Task 38596176
| Name | TYK2_A15_A01_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8028_1 |
| Workunit | 31552207 |
| Created | 24 Mar 2026, 11:10:33 UTC |
| Sent | 24 Mar 2026, 11:10:39 UTC |
| Report deadline | 29 Mar 2026, 11:10:39 UTC |
| Received | 24 Mar 2026, 11:15:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641009 |
| Run time | 1 min 14 sec |
| CPU time | 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,198.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 615.28 MB |
| Peak swap size | 12.73 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:12:59 (17568): wrapper (7.9.26016): starting
06:12:59 (17568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
06:13:00 (17568): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:13:00 (17568): 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
06:13:36 (17568): C:/Windows/system32/cmd.exe exited; CPU time 21.593750
06:13:36 (17568): app exit status: 0x16
06:13:36 (17568): 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: 662479 bytes.
Dumping objects ->
{3835558} normal block at 0x00000192E2C7C3F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835547} normal block at 0x00000192E2C7CE00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835536} normal block at 0x00000192E1064340, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835525} normal block at 0x00000192E10642D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835514} normal block at 0x00000192E1064260, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835483} normal block at 0x00000192E2CC7370, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835472} normal block at 0x00000192E2CDDE00, 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) : {3835469} normal block at 0x00000192E105CE10, 8 bytes long.
Data: < \á’ > 00 00 5C E1 92 01 00 00
{3834689} normal block at 0x00000192E2CDE010, 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 0x00000192E105D590, 8 bytes long.
Data: <Ðê á’ > D0 EA 13 E1 92 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000192E1051DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000192E104E6E0, 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 0x00000192E1065840, 16 bytes long.
Data: <Èa á’ > C8 61 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000192E1065430, 16 bytes long.
Data: < a á’ > A0 61 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000192E1060520, 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 0x00000192E10650C0, 16 bytes long.
Data: <xa á’ > 78 61 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000192E10651B0, 16 bytes long.
Data: <Pa á’ > 50 61 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000192E1065700, 16 bytes long.
Data: <(a á’ > 28 61 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000192E1065980, 16 bytes long.
Data: < a á’ > 00 61 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000192E1064730, 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 0x00000192E1064FD0, 16 bytes long.
Data: <Hÿ á’ > 48 FF 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000192E10607C0, 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 0x00000192E1065340, 16 bytes long.
Data: < ÿ á’ > 20 FF 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000192E1065B10, 16 bytes long.
Data: <øþ á’ > F8 FE 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000192E1065070, 16 bytes long.
Data: <Ðþ á’ > D0 FE 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000192E10652F0, 16 bytes long.
Data: <¨þ á’ > A8 FE 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000192E10652A0, 16 bytes long.
Data: < þ á’ > 80 FE 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000192E1064F80, 16 bytes long.
Data: <Xþ á’ > 58 FE 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000192E1060B80, 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 0x00000192E1065A20, 16 bytes long.
Data: <0þ á’ > 30 FE 04 E1 92 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000192E104FE30, 320 bytes long.
Data: < Z á’ á’ > 20 5A 06 E1 92 01 00 00 80 0B 06 E1 92 01 00 00
{276} normal block at 0x00000192E1064EE0, 16 bytes long.
Data: <à` á’ > E0 60 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000192E1065A70, 16 bytes long.
Data: <¸` á’ > B8 60 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000192E1061120, 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 0x00000192E1065B60, 16 bytes long.
Data: < ` á’ > 90 60 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000192E1061240, 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 0x00000192E10657F0, 16 bytes long.
Data: <Ø_ á’ > D8 5F 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000192E1065750, 16 bytes long.
Data: <°_ á’ > B0 5F 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000192E1065C00, 16 bytes long.
Data: < _ á’ > 88 5F 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000192E1065570, 16 bytes long.
Data: <`_ á’ > 60 5F 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000192E1065520, 16 bytes long.
Data: <8_ á’ > 38 5F 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000192E1065930, 16 bytes long.
Data: < _ á’ > 10 5F 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000192E1065200, 16 bytes long.
Data: < A á’ > 10 41 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000192E1064110, 40 bytes long.
Data: < R á’ psÌâ’ > 00 52 06 E1 92 01 00 00 70 73 CC E2 92 01 00 00
{262} normal block at 0x00000192E1065E30, 16 bytes long.
Data: <ð^ á’ > F0 5E 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000192E1065D90, 16 bytes long.
Data: <È^ á’ > C8 5E 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000192E1060CA0, 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 0x00000192E1065160, 16 bytes long.
Data: < ^ á’ > A0 5E 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000192E1065EA0, 992 bytes long.
Data: <`Q á’   á’ > 60 51 06 E1 92 01 00 00 A0 0C 06 E1 92 01 00 00
{94} normal block at 0x00000192E1060D00, 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 0x00000192E105D040, 16 bytes long.
Data: < D á’ > 90 44 06 E1 92 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000192E1064490, 40 bytes long.
Data: <@Ð á’ á’ > 40 D0 05 E1 92 01 00 00 00 0D 06 E1 92 01 00 00
{71} normal block at 0x00000192E105D9A0, 16 bytes long.
Data: < êÆFö > 80 EA C6 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000192E105D900, 16 bytes long.
Data: <@éÆFö > 40 E9 C6 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000192E105D8B0, 16 bytes long.
Data: <øWÃFö > F8 57 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000192E105D860, 16 bytes long.
Data: <ØWÃFö > D8 57 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000192E105D540, 16 bytes long.
Data: <P ÃFö > 50 04 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000192E105D4F0, 16 bytes long.
Data: <0 ÃFö > 30 04 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000192E105D950, 16 bytes long.
Data: <à ÃFö > E0 02 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000192E105D2C0, 16 bytes long.
Data: < ÃFö > 10 04 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000192E105D270, 16 bytes long.
Data: <p ÃFö > 70 04 C3 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000192E105D680, 16 bytes long.
Data: < ÀÁFö > 18 C0 C1 46 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra