Task 38596130
| Name | TYK2_A03_A04_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0380_1 |
| Workunit | 31552112 |
| Created | 24 Mar 2026, 11:04:58 UTC |
| Sent | 24 Mar 2026, 11:05:03 UTC |
| Report deadline | 29 Mar 2026, 11:05:03 UTC |
| Received | 24 Mar 2026, 11:08:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646261 |
| Run time | 1 min 18 sec |
| CPU time | 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 39,054.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 599.04 MB |
| Peak swap size | 12.93 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>
12:06:01 (14284): wrapper (7.9.26016): starting
12:06:01 (14284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
12:06:02 (14284): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:02 (14284): 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
12:06:31 (14284): C:/Windows/system32/cmd.exe exited; CPU time 14.531250
12:06:31 (14284): app exit status: 0x16
12:06:31 (14284): 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: 583831 bytes.
Dumping objects ->
{3835515} normal block at 0x000001B35BBFC680, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835504} normal block at 0x000001B35BBFC610, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835493} normal block at 0x000001B35BBFC4C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835482} normal block at 0x000001B35BBFC1B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835471} normal block at 0x000001B35BBFC060, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835440} normal block at 0x000001B35D9B6DD0, 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) : {3835427} normal block at 0x000001B35BBCDA70, 8 bytes long.
Data: < \³ > 00 00 08 5C B3 01 00 00
{3833963} normal block at 0x000001B35BBCE3D0, 8 bytes long.
Data: <ðâ¿[³ > F0 E2 BF 5B B3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B35BBC65B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B35BBC3EF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001B35BBD94E0, 16 bytes long.
Data: <x ½[³ > 78 98 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B35BBD8C70, 16 bytes long.
Data: <P ½[³ > 50 98 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B35BBD5750, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001B35BBD88B0, 16 bytes long.
Data: <( ½[³ > 28 98 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B35BBD8770, 16 bytes long.
Data: < ½[³ > 00 98 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B35BBD8CC0, 16 bytes long.
Data: <Ø—½[³ > D8 97 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B35BBD93A0, 16 bytes long.
Data: <°—½[³ > B0 97 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B35BBD3640, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001B35BBD9350, 16 bytes long.
Data: <È ¼[³ > C8 19 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B35BBD5AB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001B35BBD8590, 16 bytes long.
Data: <  ¼[³ > A0 19 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B35BBD8950, 16 bytes long.
Data: <x ¼[³ > 78 19 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B35BBD8C20, 16 bytes long.
Data: <P ¼[³ > 50 19 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B35BBD9080, 16 bytes long.
Data: <( ¼[³ > 28 19 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B35BBD9030, 16 bytes long.
Data: < ¼[³ > 00 19 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B35BBD9300, 16 bytes long.
Data: <Ø ¼[³ > D8 18 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B35BBD5BD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001B35BBD92B0, 16 bytes long.
Data: <° ¼[³ > B0 18 BC 5B B3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B35BBC18B0, 320 bytes long.
Data: <°’½[³ Ð[½[³ > B0 92 BD 5B B3 01 00 00 D0 5B BD 5B B3 01 00 00
{277} normal block at 0x000001B35BBD9260, 16 bytes long.
Data: < —½[³ > 90 97 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B35BBD8BD0, 16 bytes long.
Data: <h—½[³ > 68 97 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B35BBD54B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001B35BBD8E00, 16 bytes long.
Data: <@—½[³ > 40 97 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B35BBD5990, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001B35BBD8DB0, 16 bytes long.
Data: < –½[³ > 88 96 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B35BBD9210, 16 bytes long.
Data: <`–½[³ > 60 96 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B35BBD8F90, 16 bytes long.
Data: <8–½[³ > 38 96 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B35BBD9490, 16 bytes long.
Data: < –½[³ > 10 96 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B35BBD8A90, 16 bytes long.
Data: <蕽[³ > E8 95 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B35BBD8A40, 16 bytes long.
Data: <À•½[³ > C0 95 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B35BBD91C0, 16 bytes long.
Data: <à8½[³ > E0 38 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B35BBD38E0, 40 bytes long.
Data: <À‘½[³ Ðm›]³ > C0 91 BD 5B B3 01 00 00 D0 6D 9B 5D B3 01 00 00
{263} normal block at 0x000001B35BBD89F0, 16 bytes long.
Data: < •½[³ > A0 95 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B35BBD8F40, 16 bytes long.
Data: <x•½[³ > 78 95 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B35BBD5930, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001B35BBD8EA0, 16 bytes long.
Data: <P•½[³ > 50 95 BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B35BBD9550, 992 bytes long.
Data: < Ž½[³ 0Y½[³ > A0 8E BD 5B B3 01 00 00 30 59 BD 5B B3 01 00 00
{95} normal block at 0x000001B35BBD52D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001B35BBCDB60, 16 bytes long.
Data: < ;½[³ > 80 3B BD 5B B3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B35BBD3B80, 40 bytes long.
Data: <`Û¼[³ ÐR½[³ > 60 DB BC 5B B3 01 00 00 D0 52 BD 5B B3 01 00 00
{72} normal block at 0x000001B35BBCE1A0, 16 bytes long.
Data: < êÞÿö > 80 EA DE FF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B35BBCD750, 16 bytes long.
Data: <@éÞÿö > 40 E9 DE FF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B35BBCE380, 16 bytes long.
Data: <øWÛÿö > F8 57 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B35BBCDB10, 16 bytes long.
Data: <ØWÛÿö > D8 57 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B35BBCDE80, 16 bytes long.
Data: <P Ûÿö > 50 04 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B35BBCE1F0, 16 bytes long.
Data: <0 Ûÿö > 30 04 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B35BBCE0B0, 16 bytes long.
Data: <à Ûÿö > E0 02 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B35BBCE4C0, 16 bytes long.
Data: < Ûÿö > 10 04 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B35BBCE510, 16 bytes long.
Data: <p Ûÿö > 70 04 DB FF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B35BBCE2E0, 16 bytes long.
Data: < ÀÙÿö > 18 C0 D9 FF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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