Task 38596076
| Name | TYK2_A08_A14_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0881_0 |
| Workunit | 31552170 |
| Created | 24 Mar 2026, 11:01:42 UTC |
| Sent | 24 Mar 2026, 11:01:51 UTC |
| Report deadline | 29 Mar 2026, 11:01:51 UTC |
| Received | 24 Mar 2026, 11:14:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 585486 |
| Run time | 3 min 53 sec |
| CPU time | 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,380.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 598.00 MB |
| Peak swap size | 6.67 GB |
| Peak disk usage | 3.85 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>
06:12:20 (34360): wrapper (7.9.26016): starting
06:12:20 (34360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
06:12:22 (34360): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:12:22 (34360): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
06:13:26 (34360): C:/Windows/system32/cmd.exe exited; CPU time 34.890625
06:13:26 (34360): app exit status: 0x16
06:13:26 (34360): 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: 1286361 bytes.
Dumping objects ->
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{3835251} normal block at 0x000001FA205F5430, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001FA205F5270, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835229} normal block at 0x000001FA205F5120, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000001FA205F53C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835187} normal block at 0x000001FA222C6AE0, 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) : {3835174} normal block at 0x000001FA205ED530, 8 bytes long.
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{3833961} normal block at 0x000001FA205ED4E0, 8 bytes long.
Data: < 85"ú > 20 38 35 22 FA 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FA205E0CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FA205E2650, 80 bytes long.
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Data: <0n_ ú > 30 6E 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x000001FA205F66B0, 16 bytes long.
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{289} normal block at 0x000001FA205F54A0, 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 0x000001FA205F6660, 16 bytes long.
Data: <xõ] ú > 78 F5 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FA205F0030, 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 0x000001FA205F6930, 16 bytes long.
Data: <Põ] ú > 50 F5 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FA205F60C0, 16 bytes long.
Data: <(õ] ú > 28 F5 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FA205F6570, 16 bytes long.
Data: < õ] ú > 00 F5 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FA205F6340, 16 bytes long.
Data: <Øô] ú > D8 F4 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FA205F62F0, 16 bytes long.
Data: <°ô] ú > B0 F4 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FA205F5C10, 16 bytes long.
Data: < ô] ú > 88 F4 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FA205EFE50, 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 0x000001FA205F6610, 16 bytes long.
Data: <`ô] ú > 60 F4 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FA205DF460, 320 bytes long.
Data: < f_ ú Pþ^ ú > 10 66 5F 20 FA 01 00 00 50 FE 5E 20 FA 01 00 00
{276} normal block at 0x000001FA205F61B0, 16 bytes long.
Data: <pm_ ú > 70 6D 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FA205F6110, 16 bytes long.
Data: <Hm_ ú > 48 6D 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FA205F02D0, 32 bytes long.
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{273} normal block at 0x000001FA205F6250, 16 bytes long.
Data: < m_ ú > 20 6D 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FA205F05D0, 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 0x000001FA205F6840, 16 bytes long.
Data: <hl_ ú > 68 6C 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FA205F6520, 16 bytes long.
Data: <@l_ ú > 40 6C 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FA205F68E0, 16 bytes long.
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{268} normal block at 0x000001FA205F5E40, 16 bytes long.
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{267} normal block at 0x000001FA205F65C0, 16 bytes long.
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{266} normal block at 0x000001FA205F63E0, 16 bytes long.
Data: < k_ ú > A0 6B 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FA205F6390, 16 bytes long.
Data: < Q_ ú > 90 51 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FA205F5190, 40 bytes long.
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{262} normal block at 0x000001FA205F6AC0, 16 bytes long.
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{261} normal block at 0x000001FA205F62A0, 16 bytes long.
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{260} normal block at 0x000001FA205EF850, 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 0x000001FA205F5F30, 16 bytes long.
Data: <0k_ ú > 30 6B 5F 20 FA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FA205F6B30, 992 bytes long.
Data: <0__ ú Pø^ ú > 30 5F 5F 20 FA 01 00 00 50 F8 5E 20 FA 01 00 00
{94} normal block at 0x000001FA205F0570, 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 0x000001FA205EDAD0, 16 bytes long.
Data: <`Ä] ú > 60 C4 5D 20 FA 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001FA205DC460, 40 bytes long.
Data: <ÐÚ^ ú p _ ú > D0 DA 5E 20 FA 01 00 00 70 05 5F 20 FA 01 00 00
{71} normal block at 0x000001FA205ED710, 16 bytes long.
Data: < êW+ö > 80 EA 57 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FA205EE070, 16 bytes long.
Data: <@éW+ö > 40 E9 57 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FA205EE340, 16 bytes long.
Data: <øWT+ö > F8 57 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FA205EE2F0, 16 bytes long.
Data: <ØWT+ö > D8 57 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FA205EE020, 16 bytes long.
Data: <P T+ö > 50 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FA205EDF80, 16 bytes long.
Data: <0 T+ö > 30 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FA205EE110, 16 bytes long.
Data: <à T+ö > E0 02 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FA205EE160, 16 bytes long.
Data: < T+ö > 10 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FA205EE2A0, 16 bytes long.
Data: <p T+ö > 70 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FA205ED440, 16 bytes long.
Data: < ÀR+ö > 18 C0 52 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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