AB 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022F6638A110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000022F6638F3E0, 16 bytes long.
Data: < –7f/ > 08 96 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022F6638BF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000022F6638F340, 16 bytes long.
Data: <à•7f/ > E0 95 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022F6638F2A0, 16 bytes long.
Data: <¸•7f/ > B8 95 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022F6638F700, 16 bytes long.
Data: < •7f/ > 90 95 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022F6638F890, 16 bytes long.
Data: <h•7f/ > 68 95 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022F6638FFC0, 16 bytes long.
Data: <@•7f/ > 40 95 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022F66390060, 16 bytes long.
Data: < •7f/ > 18 95 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022F6638B960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000022F66390100, 16 bytes long.
Data: <ð”7f/ > F0 94 37 66 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022F663794F0, 320 bytes long.
Data: < 9f/ `¹8f/ > 00 01 39 66 2F 02 00 00 60 B9 38 66 2F 02 00 00
{270} normal block at 0x0000022F6638F250, 16 bytes long.
Data: < «8f/ > A0 AB 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022F6638F8E0, 16 bytes long.
Data: <x«8f/ > 78 AB 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022F6638BF60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000022F6638F7A0, 16 bytes long.
Data: <P«8f/ > 50 AB 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022F6638B3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000022F6638F2F0, 16 bytes long.
Data: < ª8f/ > 98 AA 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022F6638F660, 16 bytes long.
Data: <pª8f/ > 70 AA 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022F6638F520, 16 bytes long.
Data: <Hª8f/ > 48 AA 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022F6638FB60, 16 bytes long.
Data: < ª8f/ > 20 AA 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022F663901A0, 16 bytes long.
Data: <ø©8f/ > F8 A9 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022F6638F480, 16 bytes long.
Data: <Щ8f/ > D0 A9 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022F66390150, 16 bytes long.
Data: <Т8f/ > D0 A2 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022F6638A2D0, 40 bytes long.
Data: <P 9f/ j h/ > 50 01 39 66 2F 02 00 00 80 6A 09 68 2F 02 00 00
{256} normal block at 0x0000022F6638FCA0, 16 bytes long.
Data: <°©8f/ > B0 A9 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022F66390010, 16 bytes long.
Data: < ©8f/ > 88 A9 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022F6638B780, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000022F6638F4D0, 16 bytes long.
Data: <`©8f/ > 60 A9 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022F6638A960, 992 bytes long.
Data: <Ðô8f/ ·8f/ > D0 F4 38 66 2F 02 00 00 80 B7 38 66 2F 02 00 00
{88} normal block at 0x0000022F6638B840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000022F6637D6B0, 16 bytes long.
Data: <pž8f/ > 70 9E 38 66 2F 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000022F66389E70, 40 bytes long.
Data: <°Ö7f/ @¸8f/ > B0 D6 37 66 2F 02 00 00 40 B8 38 66 2F 02 00 00
{65} normal block at 0x0000022F6637D980, 16 bytes long.
Data: < ê ö > 80 EA 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022F6637D5C0, 16 bytes long.
Data: <@é ö > 40 E9 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022F6637D520, 16 bytes long.
Data: <øW ö > F8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022F6637D890, 16 bytes long.
Data: <ØW ö > D8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022F6637D610, 16 bytes long.
Data: <P ö > 50 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022F6637D9D0, 16 bytes long.
Data: <0 ö > 30 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022F6637CDA0, 16 bytes long.
Data: <à ö > E0 02 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022F6637CB70, 16 bytes long.
Data: < ö > 10 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022F6637D070, 16 bytes long.
Data: <p ö > 70 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022F6637D160, 16 bytes long.
Data: < À ö > 18 C0 12 05 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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