Task 38596648
| Name | JNK1_A02_A11_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND8377_0 |
| Workunit | 31552599 |
| Created | 8 Apr 2026, 7:31:21 UTC |
| Sent | 8 Apr 2026, 7:33:43 UTC |
| Report deadline | 13 Apr 2026, 7:33:43 UTC |
| Received | 8 Apr 2026, 8:02:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535175 |
| Run time | 27 min 27 sec |
| CPU time | 13 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,344.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 590.55 MB |
| Peak swap size | 6.70 GB |
| Peak disk usage | 2.79 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
01:35:48 (2616): wrapper (7.9.26016): starting
01:35:48 (2616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
01:35:50 (2616): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:35:50 (2616): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
02:01:10 (2616): C:/Windows/system32/cmd.exe exited; CPU time 827.593750
02:01:10 (2616): app exit status: 0x16
02:01:10 (2616): 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: 7503901 bytes.
Dumping objects ->
{3835397} normal block at 0x00000281CBA32A60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x00000281CBA326E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x00000281CBA32670, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835364} normal block at 0x00000281CBA324B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x00000281CBA32980, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835322} normal block at 0x00000281CBADBAC0, 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) : {3835309} normal block at 0x00000281C9F66730, 8 bytes long.
Data: < †Ë > 00 00 86 CB 81 02 00 00
{3833945} normal block at 0x00000281C9F66820, 8 bytes long.
Data: < ;£Ë > 20 3B A3 CB 81 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000281C9F70100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000281C9F5AE60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000281C9F71DC0, 16 bytes long.
Data: <H7փ > 48 37 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000281C9F710A0, 16 bytes long.
Data: < 7փ > 20 37 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000281C9F6D180, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000281C9F716E0, 16 bytes long.
Data: <ø6÷É > F8 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000281C9F71AA0, 16 bytes long.
Data: <Ð6÷É > D0 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000281C9F715F0, 16 bytes long.
Data: <¨6÷É > A8 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000281C9F71690, 16 bytes long.
Data: < 6փ > 80 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000281C9F6B150, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000281C9F71410, 16 bytes long.
Data: < ÅöÉ > 18 C5 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000281C9F6CA00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000281C9F71D20, 16 bytes long.
Data: <ðÄöÉ > F0 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000281C9F71550, 16 bytes long.
Data: <ÈÄöÉ > C8 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000281C9F713C0, 16 bytes long.
Data: < ÄöÉ > A0 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000281C9F71910, 16 bytes long.
Data: <xÄöÉ > 78 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000281C9F71C80, 16 bytes long.
Data: <PÄöÉ > 50 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000281C9F71EB0, 16 bytes long.
Data: <(ÄöÉ > 28 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000281C9F6D2A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000281C9F717D0, 16 bytes long.
Data: < ÄöÉ > 00 C4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000281C9F6C400, 320 bytes long.
Data: <Ð ÷É  ÒöÉ > D0 17 F7 C9 81 02 00 00 A0 D2 F6 C9 81 02 00 00
{268} normal block at 0x00000281C9F71190, 16 bytes long.
Data: <`6փ > 60 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000281C9F71A50, 16 bytes long.
Data: <86փ > 38 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000281C9F6CEE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000281C9F71500, 16 bytes long.
Data: < 6փ > 10 36 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000281C9F6D3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000281C9F71870, 16 bytes long.
Data: <X5փ > 58 35 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000281C9F719B0, 16 bytes long.
Data: <05փ > 30 35 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000281C9F71780, 16 bytes long.
Data: < 5փ > 08 35 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000281C9F71BE0, 16 bytes long.
Data: <à4÷É > E0 34 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000281C9F71D70, 16 bytes long.
Data: <¸4÷É > B8 34 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000281C9F71FA0, 16 bytes long.
Data: < 4փ > 90 34 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000281C9F71B90, 16 bytes long.
Data: <дöÉ > D0 B4 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000281C9F6B4D0, 40 bytes long.
Data: < ÷É Àº­Ë > 90 1B F7 C9 81 02 00 00 C0 BA AD CB 81 02 00 00
{254} normal block at 0x00000281C9F71320, 16 bytes long.
Data: <p4փ > 70 34 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000281C9F71370, 16 bytes long.
Data: <H4փ > 48 34 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000281C9F6D660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000281C9F71C30, 16 bytes long.
Data: < 4փ > 20 34 F7 C9 81 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000281C9F73420, 992 bytes long.
Data: <0 ÷É `ÖöÉ > 30 1C F7 C9 81 02 00 00 60 D6 F6 C9 81 02 00 00
{86} normal block at 0x00000281C9F6D360, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000281C9F66A50, 16 bytes long.
Data: <P¸öÉ > 50 B8 F6 C9 81 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000281C9F6B850, 40 bytes long.
Data: <PjöÉ `ÓöÉ > 50 6A F6 C9 81 02 00 00 60 D3 F6 C9 81 02 00 00
{63} normal block at 0x00000281C9F67270, 16 bytes long.
Data: < êô®ö > 80 EA F4 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000281C9F66550, 16 bytes long.
Data: <@éô®ö > 40 E9 F4 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000281C9F67180, 16 bytes long.
Data: <øWñ®ö > F8 57 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000281C9F66C80, 16 bytes long.
Data: <ØWñ®ö > D8 57 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000281C9F66D20, 16 bytes long.
Data: <P ñ®ö > 50 04 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000281C9F66EB0, 16 bytes long.
Data: <0 ñ®ö > 30 04 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000281C9F66960, 16 bytes long.
Data: <à ñ®ö > E0 02 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000281C9F66640, 16 bytes long.
Data: < ñ®ö > 10 04 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000281C9F67040, 16 bytes long.
Data: <p ñ®ö > 70 04 F1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000281C9F66AF0, 16 bytes long.
Data: < Àï®ö > 18 C0 EF AE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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