Task 38627228
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2626_0 |
| Workunit | 31577233 |
| Created | 24 Apr 2026, 11:36:22 UTC |
| Sent | 24 Apr 2026, 11:36:41 UTC |
| Report deadline | 29 Apr 2026, 11:36:41 UTC |
| Received | 25 Apr 2026, 6:43:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640529 |
| Run time | 2 min |
| CPU time | 1 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,960.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.79 MB |
| Peak swap size | 5.52 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:40:43 (15948): wrapper (7.9.26016): starting
23:40:43 (15948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
23:40:45 (15948): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:45 (15948): 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.
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
23:42:01 (15948): C:/Windows/system32/cmd.exe exited; CPU time 64.671875
23:42:01 (15948): app exit status: 0x16
23:42:01 (15948): 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: 824771 bytes.
Dumping objects ->
{3835201} normal block at 0x0000023E31B99570, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835190} normal block at 0x0000023E338CA160, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835179} normal block at 0x0000023E338CA0A0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835168} normal block at 0x0000023E338CA280, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835157} normal block at 0x0000023E338CA220, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835126} normal block at 0x0000023E31B99AB0, 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) : {3835113} normal block at 0x0000023E31B8D050, 8 bytes long.
Data: < 2> > 00 00 05 32 3E 02 00 00
{3833959} normal block at 0x0000023E31B8D4B0, 8 bytes long.
Data: <Ð ¸1> > D0 20 B8 31 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023E31B853A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023E31B85DD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000023E31B9A230, 16 bytes long.
Data: < ²¹1> > 98 B2 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023E31B9A320, 16 bytes long.
Data: <p²¹1> > 70 B2 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023E31B939F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000023E31B99FB0, 16 bytes long.
Data: <H²¹1> > 48 B2 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023E31B9A460, 16 bytes long.
Data: < ²¹1> > 20 B2 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023E31B9ADC0, 16 bytes long.
Data: <ø±¹1> > F8 B1 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023E31B9A410, 16 bytes long.
Data: <б¹1> > D0 B1 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023E31B998F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000023E31B9AD20, 16 bytes long.
Data: <8 ¸1> > 38 17 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023E31B93690, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000023E31B9ACD0, 16 bytes long.
Data: < ¸1> > 10 17 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023E31B9AE10, 16 bytes long.
Data: <è ¸1> > E8 16 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023E31B9AD70, 16 bytes long.
Data: <À ¸1> > C0 16 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023E31B9AF00, 16 bytes long.
Data: < ¸1> > 98 16 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023E31B9A780, 16 bytes long.
Data: <p ¸1> > 70 16 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023E31B9A1E0, 16 bytes long.
Data: <H ¸1> > 48 16 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E31B93870, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000023E31B9A960, 16 bytes long.
Data: < ¸1> > 20 16 B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023E31B81620, 320 bytes long.
Data: <`©¹1> p8¹1> > 60 A9 B9 31 3E 02 00 00 70 38 B9 31 3E 02 00 00
{275} normal block at 0x0000023E31B9AA00, 16 bytes long.
Data: <°±¹1> > B0 B1 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023E31B9A140, 16 bytes long.
Data: < ±¹1> > 88 B1 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023E31B93390, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000023E31B9A0A0, 16 bytes long.
Data: <`±¹1> > 60 B1 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023E31B931B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000023E31B9A910, 16 bytes long.
Data: <¨°¹1> > A8 B0 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023E31B9AEB0, 16 bytes long.
Data: < °¹1> > 80 B0 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023E31B9A2D0, 16 bytes long.
Data: <X°¹1> > 58 B0 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023E31B9A000, 16 bytes long.
Data: <0°¹1> > 30 B0 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023E31B9AC80, 16 bytes long.
Data: < °¹1> > 08 B0 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023E31B9A8C0, 16 bytes long.
Data: <௹1> > E0 AF B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023E31B9A190, 16 bytes long.
Data: <` ¹1> > 60 99 B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023E31B99960, 40 bytes long.
Data: < ¡¹1> °š¹1> > 90 A1 B9 31 3E 02 00 00 B0 9A B9 31 3E 02 00 00
{261} normal block at 0x0000023E31B9A9B0, 16 bytes long.
Data: <À¯¹1> > C0 AF B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023E31B9AB90, 16 bytes long.
Data: < ¯¹1> > 98 AF B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023E31B93450, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000023E31B9A640, 16 bytes long.
Data: <p¯¹1> > 70 AF B9 31 3E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023E31B9AF70, 992 bytes long.
Data: <@¦¹1> P4¹1> > 40 A6 B9 31 3E 02 00 00 50 34 B9 31 3E 02 00 00
{93} normal block at 0x0000023E31B92D90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000023E31B8DCD0, 16 bytes long.
Data: <P.¸1> > 50 2E B8 31 3E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000023E31B82E50, 40 bytes long.
Data: <Ðܸ1> -¹1> > D0 DC B8 31 3E 02 00 00 90 2D B9 31 3E 02 00 00
{70} normal block at 0x0000023E31B8DAA0, 16 bytes long.
Data: < êŠ ÷ > 80 EA 8A 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023E31B8DAF0, 16 bytes long.
Data: <@éŠ ÷ > 40 E9 8A 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023E31B8D8C0, 16 bytes long.
Data: <øW‡ ÷ > F8 57 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023E31B8D7D0, 16 bytes long.
Data: <ØW‡ ÷ > D8 57 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023E31B8DD70, 16 bytes long.
Data: <P ‡ ÷ > 50 04 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023E31B8DA50, 16 bytes long.
Data: <0 ‡ ÷ > 30 04 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E31B8D690, 16 bytes long.
Data: <à ‡ ÷ > E0 02 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E31B8D460, 16 bytes long.
Data: < ‡ ÷ > 10 04 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E31B8DA00, 16 bytes long.
Data: <p ‡ ÷ > 70 04 87 0C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E31B8D870, 16 bytes long.
Data: < À… ÷ > 18 C0 85 0C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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