Task 38596131
| Name | TYK2_A10_A04_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6504_1 |
| Workunit | 31552176 |
| 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, 11:09:30 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 17 sec |
| CPU time | 10 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 | 639.02 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 2.78 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>
04:06:47 (62184): wrapper (7.9.26016): starting
04:06:48 (62184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
04:06:49 (62184): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:06:49 (62184): 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
04:07:48 (62184): C:/Windows/system32/cmd.exe exited; CPU time 10.343750
04:07:48 (62184): app exit status: 0x16
04:07:48 (62184): 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: 850569 bytes.
Dumping objects ->
{3835511} normal block at 0x000001B9C37002E0, 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 0x000001B9C37007B0, 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 0x000001B9C18F78A0, 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 0x000001B9C18F77C0, 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 0x000001B9C18F7670, 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 0x000001B9C3747990, 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 0x000001B9C3762430, 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 0x000001B9C18EDD80, 8 bytes long.
Data: < ìÁ¹ > 00 00 EC C1 B9 01 00 00
{3834680} normal block at 0x000001B9C3761CA0, 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 0x000001B9C18EDFB0, 8 bytes long.
Data: <°Öuù > B0 D6 75 C3 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B9C18E5EE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B9C18E5460, 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 0x000001B9C18F9210, 16 bytes long.
Data: <(¢ Á¹ > 28 A2 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B9C18F9670, 16 bytes long.
Data: < ¢ Á¹ > 00 A2 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B9C18F5530, 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 0x000001B9C18F9D00, 16 bytes long.
Data: <Ø¡ Á¹ > D8 A1 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B9C18F91C0, 16 bytes long.
Data: <°¡ Á¹ > B0 A1 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B9C18F9CB0, 16 bytes long.
Data: < ¡ Á¹ > 88 A1 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B9C18F9DF0, 16 bytes long.
Data: <`¡ Á¹ > 60 A1 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B9C18F7360, 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 0x000001B9C18F95D0, 16 bytes long.
Data: <¸ ŽÁ¹ > B8 20 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B9C18F4F30, 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 0x000001B9C18F9B20, 16 bytes long.
Data: < ŽÁ¹ > 90 20 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B9C18F9AD0, 16 bytes long.
Data: <h ŽÁ¹ > 68 20 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B9C18F9580, 16 bytes long.
Data: <@ ŽÁ¹ > 40 20 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B9C18F93F0, 16 bytes long.
Data: < ŽÁ¹ > 18 20 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B9C18F9620, 16 bytes long.
Data: <ð ŽÁ¹ > F0 1F 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B9C18F9030, 16 bytes long.
Data: <È ŽÁ¹ > C8 1F 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B9C18F53B0, 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 0x000001B9C18F9260, 16 bytes long.
Data: <  ŽÁ¹ > A0 1F 8E C1 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B9C18E1FA0, 320 bytes long.
Data: <`’ Á¹ °S Á¹ > 60 92 8F C1 B9 01 00 00 B0 53 8F C1 B9 01 00 00
{276} normal block at 0x000001B9C18F9530, 16 bytes long.
Data: <@¡ Á¹ > 40 A1 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B9C18F9A80, 16 bytes long.
Data: < ¡ Á¹ > 18 A1 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B9C18F54D0, 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 0x000001B9C18F9A30, 16 bytes long.
Data: <ð  Á¹ > F0 A0 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B9C18F4A50, 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 0x000001B9C18F9120, 16 bytes long.
Data: <8  Á¹ > 38 A0 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B9C18F9350, 16 bytes long.
Data: <   Á¹ > 10 A0 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B9C18F9990, 16 bytes long.
Data: <èŸ Á¹ > E8 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B9C18F94E0, 16 bytes long.
Data: <ÀŸ Á¹ > C0 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B9C18F98F0, 16 bytes long.
Data: < Ÿ Á¹ > 98 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B9C18F9800, 16 bytes long.
Data: <pŸ Á¹ > 70 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B9C18F93A0, 16 bytes long.
Data: <0x Á¹ > 30 78 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B9C18F7830, 40 bytes long.
Data: < “ Á¹ ytù > A0 93 8F C1 B9 01 00 00 90 79 74 C3 B9 01 00 00
{262} normal block at 0x000001B9C18F9440, 16 bytes long.
Data: <PŸ Á¹ > 50 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B9C18F99E0, 16 bytes long.
Data: <(Ÿ Á¹ > 28 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B9C18F5350, 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 0x000001B9C18F92B0, 16 bytes long.
Data: < Ÿ Á¹ > 00 9F 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B9C18F9F00, 992 bytes long.
Data: <°’ Á¹ PS Á¹ > B0 92 8F C1 B9 01 00 00 50 53 8F C1 B9 01 00 00
{94} normal block at 0x000001B9C18F5170, 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 0x000001B9C18EE910, 16 bytes long.
Data: < u Á¹ > 90 75 8F C1 B9 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B9C18F7590, 40 bytes long.
Data: < éŽÁ¹ pQ Á¹ > 10 E9 8E C1 B9 01 00 00 70 51 8F C1 B9 01 00 00
{71} normal block at 0x000001B9C18EE550, 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 0x000001B9C18EEAF0, 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 0x000001B9C18EEB90, 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 0x000001B9C18EDE20, 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 0x000001B9C18EE640, 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 0x000001B9C18EEB40, 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 0x000001B9C18EE500, 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 0x000001B9C18EE5F0, 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 0x000001B9C18EDF60, 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 0x000001B9C18EE1E0, 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