Task 38596175
| Name | TYK2_A04_A05_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8958_2 |
| Workunit | 31552123 |
| Created | 24 Mar 2026, 11:10:13 UTC |
| Sent | 24 Mar 2026, 11:10:18 UTC |
| Report deadline | 29 Mar 2026, 11:10:18 UTC |
| Received | 24 Mar 2026, 11:49:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616964 |
| Run time | 5 min 59 sec |
| CPU time | 2 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,182.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 561.27 MB |
| Peak swap size | 6.58 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:44:28 (9624): wrapper (7.9.26016): starting
13:44:28 (9624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
13:44:35 (9624): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:44:35 (9624): 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
13:48:04 (9624): C:/Windows/system32/cmd.exe exited; CPU time 137.671875
13:48:04 (9624): app exit status: 0x16
13:48:04 (9624): 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: 2872217 bytes.
Dumping objects ->
{3835659} normal block at 0x000001D328C2C7D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835648} normal block at 0x000001D328C2C4C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835637} normal block at 0x000001D328C2C220, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835626} normal block at 0x000001D328C2D100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835615} normal block at 0x000001D328C2C760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835584} normal block at 0x000001D32A96C320, 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) : {3835571} normal block at 0x000001D328BFDC00, 8 bytes long.
Data: < )Ó > 00 00 0D 29 D3 01 00 00
{3833963} normal block at 0x000001D328BFE150, 8 bytes long.
Data: <PëÍ(Ó > 50 EB CD 28 D3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D328BF4BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D328BF61C0, 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 0x000001D328C09CC0, 16 bytes long.
Data: <X À(Ó > 58 A0 C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D328C09270, 16 bytes long.
Data: <0 À(Ó > 30 A0 C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D328C054E0, 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 0x000001D328C09900, 16 bytes long.
Data: <  À(Ó > 08 A0 C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D328C09220, 16 bytes long.
Data: <àŸÀ(Ó > E0 9F C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D328C08F50, 16 bytes long.
Data: <¸ŸÀ(Ó > B8 9F C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D328C08F00, 16 bytes long.
Data: < ŸÀ(Ó > 90 9F C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D328C038C0, 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 0x000001D328C09C70, 16 bytes long.
Data: <¸;¿(Ó > B8 3B BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D328C05480, 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 0x000001D328C09770, 16 bytes long.
Data: < ;¿(Ó > 90 3B BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D328C09720, 16 bytes long.
Data: <h;¿(Ó > 68 3B BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D328C08FF0, 16 bytes long.
Data: <@;¿(Ó > 40 3B BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D328C091D0, 16 bytes long.
Data: < ;¿(Ó > 18 3B BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D328C09C20, 16 bytes long.
Data: <ð:¿(Ó > F0 3A BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D328C090E0, 16 bytes long.
Data: <È:¿(Ó > C8 3A BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D328C053C0, 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 0x000001D328C098B0, 16 bytes long.
Data: < :¿(Ó > A0 3A BF 28 D3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D328BF3AA0, 320 bytes long.
Data: <° À(Ó ÀSÀ(Ó > B0 98 C0 28 D3 01 00 00 C0 53 C0 28 D3 01 00 00
{277} normal block at 0x000001D328C09180, 16 bytes long.
Data: <pŸÀ(Ó > 70 9F C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D328C09A40, 16 bytes long.
Data: <HŸÀ(Ó > 48 9F C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D328C05360, 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 0x000001D328C08D70, 16 bytes long.
Data: < ŸÀ(Ó > 20 9F C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D328C05060, 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 0x000001D328C096D0, 16 bytes long.
Data: <hžÀ(Ó > 68 9E C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D328C09860, 16 bytes long.
Data: <@žÀ(Ó > 40 9E C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D328C09130, 16 bytes long.
Data: < žÀ(Ó > 18 9E C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D328C09090, 16 bytes long.
Data: <ð À(Ó > F0 9D C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D328C08E60, 16 bytes long.
Data: <È À(Ó > C8 9D C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D328C08FA0, 16 bytes long.
Data: <  À(Ó > A0 9D C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D328C097C0, 16 bytes long.
Data: <ð:À(Ó > F0 3A C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D328C03AF0, 40 bytes long.
Data: <À—À(Ó Ã–*Ó > C0 97 C0 28 D3 01 00 00 20 C3 96 2A D3 01 00 00
{263} normal block at 0x000001D328C09BD0, 16 bytes long.
Data: < À(Ó > 80 9D C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D328C09630, 16 bytes long.
Data: <X À(Ó > 58 9D C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D328C04B80, 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 0x000001D328C08DC0, 16 bytes long.
Data: <0 À(Ó > 30 9D C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D328C09D30, 992 bytes long.
Data: <À À(Ó KÀ(Ó > C0 8D C0 28 D3 01 00 00 80 4B C0 28 D3 01 00 00
{95} normal block at 0x000001D328C05240, 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 0x000001D328BFE100, 16 bytes long.
Data: < :À(Ó > 10 3A C0 28 D3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001D328C03A10, 40 bytes long.
Data: < á¿(Ó @RÀ(Ó > 00 E1 BF 28 D3 01 00 00 40 52 C0 28 D3 01 00 00
{72} normal block at 0x000001D328BFD7A0, 16 bytes long.
Data: < êÄ‹÷ > 80 EA C4 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D328BFDE80, 16 bytes long.
Data: <@éÄ‹÷ > 40 E9 C4 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D328BFDDE0, 16 bytes long.
Data: <øWÁ‹÷ > F8 57 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D328BFDAC0, 16 bytes long.
Data: <ØWÁ‹÷ > D8 57 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D328BFE470, 16 bytes long.
Data: <P Á‹÷ > 50 04 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D328BFDD90, 16 bytes long.
Data: <0 Á‹÷ > 30 04 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D328BFE290, 16 bytes long.
Data: <à Á‹÷ > E0 02 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D328BFD930, 16 bytes long.
Data: < Á‹÷ > 10 04 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D328BFD660, 16 bytes long.
Data: <p Á‹÷ > 70 04 C1 8B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D328BFDCA0, 16 bytes long.
Data: < À¿‹÷ > 18 C0 BF 8B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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