Task 38644140
| Name | shp2_A22_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1086_7 |
| Workunit | 31589748 |
| Created | 8 May 2026, 5:40:40 UTC |
| Sent | 8 May 2026, 5:40:46 UTC |
| Report deadline | 13 May 2026, 5:40:46 UTC |
| Received | 8 May 2026, 7:21:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628119 |
| Run time | 7 min 4 sec |
| CPU time | 4 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,069.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 953.39 MB |
| Peak swap size | 13.10 GB |
| Peak disk usage | 2.81 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>
00:48:01 (61496): wrapper (7.9.26016): starting
00:48:01 (61496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
00:48:05 (61496): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:48:05 (61496): 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\8\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\8\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) : {3835400} normal block at 0x0000022540BAF270, 8 bytes long.
Data: < sB% > 00 00 73 42 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000022540C8E510, 1080 bytes long.
Data: < > 20 CC 00 00 CD CD CD CD 80 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022540BA6620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:52:31 (53656): wrapper (7.9.26016): starting
00:52:31 (53656): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1742} normal block at 0x000002927E227C80, 8 bytes long.
Data: < ^~ > 00 00 5E 7E 92 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002927E228700, 1080 bytes long.
Data: <P > 50 14 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
01:10:44 (62852): wrapper (7.9.26016): starting
01:10:44 (62852): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1742} normal block at 0x00000261894C7DC0, 8 bytes long.
Data: < a > 00 00 95 89 61 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000261894C8E80, 1080 bytes long.
Data: < y > B8 79 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
01:28:58 (60772): wrapper (7.9.26016): starting
01:28:58 (60772): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1742} normal block at 0x000001FCDD0D6590, 8 bytes long.
Data: < > 00 00 0A DD FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001FCDD0D76A0, 1080 bytes long.
Data: < > EC 0A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
01:44:41 (45964): wrapper (7.9.26016): starting
01:44:41 (45964): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1742} normal block at 0x0000018EF1C765E0, 8 bytes long.
Data: < > 00 00 BF F1 8E 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000018EF1C776F0, 1080 bytes long.
Data: < ] > 0C 5D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
01:59:11 (33316): wrapper (7.9.26016): starting
01:59:11 (33316): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1742} normal block at 0x000001C5EDAE78C0, 8 bytes long.
Data: < > 00 00 A8 ED C5 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001C5EDAE8700, 1080 bytes long.
Data: < > D0 DF 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
02:15:03 (59416): wrapper (7.9.26016): starting
02:15:03 (59416): 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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
02:20:18 (59416): C:/Windows/system32/cmd.exe exited; CPU time 298.625000
02:20:18 (59416): app exit status: 0x16
02:20:18 (59416): 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: 8319732 bytes.
Dumping objects ->
{1830} normal block at 0x0000021CD8886840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1819} normal block at 0x0000021CD8886A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1808} normal block at 0x0000021CD8886BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1797} normal block at 0x0000021CD8886B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1786} normal block at 0x0000021CD8886D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1755} normal block at 0x0000021CD88726D0, 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) : {1742} normal block at 0x0000021CD8887F30, 8 bytes long.
Data: < > 00 00 7F D8 1C 02 00 00
{309} normal block at 0x0000021CD88874E0, 8 bytes long.
Data: <p > 70 85 88 D8 1C 02 00 00
{300} normal block at 0x0000021CD886ECF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000021CD88870D0, 16 bytes long.
Data: <x > 78 84 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021CD8887490, 16 bytes long.
Data: <P > 50 84 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021CD887EFB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000021CD8887170, 16 bytes long.
Data: <( > 28 84 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021CD8887C10, 16 bytes long.
Data: < > 00 84 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021CD8887E90, 16 bytes long.
Data: < > D8 83 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021CD88871C0, 16 bytes long.
Data: < > B0 83 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021CD8886C30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000021CD8887080, 16 bytes long.
Data: <h& > 68 26 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021CD887EE90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000021CD8887D50, 16 bytes long.
Data: <@& > 40 26 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021CD8887350, 16 bytes long.
Data: < & > 18 26 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021CD8887E40, 16 bytes long.
Data: < % > F0 25 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021CD8887BC0, 16 bytes long.
Data: < % > C8 25 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021CD8887300, 16 bytes long.
Data: < % > A0 25 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021CD8887B70, 16 bytes long.
Data: <x% > 78 25 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CD887FD90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000021CD8887030, 16 bytes long.
Data: <P% > 50 25 87 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021CD8872550, 320 bytes long.
Data: <0p > 30 70 88 D8 1C 02 00 00 90 FD 87 D8 1C 02 00 00
{279} normal block at 0x0000021CD8887AD0, 16 bytes long.
Data: < > 90 83 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CD88872B0, 16 bytes long.
Data: <h > 68 83 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021CD887F310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000021CD88876C0, 16 bytes long.
Data: <@ > 40 83 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021CD887F5B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000021CD8887DA0, 16 bytes long.
Data: < > 88 82 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021CD8887EE0, 16 bytes long.
Data: <` > 60 82 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021CD8887A30, 16 bytes long.
Data: <8 > 38 82 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021CD8887440, 16 bytes long.
Data: < > 10 82 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021CD8887670, 16 bytes long.
Data: < > E8 81 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021CD8887620, 16 bytes long.
Data: < > C0 81 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021CD8887CB0, 16 bytes long.
Data: < i > 20 69 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021CD8886920, 40 bytes long.
Data: < | & > B0 7C 88 D8 1C 02 00 00 D0 26 87 D8 1C 02 00 00
{265} normal block at 0x0000021CD8887B20, 16 bytes long.
Data: < > A0 81 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021CD8887A80, 16 bytes long.
Data: <x > 78 81 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021CD887F2B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000021CD8887DF0, 16 bytes long.
Data: <P > 50 81 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021CD8888150, 992 bytes long.
Data: < } > F0 7D 88 D8 1C 02 00 00 B0 F2 87 D8 1C 02 00 00
{97} normal block at 0x0000021CD887F190, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000021CD887DF10, 16 bytes long.
Data: < m > F0 6D 88 D8 1C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000021CD8886DF0, 40 bytes long.
Data: < > 10 DF 87 D8 1C 02 00 00 90 F1 87 D8 1C 02 00 00
{74} normal block at 0x0000021CD887D830, 16 bytes long.
Data: < v > 80 EA 76 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021CD887DEC0, 16 bytes long.
Data: <@ v > 40 E9 76 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021CD887DDD0, 16 bytes long.
Data: < Ws > F8 57 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021CD887D5B0, 16 bytes long.
Data: < Ws > D8 57 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021CD887D420, 16 bytes long.
Data: <P s > 50 04 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021CD887DFB0, 16 bytes long.
Data: <0 s > 30 04 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021CD887D7E0, 16 bytes long.
Data: < s > E0 02 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021CD887D6F0, 16 bytes long.
Data: < s > 10 04 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021CD887D790, 16 bytes long.
Data: <p s > 70 04 73 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021CD887D330, 16 bytes long.
Data: < q > 18 C0 71 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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