Task 38596156
| Name | TYK2_A11_A16_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1629_1 |
| Workunit | 31552192 |
| Created | 24 Mar 2026, 11:07:53 UTC |
| Sent | 24 Mar 2026, 11:07:57 UTC |
| Report deadline | 29 Mar 2026, 11:07:57 UTC |
| Received | 24 Mar 2026, 11:12:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643002 |
| Run time | 1 min 9 sec |
| CPU time | 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,179.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.58 MB |
| Peak swap size | 12.59 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:10:14 (45080): wrapper (7.9.26016): starting
12:10:14 (45080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
12:10:15 (45080): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:15 (45080): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
12:10:54 (45080): C:/Windows/system32/cmd.exe exited; CPU time 15.140625
12:10:54 (45080): app exit status: 0x16
12:10:54 (45080): 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: 893333 bytes.
Dumping objects ->
{3835431} normal block at 0x00000141368D1D90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835420} normal block at 0x00000141368D1380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835409} normal block at 0x00000141368D1770, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835398} normal block at 0x00000141368D1700, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835387} normal block at 0x00000141368D2110, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835356} normal block at 0x000001413860BF30, 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) : {3835343} normal block at 0x00000141368AE270, 8 bytes long.
Data: < †6A > 00 00 86 36 41 01 00 00
{3833961} normal block at 0x00000141368AE4F0, 8 bytes long.
Data: < x‰6A > 90 78 89 36 41 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001413689D310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000014136899850, 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 0x00000141368AEDB0, 16 bytes long.
Data: <HñŠ6A > 48 F1 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000141368AECC0, 16 bytes long.
Data: < ñŠ6A > 20 F1 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000141368AA330, 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 0x00000141368AEC70, 16 bytes long.
Data: <øðŠ6A > F8 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000141368AEA90, 16 bytes long.
Data: <ÐðŠ6A > D0 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000141368AED60, 16 bytes long.
Data: <¨ðŠ6A > A8 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000141368AE720, 16 bytes long.
Data: < ðŠ6A > 80 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000141368A8BC0, 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 0x00000141368AE770, 16 bytes long.
Data: <X‡‰6A > 58 87 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000141368AA4B0, 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 0x00000141368AEB30, 16 bytes long.
Data: <0‡‰6A > 30 87 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000141368AE4A0, 16 bytes long.
Data: < ‡‰6A > 08 87 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000141368AEA40, 16 bytes long.
Data: <à†‰6A > E0 86 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000141368AE680, 16 bytes long.
Data: <¸†‰6A > B8 86 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000141368AED10, 16 bytes long.
Data: < †‰6A > 90 86 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000141368AE810, 16 bytes long.
Data: <h†‰6A > 68 86 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000141368AA270, 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 0x00000141368AE090, 16 bytes long.
Data: <@†‰6A > 40 86 89 36 41 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000014136898640, 320 bytes long.
Data: < àŠ6A p¢Š6A > 90 E0 8A 36 41 01 00 00 70 A2 8A 36 41 01 00 00
{276} normal block at 0x00000141368AE9F0, 16 bytes long.
Data: <`ðŠ6A > 60 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000141368ADFF0, 16 bytes long.
Data: <8ðŠ6A > 38 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000141368AA150, 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 0x00000141368AE950, 16 bytes long.
Data: < ðŠ6A > 10 F0 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000141368A9FD0, 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 0x00000141368AE1D0, 16 bytes long.
Data: <XïŠ6A > 58 EF 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000141368AE630, 16 bytes long.
Data: <0ïŠ6A > 30 EF 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000141368AEC20, 16 bytes long.
Data: < ïŠ6A > 08 EF 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000141368AEBD0, 16 bytes long.
Data: <àîŠ6A > E0 EE 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000141368AEB80, 16 bytes long.
Data: <¸îŠ6A > B8 EE 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000141368AE3B0, 16 bytes long.
Data: < îŠ6A > 90 EE 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000141368AE5E0, 16 bytes long.
Data: < ŠŠ6A > 00 8A 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000141368A8A00, 40 bytes long.
Data: <àåŠ6A 0¿`8A > E0 E5 8A 36 41 01 00 00 30 BF 60 38 41 01 00 00
{262} normal block at 0x00000141368AE360, 16 bytes long.
Data: <pîŠ6A > 70 EE 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000141368AE7C0, 16 bytes long.
Data: <HîŠ6A > 48 EE 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000141368AA450, 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 0x00000141368AE590, 16 bytes long.
Data: < îŠ6A > 20 EE 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000141368AEE20, 992 bytes long.
Data: < åŠ6A P¤Š6A > 90 E5 8A 36 41 01 00 00 50 A4 8A 36 41 01 00 00
{94} normal block at 0x00000141368AA2D0, 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 0x000001413689BC70, 16 bytes long.
Data: <° Š6A > B0 88 8A 36 41 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000141368A88B0, 40 bytes long.
Data: <p¼‰6A ТŠ6A > 70 BC 89 36 41 01 00 00 D0 A2 8A 36 41 01 00 00
{71} normal block at 0x000001413689BC20, 16 bytes long.
Data: < êÖ£÷ > 80 EA D6 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001413689BA90, 16 bytes long.
Data: <@éÖ£÷ > 40 E9 D6 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001413689C120, 16 bytes long.
Data: <øWÓ£÷ > F8 57 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001413689BA40, 16 bytes long.
Data: <ØWÓ£÷ > D8 57 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001413689C1C0, 16 bytes long.
Data: <P Ó£÷ > 50 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001413689B9F0, 16 bytes long.
Data: <0 Ó£÷ > 30 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001413689B9A0, 16 bytes long.
Data: <à Ó£÷ > E0 02 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001413689C0D0, 16 bytes long.
Data: < Ó£÷ > 10 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001413689BB80, 16 bytes long.
Data: <p Ó£÷ > 70 04 D3 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001413689C490, 16 bytes long.
Data: < ÀÑ£÷ > 18 C0 D1 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra