Task 38581774
| Name | HIF2A_A30_A19_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0257_0 |
| Workunit | 31546203 |
| Created | 12 Dec 2025, 14:47:44 UTC |
| Sent | 12 Dec 2025, 14:47:49 UTC |
| Report deadline | 17 Dec 2025, 14:47:49 UTC |
| Received | 12 Dec 2025, 16:15:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631708 |
| Run time | 1 hours 9 min 26 sec |
| CPU time | 1 hours 3 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,606.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 446.07 MB |
| Peak swap size | 3.43 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:58:33 (20192): wrapper (7.9.26016): starting
17:58:33 (20192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A19_0.pdb
QB_A30_A19_0.xml
QB_A30_A19_equil.pdb
QB_A30_A19.inpcrd
QB_A30_A19_input.yaml
QB_A30_A19_mdlambda.pdb
QB_A30_A19_min.pdb
QB_A30_A19_npt.pdb
QB_A30_A19.pdb
QB_A30_A19.prmtop
QB_A30_A19_sys.xml
QB_A30_A19_therm.pdb
run.bat
run.sh
17:58:35 (20192): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:58:35 (20192): 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\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 'D:\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.
18:13:09 (19520): wrapper (7.9.26016): starting
18:13:09 (19520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« D:\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:19:22 (3812): wrapper (7.9.26016): starting
18:19:23 (3812): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« D:\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
19:13:31 (3812): C:/Windows/system32/cmd.exe exited; CPU time 3056.187500
19:13:32 (3812): app exit status: 0x16
19:13:32 (3812): 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: 9020430 bytes.
Dumping objects ->
{1610} normal block at 0x000001778AC15AA0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1599} normal block at 0x000001778AC107D0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1588} normal block at 0x000001778AC10410, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1577} normal block at 0x000001778AC10290, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1566} normal block at 0x000001778AC0FD50, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1535} normal block at 0x000001778AC15560, 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) : {1521} normal block at 0x000001778AC166E0, 8 bytes long.
Data: < i w > 00 00 69 8C 77 01 00 00
{316} normal block at 0x000001778AC16780, 8 bytes long.
Data: < s w > 90 73 C1 8A 77 01 00 00
{307} normal block at 0x000001778AC02BA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x000001778AC164B0, 16 bytes long.
Data: < r w > 98 72 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001778AC16F00, 16 bytes long.
Data: <pr w > 70 72 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001778AC10BF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x000001778AC16BE0, 16 bytes long.
Data: <Hr w > 48 72 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001778AC16690, 16 bytes long.
Data: < r w > 20 72 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001778AC16E60, 16 bytes long.
Data: < q w > F8 71 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001778AC16460, 16 bytes long.
Data: < q w > D0 71 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001778AC159C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x000001778AC16550, 16 bytes long.
Data: <( w > 28 FA BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001778AC10B90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x000001778AC16640, 16 bytes long.
Data: < w > 00 FA BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001778AC163C0, 16 bytes long.
Data: < w > D8 F9 BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001778AC16B90, 16 bytes long.
Data: < w > B0 F9 BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001778AC16280, 16 bytes long.
Data: < w > 88 F9 BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001778AC16820, 16 bytes long.
Data: <` w > 60 F9 BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001778AC16500, 16 bytes long.
Data: <8 w > 38 F9 BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001778AC101D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x000001778AC16A00, 16 bytes long.
Data: < w > 10 F9 BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001778ABFF910, 320 bytes long.
Data: < j w w > 00 6A C1 8A 77 01 00 00 D0 01 C1 8A 77 01 00 00
{286} normal block at 0x000001778AC16CD0, 16 bytes long.
Data: < q w > B0 71 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001778AC169B0, 16 bytes long.
Data: < q w > 88 71 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001778AC10110, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x000001778AC16C80, 16 bytes long.
Data: <`q w > 60 71 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001778AC10830, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x000001778AC16960, 16 bytes long.
Data: < p w > A8 70 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001778AC16000, 16 bytes long.
Data: < p w > 80 70 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001778AC16E10, 16 bytes long.
Data: <Xp w > 58 70 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001778AC16DC0, 16 bytes long.
Data: <0p w > 30 70 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001778AC16AF0, 16 bytes long.
Data: < p w > 08 70 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001778AC16410, 16 bytes long.
Data: < o w > E0 6F C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001778AC16230, 16 bytes long.
Data: < W w > 90 57 C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001778AC15790, 40 bytes long.
Data: <0b w `U w > 30 62 C1 8A 77 01 00 00 60 55 C1 8A 77 01 00 00
{272} normal block at 0x000001778AC167D0, 16 bytes long.
Data: < o w > C0 6F C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001778AC16C30, 16 bytes long.
Data: < o w > 98 6F C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001778AC102F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x000001778AC16730, 16 bytes long.
Data: <po w > 70 6F C1 8A 77 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001778AC16F70, 992 bytes long.
Data: <0g w w > 30 67 C1 8A 77 01 00 00 F0 02 C1 8A 77 01 00 00
{104} normal block at 0x000001778AC10590, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x000001778AC0AEA0, 16 bytes long.
Data: < w > D0 DA BF 8A 77 01 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001778ABFDAD0, 40 bytes long.
Data: < w w > A0 AE C0 8A 77 01 00 00 90 05 C1 8A 77 01 00 00
{81} normal block at 0x000001778AC0B6C0, 16 bytes long.
Data: < r. > 80 EA 72 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001778AC0B350, 16 bytes long.
Data: <@ r. > 40 E9 72 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001778AC0B850, 16 bytes long.
Data: < Wo. > F8 57 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001778AC0BBC0, 16 bytes long.
Data: < Wo. > D8 57 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001778AC0B0D0, 16 bytes long.
Data: <P o. > 50 04 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001778AC0B490, 16 bytes long.
Data: <0 o. > 30 04 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001778AC0BC10, 16 bytes long.
Data: < o. > E0 02 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001778AC0AF40, 16 bytes long.
Data: < o. > 10 04 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001778AC0B080, 16 bytes long.
Data: <p o. > 70 04 6F 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001778AC0B760, 16 bytes long.
Data: < m. > 18 C0 6D 2E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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