Task 38612654
| Name | TYK2_A06_A07_r0_1-QUICO_ATM_OpenFF_TYK2-2-6-RND3379_0 |
| Workunit | 31565237 |
| Created | 16 Apr 2026, 10:01:49 UTC |
| Sent | 16 Apr 2026, 10:01:56 UTC |
| Report deadline | 21 Apr 2026, 10:01:56 UTC |
| Received | 17 Apr 2026, 9:57:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602970 |
| Run time | 4 min 23 sec |
| CPU time | 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,534.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 586.11 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 1.47 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
06:26:19 (90828): wrapper (7.9.26016): starting
06:26:20 (90828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
06:26:21 (90828): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:26:21 (90828): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835178} normal block at 0x00000237B13C71B0, 8 bytes long.
Data: < 7 > 00 00 CC B2 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000237B2FB4940, 1080 bytes long.
Data: <p > 70 AA 00 00 CD CD CD CD 98 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000237B13D49C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:53:24 (95520): wrapper (7.9.26016): starting
05:53:24 (95520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
05:54:21 (95520): C:/Windows/system32/cmd.exe exited; CPU time 46.468750
05:54:21 (95520): app exit status: 0x16
05:54:21 (95520): 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: 788944 bytes.
Dumping objects ->
{3849949} normal block at 0x000001E4144FC3E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849938} normal block at 0x000001E4144FCDF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849927} normal block at 0x000001E4144FD100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849916} normal block at 0x000001E4144FC370, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849905} normal block at 0x000001E41289DEE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849874} normal block at 0x000001E4145435B0, 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) : {3849861} normal block at 0x000001E412897A60, 8 bytes long.
Data: < „ ä > 00 00 84 12 E4 01 00 00
{3848640} normal block at 0x000001E412896DE0, 8 bytes long.
Data: < )Z ä > 80 29 5A 14 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E4128A47E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E41288C220, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001E4128A2C70, 16 bytes long.
Data: <hDŠ ä > 68 44 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E4128A2C20, 16 bytes long.
Data: <@DŠ ä > 40 44 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E41289BFB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001E4128A2BD0, 16 bytes long.
Data: < DŠ ä > 18 44 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E4128A2B30, 16 bytes long.
Data: <ðCŠ ä > F0 43 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E4128A2090, 16 bytes long.
Data: <ÈCŠ ä > C8 43 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E4128A2900, 16 bytes long.
Data: < CŠ ä > A0 43 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E41289DBD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001E4128A27C0, 16 bytes long.
Data: <¸c ä > B8 63 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E41289BEF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001E4128A2AE0, 16 bytes long.
Data: < c ä > 90 63 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E4128A1D70, 16 bytes long.
Data: <hc ä > 68 63 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E4128A2590, 16 bytes long.
Data: <@c ä > 40 63 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4128A24A0, 16 bytes long.
Data: < c ä > 18 63 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4128A2B80, 16 bytes long.
Data: <ðb ä > F0 62 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4128A2A40, 16 bytes long.
Data: <Èb ä > C8 62 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E41289C310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001E4128A21D0, 16 bytes long.
Data: < b ä > A0 62 88 12 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E4128862A0, 320 bytes long.
Data: <Ð!Š ä É ä > D0 21 8A 12 E4 01 00 00 10 C3 89 12 E4 01 00 00
{274} normal block at 0x000001E4128A29F0, 16 bytes long.
Data: < CŠ ä > 80 43 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E4128A2180, 16 bytes long.
Data: <XCŠ ä > 58 43 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E41289C6D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001E4128A2860, 16 bytes long.
Data: <0CŠ ä > 30 43 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E41289BBF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001E4128A26D0, 16 bytes long.
Data: <xBŠ ä > 78 42 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4128A2540, 16 bytes long.
Data: <PBŠ ä > 50 42 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E4128A1FF0, 16 bytes long.
Data: <(BŠ ä > 28 42 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4128A2A90, 16 bytes long.
Data: < BŠ ä > 00 42 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4128A2220, 16 bytes long.
Data: <ØAŠ ä > D8 41 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E4128A24F0, 16 bytes long.
Data: <°AŠ ä > B0 41 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E4128A2450, 16 bytes long.
Data: < ݉ ä > 90 DD 89 12 E4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E41289DD90, 40 bytes long.
Data: <P$Š ä °5T ä > 50 24 8A 12 E4 01 00 00 B0 35 54 14 E4 01 00 00
{260} normal block at 0x000001E4128A2400, 16 bytes long.
Data: < AŠ ä > 90 41 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E4128A2270, 16 bytes long.
Data: <hAŠ ä > 68 41 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E41289C610, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001E4128A2310, 16 bytes long.
Data: <@AŠ ä > 40 41 8A 12 E4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E4128A4140, 992 bytes long.
Data: < #Š ä Ɖ ä > 10 23 8A 12 E4 01 00 00 10 C6 89 12 E4 01 00 00
{92} normal block at 0x000001E41289BB30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001E412896D90, 16 bytes long.
Data: < በä > 10 E1 89 12 E4 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E41289E110, 40 bytes long.
Data: < m‰ ä 0»‰ ä > 90 6D 89 12 E4 01 00 00 30 BB 89 12 E4 01 00 00
{69} normal block at 0x000001E412897B00, 16 bytes long.
Data: < êá­ö > 80 EA E1 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E412897C90, 16 bytes long.
Data: <@éá­ö > 40 E9 E1 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E412897830, 16 bytes long.
Data: <øWÞ­ö > F8 57 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E412897790, 16 bytes long.
Data: <ØWÞ­ö > D8 57 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E4128976A0, 16 bytes long.
Data: <P Þ­ö > 50 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E412897650, 16 bytes long.
Data: <0 Þ­ö > 30 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E412897BA0, 16 bytes long.
Data: <à Þ­ö > E0 02 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E412897100, 16 bytes long.
Data: < Þ­ö > 10 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E412897920, 16 bytes long.
Data: <p Þ­ö > 70 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E412896F70, 16 bytes long.
Data: < ÀÜ­ö > 18 C0 DC AD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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