Task 38609246
| Name | TYK2_A06_A07_r0_4-QUICO_ATM_OpenFF_TYK2-2-6-RND4437_0 |
| Workunit | 31562358 |
| Created | 14 Apr 2026, 22:09:28 UTC |
| Sent | 14 Apr 2026, 22:09:43 UTC |
| Report deadline | 19 Apr 2026, 22:09:43 UTC |
| Received | 15 Apr 2026, 1:06:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644455 |
| Run time | 1 hours 49 min 58 sec |
| CPU time | 1 hours 44 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.88 MB |
| Peak swap size | 5.27 GB |
| Peak disk usage | 3.03 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>
18:12:22 (42100): wrapper (7.9.26016): starting
18:12:22 (42100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
18:12:23 (42100): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:23 (42100): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835419} normal block at 0x000001C8C308F1F0, 8 bytes long.
Data: < E > 00 00 45 C3 C8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001C8C306D650, 1080 bytes long.
Data: < > 80 B1 00 00 CD CD CD CD 80 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C8C30708B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:13:35 (44852): wrapper (7.9.26016): starting
19:13:35 (44852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
21:04:45 (44852): C:/Windows/system32/cmd.exe exited; CPU time 6295.187500
21:04:45 (44852): app exit status: 0x16
21:04:45 (44852): 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: 98540308 bytes.
Dumping objects ->
{1855} normal block at 0x000001FAB7E877B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1844} normal block at 0x000001FAB7E87890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1833} normal block at 0x000001FAB7E87660, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1822} normal block at 0x000001FAB7E87A50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x000001FAB7E876D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1780} normal block at 0x000001FAB7E88330, 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) : {1767} normal block at 0x000001FAB7E8F510, 8 bytes long.
Data: < < > 00 00 3C B8 FA 01 00 00
{303} normal block at 0x000001FAB7E8F5B0, 8 bytes long.
Data: <0 > 30 D3 E8 B7 FA 01 00 00
{294} normal block at 0x000001FAB7E72470, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001FAB7E8F790, 16 bytes long.
Data: <x > 78 E9 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FAB7E8F7E0, 16 bytes long.
Data: <P > 50 E9 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FAB7E88E40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001FAB7E8F9C0, 16 bytes long.
Data: <( > 28 E9 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FAB7E8EBB0, 16 bytes long.
Data: < > 00 E9 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FAB7E8F010, 16 bytes long.
Data: < > D8 E8 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FAB7E8EED0, 16 bytes long.
Data: < > B0 E8 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FAB7E87820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001FAB7E8ECF0, 16 bytes long.
Data: < > B8 E0 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FAB7E884E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001FAB7E8B0A0, 16 bytes long.
Data: < > 90 E0 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FAB7E8AF60, 16 bytes long.
Data: <h > 68 E0 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FAB7E8AF10, 16 bytes long.
Data: <@ > 40 E0 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FAB7E8AC90, 16 bytes long.
Data: < > 18 E0 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FAB7E8AB50, 16 bytes long.
Data: < > F0 DF E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FAB7E8A790, 16 bytes long.
Data: < > C8 DF E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FAB7E88720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001FAB7E8B000, 16 bytes long.
Data: < > A0 DF E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FAB7E8DFA0, 320 bytes long.
Data: < > 00 B0 E8 B7 FA 01 00 00 20 87 E8 B7 FA 01 00 00
{273} normal block at 0x000001FAB7E8AB00, 16 bytes long.
Data: < > 90 E8 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FAB7E8AE70, 16 bytes long.
Data: <h > 68 E8 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FAB7E88660, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001FAB7E8A510, 16 bytes long.
Data: <@ > 40 E8 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FAB7E89200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001FAB7E8A740, 16 bytes long.
Data: < > 88 E7 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FAB7E8A6F0, 16 bytes long.
Data: <` > 60 E7 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FAB7E8A6A0, 16 bytes long.
Data: <8 > 38 E7 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FAB7E8A650, 16 bytes long.
Data: < > 10 E7 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FAB7E8B3C0, 16 bytes long.
Data: < > E8 E6 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FAB7E8B370, 16 bytes long.
Data: < > C0 E6 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FAB7E8B2D0, 16 bytes long.
Data: < s > C0 73 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FAB7E873C0, 40 bytes long.
Data: < 0 > D0 B2 E8 B7 FA 01 00 00 30 83 E8 B7 FA 01 00 00
{259} normal block at 0x000001FAB7E8B1E0, 16 bytes long.
Data: < > A0 E6 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FAB7E8AA60, 16 bytes long.
Data: <x > 78 E6 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FAB7E88600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001FAB7E8A920, 16 bytes long.
Data: <P > 50 E6 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FAB7E8E650, 992 bytes long.
Data: < > 20 A9 E8 B7 FA 01 00 00 00 86 E8 B7 FA 01 00 00
{91} normal block at 0x000001FAB7E885A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001FAB7E8B050, 16 bytes long.
Data: <Ps > 50 73 E8 B7 FA 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001FAB7E87350, 40 bytes long.
Data: <P > 50 B0 E8 B7 FA 01 00 00 A0 85 E8 B7 FA 01 00 00
{68} normal block at 0x000001FAB7E8B190, 16 bytes long.
Data: < `y > 80 EA 60 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FAB7E8A830, 16 bytes long.
Data: <@ `y > 40 E9 60 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FAB7E8ABF0, 16 bytes long.
Data: < W]y > F8 57 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FAB7E8ABA0, 16 bytes long.
Data: < W]y > D8 57 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FAB7E8A9C0, 16 bytes long.
Data: <P ]y > 50 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FAB7E8AE20, 16 bytes long.
Data: <0 ]y > 30 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FAB7E8B320, 16 bytes long.
Data: < ]y > E0 02 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FAB7E8ACE0, 16 bytes long.
Data: < ]y > 10 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FAB7E8AEC0, 16 bytes long.
Data: <p ]y > 70 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FAB7E8AD30, 16 bytes long.
Data: < [y > 18 C0 5B 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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