Task 38599966
| Name | JNK1_A18_A12_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND5658_0 |
| Workunit | 31554780 |
| Created | 8 Apr 2026, 22:45:21 UTC |
| Sent | 8 Apr 2026, 22:45:24 UTC |
| Report deadline | 13 Apr 2026, 22:45:24 UTC |
| Received | 9 Apr 2026, 1:42:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535175 |
| Run time | 40 min 40 sec |
| CPU time | 29 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,344.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 625.56 MB |
| Peak swap size | 6.74 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:01:46 (11984): wrapper (7.9.26016): starting
19:01:46 (11984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
19:01:49 (11984): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:01:49 (11984): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
19:40:50 (11984): C:/Windows/system32/cmd.exe exited; CPU time 1759.546875
19:40:50 (11984): app exit status: 0x16
19:40:50 (11984): 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: 8317279 bytes.
Dumping objects ->
{3835397} normal block at 0x000001B918398A40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x000001B9183987A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x000001B918398730, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835364} normal block at 0x000001B918398030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x000001B918398B90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835322} normal block at 0x000001B9182FB840, 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) : {3835309} normal block at 0x000001B916827020, 8 bytes long.
Data: < ¹ > 00 00 12 18 B9 01 00 00
{3833945} normal block at 0x000001B916826F80, 8 bytes long.
Data: <pŒ9 ¹ > 70 8C 39 18 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B91682FF50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B916815BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001B916831AD0, 16 bytes long.
Data: <Ø6ƒ ¹ > D8 36 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B916831BC0, 16 bytes long.
Data: <°6ƒ ¹ > B0 36 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B91682CBD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001B916831A30, 16 bytes long.
Data: < 6ƒ ¹ > 88 36 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B916831800, 16 bytes long.
Data: <`6ƒ ¹ > 60 36 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B916831760, 16 bytes long.
Data: <86ƒ ¹ > 38 36 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B916831440, 16 bytes long.
Data: < 6ƒ ¹ > 10 36 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B91682B380, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001B9168316C0, 16 bytes long.
Data: <h[ ¹ > 68 5B 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B91682CDB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001B9168313A0, 16 bytes long.
Data: <@[ ¹ > 40 5B 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B916831E40, 16 bytes long.
Data: < [ ¹ > 18 5B 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B916831DF0, 16 bytes long.
Data: <ðZ ¹ > F0 5A 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B9168310D0, 16 bytes long.
Data: <ÈZ ¹ > C8 5A 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B916831710, 16 bytes long.
Data: < Z ¹ > A0 5A 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B9168311C0, 16 bytes long.
Data: <xZ ¹ > 78 5A 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B91682D170, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001B916831E90, 16 bytes long.
Data: <PZ ¹ > 50 5A 81 16 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B916815A50, 320 bytes long.
Data: < ƒ ¹ pÑ‚ ¹ > 90 1E 83 16 B9 01 00 00 70 D1 82 16 B9 01 00 00
{268} normal block at 0x000001B916831350, 16 bytes long.
Data: <ð5ƒ ¹ > F0 35 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B916831300, 16 bytes long.
Data: <È5ƒ ¹ > C8 35 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B91682D470, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001B916831990, 16 bytes long.
Data: < 5ƒ ¹ > A0 35 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B91682CCF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001B916831670, 16 bytes long.
Data: <è4ƒ ¹ > E8 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B916831260, 16 bytes long.
Data: <À4ƒ ¹ > C0 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B916831620, 16 bytes long.
Data: < 4ƒ ¹ > 98 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B9168313F0, 16 bytes long.
Data: <p4ƒ ¹ > 70 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B916831120, 16 bytes long.
Data: <H4ƒ ¹ > 48 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B916831940, 16 bytes long.
Data: < 4ƒ ¹ > 20 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B916831A80, 16 bytes long.
Data: < ¶‚ ¹ > 20 B6 82 16 B9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B91682B620, 40 bytes long.
Data: < ƒ ¹ @¸/ ¹ > 80 1A 83 16 B9 01 00 00 40 B8 2F 18 B9 01 00 00
{254} normal block at 0x000001B9168317B0, 16 bytes long.
Data: < 4ƒ ¹ > 00 34 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B9168318F0, 16 bytes long.
Data: <Ø3ƒ ¹ > D8 33 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001B91682D110, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001B916831DA0, 16 bytes long.
Data: <°3ƒ ¹ > B0 33 83 16 B9 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001B9168333B0, 992 bytes long.
Data: <  ƒ ¹ Ñ‚ ¹ > A0 1D 83 16 B9 01 00 00 10 D1 82 16 B9 01 00 00
{86} normal block at 0x000001B91682CC90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001B916826AD0, 16 bytes long.
Data: < ³‚ ¹ > 10 B3 82 16 B9 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001B91682B310, 40 bytes long.
Data: <Ðj‚ ¹ Ì‚ ¹ > D0 6A 82 16 B9 01 00 00 90 CC 82 16 B9 01 00 00
{63} normal block at 0x000001B916826D00, 16 bytes long.
Data: < êQEö > 80 EA 51 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B916826620, 16 bytes long.
Data: <@éQEö > 40 E9 51 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B916827250, 16 bytes long.
Data: <øWNEö > F8 57 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B916826EE0, 16 bytes long.
Data: <ØWNEö > D8 57 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B916826580, 16 bytes long.
Data: <P NEö > 50 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B916826530, 16 bytes long.
Data: <0 NEö > 30 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B916826850, 16 bytes long.
Data: <à NEö > E0 02 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B916826CB0, 16 bytes long.
Data: < NEö > 10 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B916826440, 16 bytes long.
Data: <p NEö > 70 04 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001B916827160, 16 bytes long.
Data: < ÀLEö > 18 C0 4C 45 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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