Task 38635740
| Name | cdk8_A26_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6484_5 |
| Workunit | 31577393 |
| Created | 28 Apr 2026, 17:58:08 UTC |
| Sent | 28 Apr 2026, 17:58:14 UTC |
| Report deadline | 3 May 2026, 17:58:14 UTC |
| Received | 30 Apr 2026, 6:42:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606795 |
| Run time | 14 min 1 sec |
| CPU time | 12 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,744.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.11 MB |
| Peak swap size | 5.54 GB |
| Peak disk usage | 2.82 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>
00:26:52 (23620): wrapper (7.9.26016): starting
00:26:52 (23620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
00:27:18 (23620): Library/usr/bin/tar.exe exited; CPU time 0.187500
00:27:18 (23620): 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
00:40:48 (23620): C:/Windows/system32/cmd.exe exited; CPU time 742.359375
00:40:48 (23620): app exit status: 0x16
00:40:48 (23620): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 19310155 bytes.
Dumping objects ->
{3835230} normal block at 0x00000299449510D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x0000029942DB5450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x0000029942DB5290, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835197} normal block at 0x0000029942DB51B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x0000029942DB5140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835155} normal block at 0x00000299449C9020, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835144} normal block at 0x0000029942E0DA20, 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) : {3835141} normal block at 0x0000029942DAD1D0, 8 bytes long.
Data: < C > 00 00 12 43 99 02 00 00
{3834541} normal block at 0x0000029942E0DE30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000029942DAD860, 8 bytes long.
Data: < ØÙB > 00 D8 D9 42 99 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029942DA1610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029942DA24E0, 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 0x0000029942DB6040, 16 bytes long.
Data: <XkÛB > 58 6B DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029942DB5E10, 16 bytes long.
Data: <0kÛB > 30 6B DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029942DB0E90, 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 0x0000029942DB5DC0, 16 bytes long.
Data: < kÛB > 08 6B DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029942DB5CD0, 16 bytes long.
Data: <àjÛB > E0 6A DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029942DB5BE0, 16 bytes long.
Data: <¸jÛB > B8 6A DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029942DB5960, 16 bytes long.
Data: < jÛB > 90 6A DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029942DB5300, 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 0x0000029942DB5B40, 16 bytes long.
Data: <X ÚB > 58 08 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029942DB18B0, 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 0x0000029942DB5AF0, 16 bytes long.
Data: <0 ÚB > 30 08 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029942DB5C80, 16 bytes long.
Data: < ÚB > 08 08 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029942DB6090, 16 bytes long.
Data: <à ÚB > E0 07 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029942DB5910, 16 bytes long.
Data: <¸ ÚB > B8 07 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029942DB6680, 16 bytes long.
Data: < ÚB > 90 07 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029942DB5AA0, 16 bytes long.
Data: <h ÚB > 68 07 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029942DB0BF0, 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 0x0000029942DB5B90, 16 bytes long.
Data: <@ ÚB > 40 07 DA 42 99 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029942DA0740, 320 bytes long.
Data: < [ÛB ð ÛB > 90 5B DB 42 99 02 00 00 F0 0B DB 42 99 02 00 00
{275} normal block at 0x0000029942DB5F00, 16 bytes long.
Data: <pjÛB > 70 6A DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029942DB5C30, 16 bytes long.
Data: <HjÛB > 48 6A DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029942DB0C50, 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 0x0000029942DB65E0, 16 bytes long.
Data: < jÛB > 20 6A DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029942DB0D70, 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 0x0000029942DB5870, 16 bytes long.
Data: <hiÛB > 68 69 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029942DB6770, 16 bytes long.
Data: <@iÛB > 40 69 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029942DB58C0, 16 bytes long.
Data: < iÛB > 18 69 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029942DB6720, 16 bytes long.
Data: <ðhÛB > F0 68 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029942DB5FF0, 16 bytes long.
Data: <ÈhÛB > C8 68 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029942DB5E60, 16 bytes long.
Data: < hÛB > A0 68 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029942DB59B0, 16 bytes long.
Data: <ÀTÛB > C0 54 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029942DB54C0, 40 bytes long.
Data: <°YÛB œD > B0 59 DB 42 99 02 00 00 20 90 9C 44 99 02 00 00
{261} normal block at 0x0000029942DB6400, 16 bytes long.
Data: < hÛB > 80 68 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029942DB66D0, 16 bytes long.
Data: <XhÛB > 58 68 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029942DB1070, 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 0x0000029942DB5A50, 16 bytes long.
Data: <0hÛB > 30 68 DB 42 99 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029942DB6830, 992 bytes long.
Data: <PZÛB p ÛB > 50 5A DB 42 99 02 00 00 70 10 DB 42 99 02 00 00
{93} normal block at 0x0000029942DB1250, 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 0x0000029942DAD680, 16 bytes long.
Data: < æÙB > 00 E6 D9 42 99 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000029942D9E600, 40 bytes long.
Data: < ÖÚB P ÛB > 80 D6 DA 42 99 02 00 00 50 12 DB 42 99 02 00 00
{70} normal block at 0x0000029942DAE030, 16 bytes long.
Data: < ê ¥÷ > 80 EA 11 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029942DAD810, 16 bytes long.
Data: <@é ¥÷ > 40 E9 11 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029942DADC70, 16 bytes long.
Data: <øW ¥÷ > F8 57 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029942DAD4F0, 16 bytes long.
Data: <ØW ¥÷ > D8 57 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029942DAD630, 16 bytes long.
Data: <P ¥÷ > 50 04 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029942DAD5E0, 16 bytes long.
Data: <0 ¥÷ > 30 04 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029942DAD7C0, 16 bytes long.
Data: <à ¥÷ > E0 02 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029942DAD450, 16 bytes long.
Data: < ¥÷ > 10 04 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029942DAD9F0, 16 bytes long.
Data: <p ¥÷ > 70 04 0E A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029942DAD770, 16 bytes long.
Data: < À ¥÷ > 18 C0 0C A5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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