Task 38644497
| Name | shp2_A26_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3792_4 |
| Workunit | 31589772 |
| Created | 8 May 2026, 19:15:51 UTC |
| Sent | 8 May 2026, 19:15:53 UTC |
| Report deadline | 13 May 2026, 19:15:53 UTC |
| Received | 8 May 2026, 21:26:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 561610 |
| Run time | 11 min 3 sec |
| CPU time | 11 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,161.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,008.20 MB |
| Peak swap size | 5.58 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:17:05 (87532): wrapper (7.9.26016): starting
15:17:05 (87532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
15:17:14 (87532): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:17:14 (87532): 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\2\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\2\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) : {3835118} normal block at 0x00000120E9A8DD80, 8 bytes long.
Data: < > 00 00 EC E9 20 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000120E9A7D970, 1080 bytes long.
Data: < [ > 08 5B 01 00 CD CD CD CD CC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000120E9A81620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:41:43 (83440): wrapper (7.9.26016): starting
15:41:43 (83440): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x000002AFC5E35DC0, 8 bytes long.
Data: < 3 > 00 00 33 C6 AF 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002AFC5E36E80, 1080 bytes long.
Data: < > 98 18 01 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
16:57:48 (81400): wrapper (7.9.26016): starting
16:57:48 (81400): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x00000146A4D26670, 8 bytes long.
Data: < ) F > 00 00 29 A5 46 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000146A4D26C90, 1080 bytes long.
Data: < > E4 18 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:13:24 (57780): wrapper (7.9.26016): starting
17:13:24 (57780): 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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
17:24:26 (57780): C:/Windows/system32/cmd.exe exited; CPU time 662.656250
17:24:26 (57780): app exit status: 0x16
17:24:26 (57780): 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: 12308106 bytes.
Dumping objects ->
{1552} normal block at 0x000001E909DD4FA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x000001E909DD52B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001E909DD50F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1519} normal block at 0x000001E909DD5240, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1508} normal block at 0x000001E909DD4D70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1477} normal block at 0x000001E909DBF520, 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) : {1464} normal block at 0x000001E909DD66B0, 8 bytes long.
Data: < * > 00 00 2A 0A E9 01 00 00
{305} normal block at 0x000001E909DD61B0, 8 bytes long.
Data: < l > 80 6C DD 09 E9 01 00 00
{296} normal block at 0x000001E909DC2910, 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 0x000001E909DD6390, 16 bytes long.
Data: < k > 88 6B DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E909DD5F80, 16 bytes long.
Data: <`k > 60 6B DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E909DD1610, 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 0x000001E909DD5AD0, 16 bytes long.
Data: <8k > 38 6B DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E909DD5F30, 16 bytes long.
Data: < k > 10 6B DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E909DD5E40, 16 bytes long.
Data: < j > E8 6A DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E909DD5BC0, 16 bytes long.
Data: < j > C0 6A DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E909DD4C90, 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 0x000001E909DD5D50, 16 bytes long.
Data: < + > D8 2B DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E909DD1C70, 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 0x000001E909DD6340, 16 bytes long.
Data: < + > B0 2B DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E909DD5EE0, 16 bytes long.
Data: < + > 88 2B DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E909DD6070, 16 bytes long.
Data: <`+ > 60 2B DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E909DD5CB0, 16 bytes long.
Data: <8+ > 38 2B DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E909DD5E90, 16 bytes long.
Data: < + > 10 2B DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E909DD62A0, 16 bytes long.
Data: < * > E8 2A DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E909DD1130, 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 0x000001E909DD67F0, 16 bytes long.
Data: < * > C0 2A DC 09 E9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E909DC2AC0, 320 bytes long.
Data: < g 0 > F0 67 DD 09 E9 01 00 00 30 11 DD 09 E9 01 00 00
{275} normal block at 0x000001E909DD62F0, 16 bytes long.
Data: < j > A0 6A DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E909DD6160, 16 bytes long.
Data: <xj > 78 6A DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E909DD1370, 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 0x000001E909DD6750, 16 bytes long.
Data: <Pj > 50 6A DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E909DD15B0, 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 0x000001E909DD59E0, 16 bytes long.
Data: < i > 98 69 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E909DD5940, 16 bytes long.
Data: <pi > 70 69 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E909DD6110, 16 bytes long.
Data: <Hi > 48 69 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E909DD5D00, 16 bytes long.
Data: < i > 20 69 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E909DD5DF0, 16 bytes long.
Data: < h > F8 68 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E909DD6480, 16 bytes long.
Data: < h > D0 68 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E909DD5A80, 16 bytes long.
Data: < P > 10 50 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E909DD5010, 40 bytes long.
Data: < Z > 80 5A DD 09 E9 01 00 00 20 F5 DB 09 E9 01 00 00
{261} normal block at 0x000001E909DD6250, 16 bytes long.
Data: < h > B0 68 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E909DD5DA0, 16 bytes long.
Data: < h > 88 68 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E909DD1AF0, 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 0x000001E909DD6700, 16 bytes long.
Data: <`h > 60 68 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E909DD6860, 992 bytes long.
Data: < g > 00 67 DD 09 E9 01 00 00 F0 1A DD 09 E9 01 00 00
{93} normal block at 0x000001E909DD1250, 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 0x000001E909DCDED0, 16 bytes long.
Data: <`Q > 60 51 DD 09 E9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E909DD5160, 40 bytes long.
Data: < P > D0 DE DC 09 E9 01 00 00 50 12 DD 09 E9 01 00 00
{70} normal block at 0x000001E909DCD7A0, 16 bytes long.
Data: < > 80 EA 0B B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E909DCD890, 16 bytes long.
Data: <@ > 40 E9 0B B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E909DCD660, 16 bytes long.
Data: < W > F8 57 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E909DCD3E0, 16 bytes long.
Data: < W > D8 57 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E909DCD7F0, 16 bytes long.
Data: <P > 50 04 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E909DCDB60, 16 bytes long.
Data: <0 > 30 04 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E909DCD980, 16 bytes long.
Data: < > E0 02 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E909DCD930, 16 bytes long.
Data: < > 10 04 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E909DCDE80, 16 bytes long.
Data: <p > 70 04 08 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E909DCD2A0, 16 bytes long.
Data: < > 18 C0 06 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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