Task 38596132
| Name | TYK2_A10_A05_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8930_1 |
| Workunit | 31552181 |
| Created | 24 Mar 2026, 11:05:18 UTC |
| Sent | 24 Mar 2026, 11:05:22 UTC |
| Report deadline | 29 Mar 2026, 11:05:22 UTC |
| Received | 24 Mar 2026, 11:12:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611060 |
| Run time | 2 min 15 sec |
| CPU time | 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,583.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 635.84 MB |
| Peak swap size | 13.10 GB |
| Peak disk usage | 1.52 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>
04:09:13 (70228): wrapper (7.9.26016): starting
04:09:13 (70228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
04:09:14 (70228): Library/usr/bin/tar.exe exited; CPU time 0.046875
04:09:14 (70228): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
04:10:09 (70228): C:/Windows/system32/cmd.exe exited; CPU time 31.593750
04:10:09 (70228): app exit status: 0x16
04:10:09 (70228): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 862307 bytes.
Dumping objects ->
{3835511} normal block at 0x0000019E175F02E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835500} normal block at 0x0000019E175F0270, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x0000019E175F0200, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835478} normal block at 0x0000019E175F0190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x0000019E175F0120, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835436} normal block at 0x0000019E19249270, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835425} normal block at 0x0000019E1925FCD0, 102 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) : {3835421} normal block at 0x0000019E175EDAD0, 8 bytes long.
Data: < V ž > 00 00 56 17 9E 01 00 00
{3834680} normal block at 0x0000019E192609E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000019E175ED800, 8 bytes long.
Data: < Ø] ž > 20 D8 5D 17 9E 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019E175E2220, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019E175DF3F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000019E175F7D20, 16 bytes long.
Data: <ø _ ž > F8 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019E175F7CD0, 16 bytes long.
Data: <Ð _ ž > D0 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019E175F1130, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000019E175F7C80, 16 bytes long.
Data: <¨ _ ž > A8 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019E175F7140, 16 bytes long.
Data: < _ ž > 80 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019E175F70F0, 16 bytes long.
Data: <X _ ž > 58 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019E175F7C30, 16 bytes long.
Data: <0 _ ž > 30 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019E175F0510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000019E175F7BE0, 16 bytes long.
Data: <¨ ^ ž > A8 15 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019E175F0B30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000019E175F7B90, 16 bytes long.
Data: < ^ ž > 80 15 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019E175F7AF0, 16 bytes long.
Data: <X ^ ž > 58 15 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019E175F7910, 16 bytes long.
Data: <0 ^ ž > 30 15 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019E175F6F60, 16 bytes long.
Data: < ^ ž > 08 15 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019E175F7550, 16 bytes long.
Data: <à ^ ž > E0 14 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019E175F7870, 16 bytes long.
Data: <¸ ^ ž > B8 14 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019E175F09B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000019E175F7B40, 16 bytes long.
Data: < ^ ž > 90 14 5E 17 9E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019E175E1490, 320 bytes long.
Data: <@{_ ž ° _ ž > 40 7B 5F 17 9E 01 00 00 B0 09 5F 17 9E 01 00 00
{276} normal block at 0x0000019E175F7A00, 16 bytes long.
Data: < _ ž > 10 81 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019E175F7370, 16 bytes long.
Data: <è _ ž > E8 80 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019E175F10D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000019E175F7820, 16 bytes long.
Data: <À _ ž > C0 80 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019E175F17F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000019E175F7AA0, 16 bytes long.
Data: < _ ž > 08 80 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019E175F77D0, 16 bytes long.
Data: <à _ ž > E0 7F 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019E175F79B0, 16 bytes long.
Data: <¸ _ ž > B8 7F 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019E175F7960, 16 bytes long.
Data: < _ ž > 90 7F 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019E175F7640, 16 bytes long.
Data: <h _ ž > 68 7F 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019E175F7050, 16 bytes long.
Data: <@ _ ž > 40 7F 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019E175F76E0, 16 bytes long.
Data: <P _ ž > 50 03 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019E175F0350, 40 bytes long.
Data: <àv_ ž p’$ ž > E0 76 5F 17 9E 01 00 00 70 92 24 19 9E 01 00 00
{262} normal block at 0x0000019E175F75F0, 16 bytes long.
Data: < _ ž > 20 7F 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019E175F78C0, 16 bytes long.
Data: <ø~_ ž > F8 7E 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019E175F1010, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000019E175F7500, 16 bytes long.
Data: <Ð~_ ž > D0 7E 5F 17 9E 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019E175F7ED0, 992 bytes long.
Data: < u_ ž _ ž > 00 75 5F 17 9E 01 00 00 10 10 5F 17 9E 01 00 00
{94} normal block at 0x0000019E175F1190, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000019E175EDC60, 16 bytes long.
Data: <ÀÁ] ž > C0 C1 5D 17 9E 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000019E175DC1C0, 40 bytes long.
Data: <`Ü^ ž _ ž > 60 DC 5E 17 9E 01 00 00 90 11 5F 17 9E 01 00 00
{71} normal block at 0x0000019E175ED030, 16 bytes long.
Data: < êò ÷ > 80 EA F2 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019E175ED080, 16 bytes long.
Data: <@éò ÷ > 40 E9 F2 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019E175EDE40, 16 bytes long.
Data: <øWï ÷ > F8 57 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019E175ECF40, 16 bytes long.
Data: <ØWï ÷ > D8 57 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019E175ED490, 16 bytes long.
Data: <P ï ÷ > 50 04 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019E175ED210, 16 bytes long.
Data: <0 ï ÷ > 30 04 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019E175ED620, 16 bytes long.
Data: <à ï ÷ > E0 02 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019E175ED440, 16 bytes long.
Data: < ï ÷ > 10 04 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019E175EDA80, 16 bytes long.
Data: <p ï ÷ > 70 04 EF 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019E175ED760, 16 bytes long.
Data: < Àí ÷ > 18 C0 ED 07 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra