Task 38644085
| Name | shp2_A01_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2167_3 |
| Workunit | 31589595 |
| Created | 8 May 2026, 3:26:29 UTC |
| Sent | 8 May 2026, 3:26:38 UTC |
| Report deadline | 13 May 2026, 3:26:38 UTC |
| Received | 8 May 2026, 16:32:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613825 |
| Run time | 7 min 26 sec |
| CPU time | 5 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,318.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 840.16 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 4.22 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>
05:35:33 (16588): wrapper (7.9.26016): starting
05:35:33 (16588): 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
05:35:35 (16588): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:35 (16588): 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) : {3835191} normal block at 0x000001D66CE9D870, 8 bytes long.
Data: < n > 00 00 BC 6E D6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001D66EB073C0, 1080 bytes long.
Data: <x> > 78 3E 00 00 CD CD CD CD A4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D66CE96A90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:21:55 (1616): wrapper (7.9.26016): starting
17:21:55 (1616): 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) : {3849875} normal block at 0x000002DE0017B570, 8 bytes long.
Data: < > 00 00 BF 01 DE 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x000002DE01DA4350, 1080 bytes long.
Data: < . t > E0 2E 00 00 CD CD CD CD 74 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002DE0016FE00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:19:02 (3244): wrapper (7.9.26016): starting
18:19:02 (3244): 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) : {3849874} normal block at 0x000002A79466AEC0, 8 bytes long.
Data: < - > 00 00 2D 96 A7 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x000002A79465C580, 1080 bytes long.
Data: < ( > DC 1E 00 00 CD CD CD CD 28 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A79465F910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:24:39 (1492): wrapper (7.9.26016): starting
18:24:39 (1492): 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
18:30:52 (1492): C:/Windows/system32/cmd.exe exited; CPU time 340.109375
18:30:52 (1492): app exit status: 0x16
18:30:52 (1492): 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: 6001912 bytes.
Dumping objects ->
{3849962} normal block at 0x0000018FA08A0F40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849951} normal block at 0x0000018FA08A0ED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849940} normal block at 0x0000018FA08A1250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849929} normal block at 0x0000018FA08A0E60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849918} normal block at 0x0000018FA08A0B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849887} normal block at 0x0000018FA094C090, 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) : {3849874} normal block at 0x0000018F9ED1ABA0, 8 bytes long.
Data: < y  > 00 00 79 A0 8F 01 00 00
{3848638} normal block at 0x0000018F9ED1AB50, 8 bytes long.
Data: < ÅО > 80 C5 D0 9E 8F 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018F9ED0F550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018F9ED0C210, 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 0x0000018F9ED239B0, 16 bytes long.
Data: <8BÒž > 38 42 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018F9ED22DD0, 16 bytes long.
Data: < BÒž > 10 42 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018F9ED1CB10, 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 0x0000018F9ED22D80, 16 bytes long.
Data: <èAÒž > E8 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018F9ED232D0, 16 bytes long.
Data: <ÀAÒž > C0 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018F9ED22CE0, 16 bytes long.
Data: < AÒž > 98 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018F9ED23910, 16 bytes long.
Data: <pAÒž > 70 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018F9ED1E860, 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 0x0000018F9ED22C90, 16 bytes long.
Data: <¸èО > B8 E8 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018F9ED1D5F0, 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 0x0000018F9ED23460, 16 bytes long.
Data: < èО > 90 E8 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018F9ED238C0, 16 bytes long.
Data: <hèО > 68 E8 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018F9ED23000, 16 bytes long.
Data: <@èО > 40 E8 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018F9ED23870, 16 bytes long.
Data: < èО > 18 E8 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018F9ED23280, 16 bytes long.
Data: <ðçО > F0 E7 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018F9ED22FB0, 16 bytes long.
Data: <ÈçО > C8 E7 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018F9ED1D530, 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 0x0000018F9ED237D0, 16 bytes long.
Data: < çО > A0 E7 D0 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018F9ED0E7A0, 320 bytes long.
Data: <Ð7Òž 0ÕÑž > D0 37 D2 9E 8F 01 00 00 30 D5 D1 9E 8F 01 00 00
{273} normal block at 0x0000018F9ED235A0, 16 bytes long.
Data: <PAÒž > 50 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018F9ED23820, 16 bytes long.
Data: <(AÒž > 28 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018F9ED1D050, 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 0x0000018F9ED236E0, 16 bytes long.
Data: < AÒž > 00 41 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018F9ED1D650, 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 0x0000018F9ED22C40, 16 bytes long.
Data: <H@Òž > 48 40 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018F9ED22BA0, 16 bytes long.
Data: < @Òž > 20 40 D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018F9ED22D30, 16 bytes long.
Data: <ø?Òž > F8 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018F9ED22F60, 16 bytes long.
Data: <Ð?Òž > D0 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018F9ED23640, 16 bytes long.
Data: <¨?Òž > A8 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018F9ED23AA0, 16 bytes long.
Data: < ?Òž > 80 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018F9ED23410, 16 bytes long.
Data: < æÑž > A0 E6 D1 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018F9ED1E6A0, 40 bytes long.
Data: < 4Òž À”  > 10 34 D2 9E 8F 01 00 00 90 C0 94 A0 8F 01 00 00
{259} normal block at 0x0000018F9ED23050, 16 bytes long.
Data: <`?Òž > 60 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018F9ED22BF0, 16 bytes long.
Data: <8?Òž > 38 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018F9ED1D3B0, 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 0x0000018F9ED23730, 16 bytes long.
Data: < ?Òž > 10 3F D2 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018F9ED23F10, 992 bytes long.
Data: <07Òž °ÓÑž > 30 37 D2 9E 8F 01 00 00 B0 D3 D1 9E 8F 01 00 00
{91} normal block at 0x0000018F9ED1D470, 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 0x0000018F9ED1B4B0, 16 bytes long.
Data: < çÑž > 80 E7 D1 9E 8F 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000018F9ED1E780, 40 bytes long.
Data: <°´Ñž pÔÑž > B0 B4 D1 9E 8F 01 00 00 70 D4 D1 9E 8F 01 00 00
{68} normal block at 0x0000018F9ED1B050, 16 bytes long.
Data: < ê>Ÿö > 80 EA 3E 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018F9ED1B870, 16 bytes long.
Data: <@é>Ÿö > 40 E9 3E 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018F9ED1B820, 16 bytes long.
Data: <øW;Ÿö > F8 57 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018F9ED1BA50, 16 bytes long.
Data: <ØW;Ÿö > D8 57 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018F9ED1AF60, 16 bytes long.
Data: <P ;Ÿö > 50 04 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018F9ED1BA00, 16 bytes long.
Data: <0 ;Ÿö > 30 04 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018F9ED1B910, 16 bytes long.
Data: <à ;Ÿö > E0 02 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018F9ED1B8C0, 16 bytes long.
Data: < ;Ÿö > 10 04 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018F9ED1B280, 16 bytes long.
Data: <p ;Ÿö > 70 04 3B 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018F9ED1B9B0, 16 bytes long.
Data: < À9Ÿö > 18 C0 39 9F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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