Task 38608908
| Name | TYK2_A04_A02_r0_5-QUICO_ATM_OpenFF_TYK2-2-6-RND2072_1 |
| Workunit | 31562077 |
| Created | 14 Apr 2026, 19:27:44 UTC |
| Sent | 14 Apr 2026, 19:28:01 UTC |
| Report deadline | 19 Apr 2026, 19:28:01 UTC |
| Received | 15 Apr 2026, 12:25:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 589317 |
| Run time | 6 hours 5 min 13 sec |
| CPU time | 5 hours 36 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,124.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.47 MB |
| Peak swap size | 6.75 GB |
| Peak disk usage | 4.46 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
05:05:17 (1708): wrapper (7.9.26016): starting
05:05:17 (1708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
05:05:18 (1708): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:05:18 (1708): 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) : {3835452} normal block at 0x00000203854E9750, 8 bytes long.
Data: < | > 00 00 7C 85 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000020387B946B0, 1080 bytes long.
Data: <<_ > 3C 5F 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000203854E1960, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:25:09 (10076): wrapper (7.9.26016): starting
10:25:09 (10076): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850135} normal block at 0x0000017454F0A1F0, 8 bytes long.
Data: < Ut > 00 00 1D 55 74 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000017457564740, 1080 bytes long.
Data: < E > A4 45 00 00 CD CD CD CD F0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000017454F01960, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:28:35 (38600): wrapper (7.9.26016): starting
11:28:35 (38600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
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
14:23:54 (38600): C:/Windows/system32/cmd.exe exited; CPU time 9527.625000
14:23:54 (38600): app exit status: 0x16
14:23:54 (38600): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 187735922 bytes.
Dumping objects ->
{3850224} normal block at 0x000001CD9CC3A3C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850213} normal block at 0x000001CD9CC3A430, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850202} normal block at 0x000001CD9CC3ABA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850191} normal block at 0x000001CD9CC3A350, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850180} normal block at 0x000001CD9CC3A9E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850149} normal block at 0x000001CD9F32C9D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850138} normal block at 0x000001CD9CC6EC50, 141 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) : {3850135} normal block at 0x000001CD9CC09C00, 8 bytes long.
Data: < Í > 00 00 04 9D CD 01 00 00
{3849379} normal block at 0x000001CD9CC6E9E0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848652} normal block at 0x000001CD9CC09C50, 8 bytes long.
Data: <@G;ŸÍ > 40 47 3B 9F CD 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CD9CC015A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001CD9CC0AD90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001CD9CC175C0, 16 bytes long.
Data: <Ø{ÁœÍ > D8 7B C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001CD9CC17160, 16 bytes long.
Data: <°{ÁœÍ > B0 7B C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CD9CC114D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001CD9CC17840, 16 bytes long.
Data: < {ÁœÍ > 88 7B C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CD9CC16C10, 16 bytes long.
Data: <`{ÁœÍ > 60 7B C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CD9CC169E0, 16 bytes long.
Data: <8{ÁœÍ > 38 7B C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CD9CC176B0, 16 bytes long.
Data: < {ÁœÍ > 10 7B C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CD9CC134F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001CD9CC16B70, 16 bytes long.
Data: <Ø ÀœÍ > D8 10 C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD9CC11170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001CD9CC16990, 16 bytes long.
Data: <° ÀœÍ > B0 10 C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CD9CC16DF0, 16 bytes long.
Data: < ÀœÍ > 88 10 C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CD9CC17250, 16 bytes long.
Data: <` ÀœÍ > 60 10 C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CD9CC16D50, 16 bytes long.
Data: <8 ÀœÍ > 38 10 C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CD9CC17520, 16 bytes long.
Data: < ÀœÍ > 10 10 C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CD9CC173E0, 16 bytes long.
Data: <è ÀœÍ > E8 0F C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD9CC11230, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001CD9CC17610, 16 bytes long.
Data: <À ÀœÍ > C0 0F C0 9C CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD9CC00FC0, 320 bytes long.
Data: < vÁœÍ 0 ÁœÍ > 10 76 C1 9C CD 01 00 00 30 12 C1 9C CD 01 00 00
{280} normal block at 0x000001CD9CC177F0, 16 bytes long.
Data: <ðzÁœÍ > F0 7A C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CD9CC17390, 16 bytes long.
Data: <ÈzÁœÍ > C8 7A C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CD9CC10E70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001CD9CC17660, 16 bytes long.
Data: < zÁœÍ > A0 7A C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CD9CC11950, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001CD9CC16D00, 16 bytes long.
Data: <èyÁœÍ > E8 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CD9CC17070, 16 bytes long.
Data: <ÀyÁœÍ > C0 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CD9CC16940, 16 bytes long.
Data: < yÁœÍ > 98 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CD9CC17430, 16 bytes long.
Data: <pyÁœÍ > 70 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CD9CC172F0, 16 bytes long.
Data: <HyÁœÍ > 48 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CD9CC16B20, 16 bytes long.
Data: < yÁœÍ > 20 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD9CC16BC0, 16 bytes long.
Data: < 0ÁœÍ > 20 30 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD9CC13020, 40 bytes long.
Data: <ÀkÁœÍ ÐÉ2ŸÍ > C0 6B C1 9C CD 01 00 00 D0 C9 32 9F CD 01 00 00
{266} normal block at 0x000001CD9CC174D0, 16 bytes long.
Data: < yÁœÍ > 00 79 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CD9CC168F0, 16 bytes long.
Data: <ØxÁœÍ > D8 78 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CD9CC116B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001CD9CC17340, 16 bytes long.
Data: <°xÁœÍ > B0 78 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CD9CC178B0, 992 bytes long.
Data: <@sÁœÍ ° ÁœÍ > 40 73 C1 9C CD 01 00 00 B0 16 C1 9C CD 01 00 00
{98} normal block at 0x000001CD9CC10C30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001CD9CC09DE0, 16 bytes long.
Data: <@6ÁœÍ > 40 36 C1 9C CD 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001CD9CC13640, 40 bytes long.
Data: <à ÀœÍ 0 ÁœÍ > E0 9D C0 9C CD 01 00 00 30 0C C1 9C CD 01 00 00
{75} normal block at 0x000001CD9CC0A0B0, 16 bytes long.
Data: < ê ¶÷ > 80 EA 1A B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001CD9CC09F20, 16 bytes long.
Data: <@é ¶÷ > 40 E9 1A B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CD9CC09BB0, 16 bytes long.
Data: <øW ¶÷ > F8 57 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CD9CC0A1A0, 16 bytes long.
Data: <ØW ¶÷ > D8 57 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CD9CC0A3D0, 16 bytes long.
Data: <P ¶÷ > 50 04 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CD9CC09E80, 16 bytes long.
Data: <0 ¶÷ > 30 04 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD9CC097F0, 16 bytes long.
Data: <à ¶÷ > E0 02 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD9CC0A380, 16 bytes long.
Data: < ¶÷ > 10 04 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD9CC0A1F0, 16 bytes long.
Data: <p ¶÷ > 70 04 17 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD9CC09930, 16 bytes long.
Data: < À ¶÷ > 18 C0 15 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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