Task 38643977
| Name | shp2_A01_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6696_5 |
| Workunit | 31589594 |
| Created | 8 May 2026, 0:21:12 UTC |
| Sent | 8 May 2026, 0:21:19 UTC |
| Report deadline | 13 May 2026, 0:21:19 UTC |
| Received | 8 May 2026, 11:20:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 625441 |
| Run time | 1 min 46 sec |
| CPU time | 1 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.29 MB |
| Peak swap size | 5.30 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:23:17 (16608): wrapper (7.9.26016): starting
19:23:17 (16608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
19:23:25 (16608): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:23:25 (16608): 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\15\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\15\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) : {3835159} normal block at 0x000001ED1F38E130, 8 bytes long.
Data: < > 00 00 83 1F ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001ED1F36D8B0, 1080 bytes long.
Data: <0 > 30 0E 00 00 CD CD CD CD B0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001ED1F38F990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:01:52 (28068): wrapper (7.9.26016): starting
21:01:52 (28068): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x0000020736AAF030, 8 bytes long.
Data: < 6 > 00 00 87 36 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000020736AB0230, 1080 bytes long.
Data: < m > D8 6D 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00
Object dump complete.
21:05:28 (7176): wrapper (7.9.26016): starting
21:05:28 (7176): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x0000022569E7E610, 8 bytes long.
Data: < i% > 00 00 D4 69 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000022569E80170, 1080 bytes long.
Data: <,V ( > 2C 56 00 00 CD CD CD CD 28 02 00 00 00 00 00 00
Object dump complete.
21:42:30 (28196): wrapper (7.9.26016): starting
21:42:30 (28196): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x0000025C2863DDA0, 8 bytes long.
Data: < Z(\ > 00 00 5A 28 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000025C2863FE00, 1080 bytes long.
Data: < 7 4 > 8C 37 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
Object dump complete.
21:55:53 (15160): wrapper (7.9.26016): starting
21:55:53 (15160): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x00000216977FE520, 8 bytes long.
Data: < k > 00 00 6B 97 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000021697800100, 1080 bytes long.
Data: <(` $ > 28 60 00 00 CD CD CD CD 24 02 00 00 00 00 00 00
Object dump complete.
06:16:54 (15516): wrapper (7.9.26016): starting
06:16:54 (15516): 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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
06:18:38 (15516): C:/Windows/system32/cmd.exe exited; CPU time 96.531250
06:18:38 (15516): app exit status: 0x16
06:18:38 (15516): 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: 1782927 bytes.
Dumping objects ->
{1595} normal block at 0x000001A8B65A60E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000001A8B65A65B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1573} normal block at 0x000001A8B65A6700, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1562} normal block at 0x000001A8B65A6310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x000001A8B65A6070, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1520} normal block at 0x000001A8B65A75F0, 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) : {1507} normal block at 0x000001A8B65AEBB0, 8 bytes long.
Data: < L > 00 00 4C B6 A8 01 00 00
{303} normal block at 0x000001A8B65AEFC0, 8 bytes long.
Data: <p [ > 70 00 5B B6 A8 01 00 00
{294} normal block at 0x000001A8B65928C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001A8B65AE520, 16 bytes long.
Data: < Z > D8 F7 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A8B65AE4D0, 16 bytes long.
Data: < Z > B0 F7 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A8B65A1F60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001A8B65AE390, 16 bytes long.
Data: < Z > 88 F7 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A8B65AE340, 16 bytes long.
Data: <` Z > 60 F7 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A8B65AE750, 16 bytes long.
Data: <8 Z > 38 F7 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A8B65AE2F0, 16 bytes long.
Data: < Z > 10 F7 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A8B65A6000, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001A8B65AE840, 16 bytes long.
Data: < Z > 08 8B 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A8B65A1F00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001A8B65AEB60, 16 bytes long.
Data: < Z > E0 8A 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A8B65AE2A0, 16 bytes long.
Data: < Z > B8 8A 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A8B65AE200, 16 bytes long.
Data: < Z > 90 8A 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A8B65AE110, 16 bytes long.
Data: <h Z > 68 8A 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A8B65AEE80, 16 bytes long.
Data: <@ Z > 40 8A 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A8B65AF060, 16 bytes long.
Data: < Z > 18 8A 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A8B65A2080, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001A8B65AECA0, 16 bytes long.
Data: < Z > F0 89 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A8B65A89F0, 320 bytes long.
Data: < Z Z > A0 EC 5A B6 A8 01 00 00 80 20 5A B6 A8 01 00 00
{273} normal block at 0x000001A8B65AE6B0, 16 bytes long.
Data: < Z > F0 F6 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A8B65AF010, 16 bytes long.
Data: < Z > C8 F6 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A8B65A20E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001A8B65AEF70, 16 bytes long.
Data: < Z > A0 F6 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A8B65A1D20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001A8B65AEF20, 16 bytes long.
Data: < Z > E8 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A8B65AEB10, 16 bytes long.
Data: < Z > C0 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A8B65AE700, 16 bytes long.
Data: < Z > 98 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A8B65AEA70, 16 bytes long.
Data: <p Z > 70 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A8B65AEC00, 16 bytes long.
Data: <H Z > 48 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A8B65AE7F0, 16 bytes long.
Data: < Z > 20 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A8B65AE480, 16 bytes long.
Data: <0bZ > 30 62 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A8B65A6230, 40 bytes long.
Data: < Z uZ > 80 E4 5A B6 A8 01 00 00 F0 75 5A B6 A8 01 00 00
{259} normal block at 0x000001A8B65AEED0, 16 bytes long.
Data: < Z > 00 F5 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A8B65AE1B0, 16 bytes long.
Data: < Z > D8 F4 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A8B65A1CC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001A8B65AE660, 16 bytes long.
Data: < Z > B0 F4 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A8B65AF4B0, 992 bytes long.
Data: <` Z Z > 60 E6 5A B6 A8 01 00 00 C0 1C 5A B6 A8 01 00 00
{91} normal block at 0x000001A8B65A17E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001A8B659DB80, 16 bytes long.
Data: < fZ > 90 66 5A B6 A8 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001A8B65A6690, 40 bytes long.
Data: < Y Z > 80 DB 59 B6 A8 01 00 00 E0 17 5A B6 A8 01 00 00
{68} normal block at 0x000001A8B659D360, 16 bytes long.
Data: < S7 > 80 EA 53 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A8B659D810, 16 bytes long.
Data: <@ S7 > 40 E9 53 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A8B659D770, 16 bytes long.
Data: < WP7 > F8 57 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A8B659DA40, 16 bytes long.
Data: < WP7 > D8 57 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A8B659D9A0, 16 bytes long.
Data: <P P7 > 50 04 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A8B659DD60, 16 bytes long.
Data: <0 P7 > 30 04 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A8B659D3B0, 16 bytes long.
Data: < P7 > E0 02 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A8B659D5E0, 16 bytes long.
Data: < P7 > 10 04 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A8B659D2C0, 16 bytes long.
Data: <p P7 > 70 04 50 37 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A8B659E1C0, 16 bytes long.
Data: < N7 > 18 C0 4E 37 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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