Task 38598951
| Name | TYK2_A08_A09_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND6581_1 |
| Workunit | 31553963 |
| Created | 8 Apr 2026, 13:30:51 UTC |
| Sent | 8 Apr 2026, 13:30:56 UTC |
| Report deadline | 13 Apr 2026, 13:30:56 UTC |
| Received | 9 Apr 2026, 6:31:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615524 |
| Run time | 5 hours 34 min 35 sec |
| CPU time | 5 hours 24 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,239.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.75 MB |
| Peak swap size | 5.15 GB |
| Peak disk usage | 4.44 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
07:56:25 (36780): wrapper (7.9.26016): starting
07:56:25 (36780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
07:56:27 (36780): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:56:27 (36780): 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 'D:\BOINC\slots\13\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 'D:\BOINC\slots\13\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) : {3835262} normal block at 0x00000211001F6190, 8 bytes long.
Data: < > 00 00 BD 01 11 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834044} normal block at 0x000002110210BAC0, 1080 bytes long.
Data: < P > 1C 10 00 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021100201080, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:59:48 (17152): wrapper (7.9.26016): starting
13:59:48 (17152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\13\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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 "D:\BOINC\slots\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\13\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
15:27:48 (17152): C:/Windows/system32/cmd.exe exited; CPU time 5221.265625
15:27:48 (17152): app exit status: 0x16
15:27:48 (17152): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 105239583 bytes.
Dumping objects ->
{3850033} normal block at 0x00000248395B0E60, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850022} normal block at 0x00000248396F1C90, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850011} normal block at 0x00000248396F23B0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3850000} normal block at 0x00000248396F2CB0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849989} normal block at 0x00000248396F2170, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3849958} normal block at 0x00000248395B1090, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3849945} normal block at 0x0000024837685640, 8 bytes long.
Data: < c7H > 00 00 63 37 48 02 00 00
{3848728} normal block at 0x0000024837686180, 8 bytes long.
Data: < Í[9H > F0 CD 5B 39 48 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000248376910C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024837692000, 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 0x0000024837692100, 16 bytes long.
Data: < 3i7H > E8 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024837692BA0, 16 bytes long.
Data: <À3i7H > C0 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002483768CAD0, 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 0x0000024837692650, 16 bytes long.
Data: < 3i7H > 98 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024837692330, 16 bytes long.
Data: <p3i7H > 70 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024837692D80, 16 bytes long.
Data: <H3i7H > 48 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024837692420, 16 bytes long.
Data: < 3i7H > 20 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002483768A9D0, 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 0x0000024837692B50, 16 bytes long.
Data: < i7H > 98 1F 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002483768C350, 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 0x00000248376926F0, 16 bytes long.
Data: <p i7H > 70 1F 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024837692A60, 16 bytes long.
Data: <H i7H > 48 1F 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000248376921A0, 16 bytes long.
Data: < i7H > 20 1F 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024837692B00, 16 bytes long.
Data: < i7H > F8 1E 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024837692A10, 16 bytes long.
Data: <Ð i7H > D0 1E 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024837692E70, 16 bytes long.
Data: <¨ i7H > A8 1E 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002483768C470, 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 0x0000024837692BF0, 16 bytes long.
Data: < i7H > 80 1E 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024837691E80, 320 bytes long.
Data: < +i7H pÄh7H > F0 2B 69 37 48 02 00 00 70 C4 68 37 48 02 00 00
{273} normal block at 0x0000024837692AB0, 16 bytes long.
Data: < 3i7H > 00 33 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024837692CE0, 16 bytes long.
Data: <Ø2i7H > D8 32 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002483768BE10, 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 0x0000024837692EC0, 16 bytes long.
Data: <°2i7H > B0 32 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002483768C830, 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 0x00000248376925B0, 16 bytes long.
Data: < 1i7H > F8 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024837692290, 16 bytes long.
Data: <Ð1i7H > D0 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024837692E20, 16 bytes long.
Data: <¨1i7H > A8 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000248376927E0, 16 bytes long.
Data: < 1i7H > 80 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000248376928D0, 16 bytes long.
Data: <X1i7H > 58 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024837692470, 16 bytes long.
Data: <01i7H > 30 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000248376929C0, 16 bytes long.
Data: < ¨h7H > 10 A8 68 37 48 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002483768A810, 40 bytes long.
Data: <À)i7H [9H > C0 29 69 37 48 02 00 00 90 10 5B 39 48 02 00 00
{259} normal block at 0x0000024837692240, 16 bytes long.
Data: < 1i7H > 10 31 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024837692740, 16 bytes long.
Data: < 0i7H > E8 30 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002483768C770, 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 0x0000024837692F60, 16 bytes long.
Data: <À0i7H > C0 30 69 37 48 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000248376930C0, 992 bytes long.
Data: <`/i7H pÇh7H > 60 2F 69 37 48 02 00 00 70 C7 68 37 48 02 00 00
{91} normal block at 0x000002483768CA10, 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 0x0000024837685870, 16 bytes long.
Data: < «h7H > 20 AB 68 37 48 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002483768AB20, 40 bytes long.
Data: <pXh7H Êh7H > 70 58 68 37 48 02 00 00 10 CA 68 37 48 02 00 00
{66} normal block at 0x00000248376860E0, 16 bytes long.
Data: < , > 80 EA 2C 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024837685CD0, 16 bytes long.
Data: <@ , > 40 E9 2C 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024837686400, 16 bytes long.
Data: < W) > F8 57 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024837685E10, 16 bytes long.
Data: <ØW) > D8 57 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024837686270, 16 bytes long.
Data: <P ) > 50 04 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024837685960, 16 bytes long.
Data: <0 ) > 30 04 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024837686090, 16 bytes long.
Data: < ) > E0 02 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024837685FA0, 16 bytes long.
Data: < ) > 10 04 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024837685DC0, 16 bytes long.
Data: <p ) > 70 04 29 16 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024837685C80, 16 bytes long.
Data: < À' > 18 C0 27 16 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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