Task 38603467
| Name | p38_A27_A09_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND9654_1 |
| Workunit | 31557709 |
| Created | 10 Apr 2026, 19:19:31 UTC |
| Sent | 10 Apr 2026, 19:19:39 UTC |
| Report deadline | 15 Apr 2026, 19:19:39 UTC |
| Received | 11 Apr 2026, 2:15:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 605006 |
| Run time | 26 min 37 sec |
| CPU time | 21 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 660.59 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:48:48 (6784): wrapper (7.9.26016): starting
03:48:48 (6784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
03:48:49 (6784): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:48:49 (6784): 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:\BOINC\005\slots\3\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:\BOINC\005\slots\3\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:\BOINC\005\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\005\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\005\slots\3\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
04:14:37 (6784): C:/Windows/system32/cmd.exe exited; CPU time 1291.312500
04:14:37 (6784): app exit status: 0x16
04:14:37 (6784): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 51155753 bytes.
Dumping objects ->
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{3835235} normal block at 0x000001FEAE3E0FC0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835224} normal block at 0x000001FEAE3E08A0, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835213} normal block at 0x000001FEAE3E0CC0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835202} normal block at 0x000001FEAE3E0A20, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835171} normal block at 0x000001FEAC5C6320, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835160} normal block at 0x000001FEAC60E480, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835157} normal block at 0x000001FEAC5BD3A0, 8 bytes long.
Data: < V¬þ > 00 00 56 AC FE 01 00 00
{3834543} normal block at 0x000001FEAC60F660, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001FEAC5BD350, 8 bytes long.
Data: < ÕZ¬þ > 20 D5 5A AC FE 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001FEAC5B11D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FEAC5B2420, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001FEAC5C5010, 16 bytes long.
Data: <è]\¬þ > E8 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEAC5C5650, 16 bytes long.
Data: <À]\¬þ > C0 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FEAC5C0AE0, 32 bytes long.
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{283} normal block at 0x000001FEAC5C4E80, 16 bytes long.
Data: < ]\¬þ > 98 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEAC5C55B0, 16 bytes long.
Data: <p]\¬þ > 70 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FEAC5C5420, 16 bytes long.
Data: <H]\¬þ > 48 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEAC5C4A20, 16 bytes long.
Data: < ]\¬þ > 20 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FEAC5C60F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001FEAC5C5380, 16 bytes long.
Data: <X [¬þ > 58 05 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FEAC5C0720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001FEAC5C4DE0, 16 bytes long.
Data: <0 [¬þ > 30 05 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FEAC5C49D0, 16 bytes long.
Data: < [¬þ > 08 05 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEAC5C4B10, 16 bytes long.
Data: <à [¬þ > E0 04 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FEAC5C4750, 16 bytes long.
Data: <¸ [¬þ > B8 04 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FEAC5C5330, 16 bytes long.
Data: < [¬þ > 90 04 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FEAC5C4930, 16 bytes long.
Data: <h [¬þ > 68 04 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FEAC5C0FC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001FEAC5C5600, 16 bytes long.
Data: <@ [¬þ > 40 04 5B AC FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEAC5B0440, 320 bytes long.
Data: < V\¬þ À \¬þ > 00 56 5C AC FE 01 00 00 C0 0F 5C AC FE 01 00 00
{266} normal block at 0x000001FEAC5C5150, 16 bytes long.
Data: < ]\¬þ > 00 5D 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FEAC5C4CF0, 16 bytes long.
Data: <Ø\\¬þ > D8 5C 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FEAC5C0EA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001FEAC5C4AC0, 16 bytes long.
Data: <°\\¬þ > B0 5C 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FEAC5C0600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001FEAC5C4890, 16 bytes long.
Data: <ø[\¬þ > F8 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FEAC5C53D0, 16 bytes long.
Data: <Ð[\¬þ > D0 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FEAC5C47A0, 16 bytes long.
Data: <¨[\¬þ > A8 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FEAC5C5100, 16 bytes long.
Data: < [\¬þ > 80 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FEAC5C4FC0, 16 bytes long.
Data: <X[\¬þ > 58 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FEAC5C4C50, 16 bytes long.
Data: <0[\¬þ > 30 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001FEAC5C4BB0, 16 bytes long.
Data: <`ìZ¬þ > 60 EC 5A AC FE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FEAC5AEC60, 40 bytes long.
Data: <°K\¬þ c\¬þ > B0 4B 5C AC FE 01 00 00 20 63 5C AC FE 01 00 00
{252} normal block at 0x000001FEAC5C52E0, 16 bytes long.
Data: < [\¬þ > 10 5B 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001FEAC5C48E0, 16 bytes long.
Data: <èZ\¬þ > E8 5A 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001FEAC5C0420, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001FEAC5C4980, 16 bytes long.
Data: <ÀZ\¬þ > C0 5A 5C AC FE 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001FEAC5C5AC0, 992 bytes long.
Data: < I\¬þ \¬þ > 80 49 5C AC FE 01 00 00 20 04 5C AC FE 01 00 00
{84} normal block at 0x000001FEAC5C0960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001FEAC5BD210, 16 bytes long.
Data: < ÄZ¬þ > 20 C4 5A AC FE 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001FEAC5AC420, 40 bytes long.
Data: < Ò[¬þ ` \¬þ > 10 D2 5B AC FE 01 00 00 60 09 5C AC FE 01 00 00
{61} normal block at 0x000001FEAC5BCE50, 16 bytes long.
Data: < êçoö > 80 EA E7 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FEAC5BDBC0, 16 bytes long.
Data: <@éçoö > 40 E9 E7 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FEAC5BCE00, 16 bytes long.
Data: <øWäoö > F8 57 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FEAC5BCF40, 16 bytes long.
Data: <ØWäoö > D8 57 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FEAC5BDCB0, 16 bytes long.
Data: <P äoö > 50 04 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001FEAC5BD760, 16 bytes long.
Data: <0 äoö > 30 04 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001FEAC5BD1C0, 16 bytes long.
Data: <à äoö > E0 02 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001FEAC5BCDB0, 16 bytes long.
Data: < äoö > 10 04 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001FEAC5BD300, 16 bytes long.
Data: <p äoö > 70 04 E4 6F F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001FEAC5BD710, 16 bytes long.
Data: < Àâoö > 18 C0 E2 6F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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