Task 38622793
| Name | p38_2_A23_A28_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND7705_0 |
| Workunit | 31573501 |
| Created | 20 Apr 2026, 23:32:24 UTC |
| Sent | 20 Apr 2026, 23:32:26 UTC |
| Report deadline | 25 Apr 2026, 23:32:26 UTC |
| Received | 21 Apr 2026, 0:30:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651810 |
| Run time | 56 min 40 sec |
| CPU time | 56 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,247.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.79 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:33:07 (29332): wrapper (7.9.26016): starting
01:33:07 (29332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
01:33:08 (29332): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:33:08 (29332): 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.
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
02:28:52 (29332): C:/Windows/system32/cmd.exe exited; CPU time 3400.203125
02:28:52 (29332): app exit status: 0x16
02:28:52 (29332): 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: 62412425 bytes.
Dumping objects ->
{3835226} normal block at 0x000001E0EE9451C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001E0EE945310, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001E0EE944D60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x000001E0EE944CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001E0EE944E40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x000001E0F07AB720, 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) : {3835138} normal block at 0x000001E0EE93D8B0, 8 bytes long.
Data: < âîà > 00 00 E2 EE E0 01 00 00
{3833951} normal block at 0x000001E0EE93D590, 8 bytes long.
Data: < h ðà > A0 68 83 F0 E0 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E0EE930B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E0EE932210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E0EE946490, 16 bytes long.
Data: <èk”îà > E8 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E0EE946670, 16 bytes long.
Data: <Àk”îà > C0 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E0EE93FDB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E0EE9460D0, 16 bytes long.
Data: < k”îà > 98 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E0EE946620, 16 bytes long.
Data: <pk”îà > 70 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E0EE945950, 16 bytes long.
Data: <Hk”îà > 48 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E0EE945B80, 16 bytes long.
Data: < k”îà > 20 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E0EE9453F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E0EE946300, 16 bytes long.
Data: <è “îà > E8 08 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E0EE93F870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E0EE945FE0, 16 bytes long.
Data: <À “îà > C0 08 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E0EE945EA0, 16 bytes long.
Data: < “îà > 98 08 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E0EE9459F0, 16 bytes long.
Data: <p “îà > 70 08 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E0EE946440, 16 bytes long.
Data: <H “îà > 48 08 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E0EE945D10, 16 bytes long.
Data: < “îà > 20 08 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E0EE945C70, 16 bytes long.
Data: <ø “îà > F8 07 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E0EE93F810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E0EE9463F0, 16 bytes long.
Data: <Ð “îà > D0 07 93 EE E0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E0EE9307D0, 320 bytes long.
Data: <ðc”îà ø“îà > F0 63 94 EE E0 01 00 00 10 F8 93 EE E0 01 00 00
{271} normal block at 0x000001E0EE9465D0, 16 bytes long.
Data: < k”îà > 00 6B 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E0EE945C20, 16 bytes long.
Data: <Øj”îà > D8 6A 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E0EE93F690, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E0EE945F90, 16 bytes long.
Data: <°j”îà > B0 6A 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E0EE93F9F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E0EE946080, 16 bytes long.
Data: <øi”îà > F8 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E0EE945CC0, 16 bytes long.
Data: <Ði”îà > D0 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E0EE946530, 16 bytes long.
Data: <¨i”îà > A8 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E0EE946850, 16 bytes long.
Data: < i”îà > 80 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E0EE946350, 16 bytes long.
Data: <Xi”îà > 58 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E0EE945E50, 16 bytes long.
Data: <0i”îà > 30 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E0EE945E00, 16 bytes long.
Data: < O”îà > 20 4F 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E0EE944F20, 40 bytes long.
Data: < ^”îà ·zðà > 00 5E 94 EE E0 01 00 00 20 B7 7A F0 E0 01 00 00
{257} normal block at 0x000001E0EE945DB0, 16 bytes long.
Data: < i”îà > 10 69 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E0EE945BD0, 16 bytes long.
Data: <èh”îà > E8 68 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E0EE93FA50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E0EE945EF0, 16 bytes long.
Data: <Àh”îà > C0 68 94 EE E0 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E0EE9468C0, 992 bytes long.
Data: <ð^”îà Pú“îà > F0 5E 94 EE E0 01 00 00 50 FA 93 EE E0 01 00 00
{89} normal block at 0x000001E0EE940230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E0EE93D270, 16 bytes long.
Data: < È’îà > 20 C8 92 EE E0 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E0EE92C820, 40 bytes long.
Data: <pÒ“îà 0 ”îà > 70 D2 93 EE E0 01 00 00 30 02 94 EE E0 01 00 00
{66} normal block at 0x000001E0EE93D7C0, 16 bytes long.
Data: < ê ´÷ > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E0EE93DA90, 16 bytes long.
Data: <@é ´÷ > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E0EE93D3B0, 16 bytes long.
Data: <øW ´÷ > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E0EE93E170, 16 bytes long.
Data: <ØW ´÷ > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E0EE93DC70, 16 bytes long.
Data: <P ´÷ > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E0EE93DA40, 16 bytes long.
Data: <0 ´÷ > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E0EE93DEF0, 16 bytes long.
Data: <à ´÷ > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E0EE93D900, 16 bytes long.
Data: < ´÷ > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E0EE93DD10, 16 bytes long.
Data: <p ´÷ > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E0EE93D770, 16 bytes long.
Data: < À ´÷ > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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