Task 38583687
| Name | JNK1_A31_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND8748_1 |
| Workunit | 31547555 |
| Created | 14 Dec 2025, 13:06:33 UTC |
| Sent | 14 Dec 2025, 13:06:38 UTC |
| Report deadline | 19 Dec 2025, 13:06:38 UTC |
| Received | 16 Dec 2025, 21:45:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629367 |
| Run time | 2 days 4 hours 54 min 53 sec |
| CPU time | 2 days 3 hours 16 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,333.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 686.31 MB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 4.73 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:12:00 (14548): wrapper (7.9.26016): starting
10:12:00 (14548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
10:12:04 (14548): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:12:04 (14548): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835178} normal block at 0x0000020DDD06D2F0, 8 bytes long.
Data: < > 00 00 B8 DE 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000020DDD05D5D0, 1080 bytes long.
Data: < = > 88 3D 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020DDD060B10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:19:42 (19264): wrapper (7.9.26016): starting
17:19:42 (19264): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
04:28:25 (18536): wrapper (7.9.26016): starting
04:28:25 (18536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849865} normal block at 0x0000021EC4E3DBA0, 8 bytes long.
Data: < 2 > 00 00 32 C5 1E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000021EC6C879F0, 1080 bytes long.
Data: < > 90 07 00 00 CD CD CD CD B4 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021EC4E301D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:39:42 (19880): wrapper (7.9.26016): starting
12:39:42 (19880): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849865} normal block at 0x000001DC1BE8D150, 8 bytes long.
Data: < 0 > 00 00 30 1C DC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001DC1DB979F0, 1080 bytes long.
Data: < N > F0 4E 00 00 CD CD CD CD F0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC1BE80660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:36:53 (16756): wrapper (7.9.26016): starting
13:36:53 (16756): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
16:43:31 (16756): C:/Windows/system32/cmd.exe exited; CPU time 10508.109375
16:43:31 (16756): app exit status: 0x16
16:43:31 (16756): 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: 181041020 bytes.
Dumping objects ->
{3849953} normal block at 0x000001FF7CDF6240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849942} normal block at 0x000001FF7CDF6390, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849931} normal block at 0x000001FF7CDF5FA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849920} normal block at 0x000001FF7CDF5D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849909} normal block at 0x000001FF7CDF5D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849878} normal block at 0x000001FF7EA7B740, 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) : {3849865} normal block at 0x000001FF7CDEDFC0, 8 bytes long.
Data: < 9}ÿ > 00 00 39 7D FF 01 00 00
{3848640} normal block at 0x000001FF7CDEE1A0, 8 bytes long.
Data: < ÖÝ|ÿ > 80 D6 DD 7C FF 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FF7CDE1840, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FF7CDE31A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001FF7CDF6C20, 16 bytes long.
Data: < wß|ÿ > 88 77 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FF7CDF72B0, 16 bytes long.
Data: <`wß|ÿ > 60 77 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FF7CDF1E90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001FF7CDF6C70, 16 bytes long.
Data: <8wß|ÿ > 38 77 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FF7CDF70D0, 16 bytes long.
Data: < wß|ÿ > 10 77 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FF7CDF6E00, 16 bytes long.
Data: <èvß|ÿ > E8 76 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FF7CDF6590, 16 bytes long.
Data: <Àvß|ÿ > C0 76 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FF7CDF5E50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001FF7CDF6D10, 16 bytes long.
Data: <È Þ|ÿ > C8 00 DE 7C FF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FF7CDF2250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001FF7CDF64A0, 16 bytes long.
Data: <  Þ|ÿ > A0 00 DE 7C FF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FF7CDF6BD0, 16 bytes long.
Data: <x Þ|ÿ > 78 00 DE 7C FF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FF7CDF6720, 16 bytes long.
Data: <P Þ|ÿ > 50 00 DE 7C FF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FF7CDF6A90, 16 bytes long.
Data: <( Þ|ÿ > 28 00 DE 7C FF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FF7CDF7080, 16 bytes long.
Data: < Þ|ÿ > 00 00 DE 7C FF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FF7CDF73F0, 16 bytes long.
Data: <ØÿÝ|ÿ > D8 FF DD 7C FF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FF7CDF1DD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001FF7CDF6540, 16 bytes long.
Data: <°ÿÝ|ÿ > B0 FF DD 7C FF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FF7CDDFFB0, 320 bytes long.
Data: <@eß|ÿ Ð ß|ÿ > 40 65 DF 7C FF 01 00 00 D0 1D DF 7C FF 01 00 00
{274} normal block at 0x000001FF7CDF7030, 16 bytes long.
Data: < vß|ÿ > A0 76 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FF7CDF6E50, 16 bytes long.
Data: <xvß|ÿ > 78 76 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FF7CDF1AD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001FF7CDF6A40, 16 bytes long.
Data: <Pvß|ÿ > 50 76 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FF7CDF2550, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001FF7CDF6FE0, 16 bytes long.
Data: < uß|ÿ > 98 75 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FF7CDF6F90, 16 bytes long.
Data: <puß|ÿ > 70 75 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FF7CDF6EF0, 16 bytes long.
Data: <Huß|ÿ > 48 75 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FF7CDF65E0, 16 bytes long.
Data: < uß|ÿ > 20 75 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FF7CDF69A0, 16 bytes long.
Data: <øtß|ÿ > F8 74 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FF7CDF6900, 16 bytes long.
Data: <Ðtß|ÿ > D0 74 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FF7CDF69F0, 16 bytes long.
Data: < \ß|ÿ > 90 5C DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FF7CDF5C90, 40 bytes long.
Data: <ðiß|ÿ @·§~ÿ > F0 69 DF 7C FF 01 00 00 40 B7 A7 7E FF 01 00 00
{260} normal block at 0x000001FF7CDF68B0, 16 bytes long.
Data: <°tß|ÿ > B0 74 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FF7CDF6B30, 16 bytes long.
Data: < tß|ÿ > 88 74 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FF7CDF1D70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001FF7CDF7300, 16 bytes long.
Data: <`tß|ÿ > 60 74 DF 7C FF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FF7CDF7460, 992 bytes long.
Data: < sß|ÿ p ß|ÿ > 00 73 DF 7C FF 01 00 00 70 1D DF 7C FF 01 00 00
{92} normal block at 0x000001FF7CDF2490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001FF7CDEE100, 16 bytes long.
Data: < ÆÝ|ÿ > 00 C6 DD 7C FF 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FF7CDDC600, 40 bytes long.
Data: < áÞ|ÿ $ß|ÿ > 00 E1 DE 7C FF 01 00 00 90 24 DF 7C FF 01 00 00
{69} normal block at 0x000001FF7CDEDED0, 16 bytes long.
Data: < ê# ö > 80 EA 23 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FF7CDEE2E0, 16 bytes long.
Data: <@é# ö > 40 E9 23 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FF7CDEE560, 16 bytes long.
Data: <øW ö > F8 57 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FF7CDEE330, 16 bytes long.
Data: <ØW ö > D8 57 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FF7CDEED30, 16 bytes long.
Data: <P ö > 50 04 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FF7CDEE790, 16 bytes long.
Data: <0 ö > 30 04 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FF7CDEEC90, 16 bytes long.
Data: <à ö > E0 02 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FF7CDEE9C0, 16 bytes long.
Data: < ö > 10 04 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FF7CDEE970, 16 bytes long.
Data: <p ö > 70 04 20 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FF7CDEE6F0, 16 bytes long.
Data: < À ö > 18 C0 1E 1D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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