Task 38604128
| Name | MCL1_A07_A31_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND9640_0 |
| Workunit | 31558298 |
| Created | 11 Apr 2026, 13:52:47 UTC |
| Sent | 11 Apr 2026, 13:52:52 UTC |
| Report deadline | 16 Apr 2026, 13:52:52 UTC |
| Received | 12 Apr 2026, 7:22:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650231 |
| Run time | 6 hours 33 min 1 sec |
| CPU time | 4 hours 10 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,117.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 484.78 MB |
| Peak swap size | 3.41 GB |
| Peak disk usage | 4.16 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>
13:25:21 (42736): wrapper (7.9.26016): starting
13:25:21 (42736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
13:25:44 (42736): Library/usr/bin/tar.exe exited; CPU time 0.343750
13:25:44 (42736): 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\1\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\1\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) : {3848377} normal block at 0x000001EE4BC5A8F0, 8 bytes long.
Data: < L > 00 00 0F 4C EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3847144} normal block at 0x000001EE4D9646C0, 1080 bytes long.
Data: < > AC DC 00 00 CD CD CD CD 18 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001EE4BC51DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:58:42 (23844): wrapper (7.9.26016): starting
13:58:42 (23844): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000011158956260, 8 bytes long.
Data: < X > 00 00 DD 58 11 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000011158955980, 1080 bytes long.
Data: < > 80 8C 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
15:16:21 (26608): wrapper (7.9.26016): starting
15:16:21 (26608): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001E536346810, 8 bytes long.
Data: < 7 > 00 00 D3 37 E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001E5363458F0, 1080 bytes long.
Data: < > A8 E2 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
15:56:02 (35984): wrapper (7.9.26016): starting
15:56:02 (35984): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001B228236B70, 8 bytes long.
Data: < ) > 00 00 BE 29 B2 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001B228235980, 1080 bytes long.
Data: <d > 64 E0 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:41:33 (57332): wrapper (7.9.26016): starting
18:41:33 (57332): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000025CC2606080, 8 bytes long.
Data: < \ > 00 00 A7 C2 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000025CC2605980, 1080 bytes long.
Data: <8 > 38 DA 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
18:44:55 (28568): wrapper (7.9.26016): starting
18:44:55 (28568): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000287FDC86EE0, 8 bytes long.
Data: < c > 00 00 63 FF 87 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000287FDC85980, 1080 bytes long.
Data: < & > AC 26 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
22:22:43 (58680): wrapper (7.9.26016): starting
22:22:43 (58680): 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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
02:21:16 (58680): C:/Windows/system32/cmd.exe exited; CPU time 9571.375000
02:21:16 (58680): app exit status: 0x16
02:21:16 (58680): 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: 342806228 bytes.
Dumping objects ->
{1637} normal block at 0x000001ABFCA537A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1626} normal block at 0x000001ABFCA53730, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x000001ABFCA53110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1604} normal block at 0x000001ABFCA533B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001ABFCA53650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1562} normal block at 0x000001ABFCA40B10, 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) : {1549} normal block at 0x000001ABFCA568A0, 8 bytes long.
Data: < > 00 00 A1 FC AB 01 00 00
{317} normal block at 0x000001ABFCA56940, 8 bytes long.
Data: < Y > 80 59 A5 FC AB 01 00 00
{308} normal block at 0x000001ABFCA43070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x000001ABFCA56A80, 16 bytes long.
Data: < r > C8 72 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001ABFCA56D00, 16 bytes long.
Data: < r > A0 72 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001ABFCA50D20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x000001ABFCA56C10, 16 bytes long.
Data: <xr > 78 72 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001ABFCA564E0, 16 bytes long.
Data: <Pr > 50 72 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001ABFCA56BC0, 16 bytes long.
Data: <(r > 28 72 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001ABFCA56B70, 16 bytes long.
Data: < r > 00 72 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001ABFCA53500, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x000001ABFCA56210, 16 bytes long.
Data: < > 08 FF A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001ABFCA50900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x000001ABFCA56490, 16 bytes long.
Data: < > E0 FE A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ABFCA56A30, 16 bytes long.
Data: < > B8 FE A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ABFCA56DA0, 16 bytes long.
Data: < > 90 FE A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ABFCA56440, 16 bytes long.
Data: <h > 68 FE A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ABFCA56710, 16 bytes long.
Data: <@ > 40 FE A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ABFCA56990, 16 bytes long.
Data: < > 18 FE A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ABFCA50E40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x000001ABFCA56670, 16 bytes long.
Data: < > F0 FD A3 FC AB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ABFCA3FDF0, 320 bytes long.
Data: <pf @ > 70 66 A5 FC AB 01 00 00 40 0E A5 FC AB 01 00 00
{287} normal block at 0x000001ABFCA569E0, 16 bytes long.
Data: < q > E0 71 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ABFCA56B20, 16 bytes long.
Data: < q > B8 71 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ABFCA50780, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x000001ABFCA56080, 16 bytes long.
Data: < q > 90 71 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ABFCA50BA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x000001ABFCA568F0, 16 bytes long.
Data: < p > D8 70 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ABFCA56030, 16 bytes long.
Data: < p > B0 70 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ABFCA56120, 16 bytes long.
Data: < p > 88 70 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ABFCA56850, 16 bytes long.
Data: <`p > 60 70 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ABFCA56300, 16 bytes long.
Data: <8p > 38 70 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ABFCA56F30, 16 bytes long.
Data: < p > 10 70 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ABFCA566C0, 16 bytes long.
Data: < 4 > 90 34 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ABFCA53490, 40 bytes long.
Data: < f > C0 66 A5 FC AB 01 00 00 10 0B A4 FC AB 01 00 00
{273} normal block at 0x000001ABFCA565D0, 16 bytes long.
Data: < o > F0 6F A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ABFCA56800, 16 bytes long.
Data: < o > C8 6F A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ABFCA51080, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x000001ABFCA561C0, 16 bytes long.
Data: < o > A0 6F A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ABFCA56FA0, 992 bytes long.
Data: < a > C0 61 A5 FC AB 01 00 00 80 10 A5 FC AB 01 00 00
{105} normal block at 0x000001ABFCA51320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000001ABFCA4A810, 16 bytes long.
Data: < 2 > D0 32 A5 FC AB 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001ABFCA532D0, 40 bytes long.
Data: < > 10 A8 A4 FC AB 01 00 00 20 13 A5 FC AB 01 00 00
{82} normal block at 0x000001ABFCA4A4A0, 16 bytes long.
Data: < > 80 EA 17 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001ABFCA4A720, 16 bytes long.
Data: <@ > 40 E9 17 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001ABFCA4AD60, 16 bytes long.
Data: < W > F8 57 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001ABFCA4AC20, 16 bytes long.
Data: < W > D8 57 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001ABFCA4A450, 16 bytes long.
Data: <P > 50 04 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001ABFCA4A7C0, 16 bytes long.
Data: <0 > 30 04 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001ABFCA4AA90, 16 bytes long.
Data: < > E0 02 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001ABFCA4A400, 16 bytes long.
Data: < > 10 04 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001ABFCA4AF90, 16 bytes long.
Data: <p > 70 04 14 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001ABFCA4AEF0, 16 bytes long.
Data: < > 18 C0 12 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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