Task 38645087
| Name | shp2_A17_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND8016_8 |
| Workunit | 31590122 |
| Created | 12 May 2026, 12:38:52 UTC |
| Sent | 12 May 2026, 12:38:56 UTC |
| Report deadline | 17 May 2026, 12:38:56 UTC |
| Received | 12 May 2026, 19:06:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603318 |
| Run time | 5 hours 49 min 36 sec |
| CPU time | 5 hours 49 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,735.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 886.53 MB |
| Peak swap size | 13.25 GB |
| Peak disk usage | 3.20 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>
08:51:15 (40684): wrapper (7.9.26016): starting
08:51:15 (40684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
08:51:17 (40684): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:17 (40684): 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\24\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\24\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) : {3836246} normal block at 0x0000012A26AAABF0, 8 bytes long.
Data: < &* > 00 00 A5 26 2A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3835061} normal block at 0x0000012A287841B0, 1080 bytes long.
Data: < > F0 8A 00 00 CD CD CD CD B0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012A26AB1640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:55:22 (31596): wrapper (7.9.26016): starting
08:55:22 (31596): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1489} normal block at 0x000001858C647C00, 8 bytes long.
Data: < ^ > 00 00 5E 8C 85 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001858C648090, 1080 bytes long.
Data: < H > B4 88 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
09:17:58 (12368): wrapper (7.9.26016): starting
09:17:58 (12368): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1489} normal block at 0x000002D5A2987820, 8 bytes long.
Data: < > 00 00 E8 A2 D5 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002D5A2987F80, 1080 bytes long.
Data: < P > 0C 8D 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
09:23:08 (47660): wrapper (7.9.26016): starting
09:23:08 (47660): 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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
15:05:05 (47660): C:/Windows/system32/cmd.exe exited; CPU time 20975.640625
15:05:05 (47660): app exit status: 0x16
15:05:05 (47660): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 384098548 bytes.
Dumping objects ->
{1578} normal block at 0x0000014D260F4770, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x0000014D260F4930, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x0000014D260F48C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1545} normal block at 0x0000014D260F4CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000014D260F4A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1503} normal block at 0x0000014D260DD330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x0000014D260DD290, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1489} normal block at 0x0000014D260F5C20, 8 bytes long.
Data: < &M > 00 00 07 26 4D 01 00 00
{885} normal block at 0x0000014D260DB530, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x0000014D260F5360, 8 bytes long.
Data: < h &M > A0 68 0F 26 4D 01 00 00
{296} normal block at 0x0000014D260E6460, 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 0x0000014D260F5A40, 16 bytes long.
Data: < g &M > A8 67 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000014D260F5B80, 16 bytes long.
Data: < g &M > 80 67 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000014D260F03D0, 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 0x0000014D260F5AE0, 16 bytes long.
Data: <Xg &M > 58 67 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000014D260F5F40, 16 bytes long.
Data: <0g &M > 30 67 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000014D260F5770, 16 bytes long.
Data: < g &M > 08 67 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000014D260F5720, 16 bytes long.
Data: < f &M > E0 66 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000014D260F4C40, 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 0x0000014D260F5540, 16 bytes long.
Data: < &M > C8 B4 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000014D260F0310, 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 0x0000014D260F54F0, 16 bytes long.
Data: < &M > A0 B4 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000014D260F5810, 16 bytes long.
Data: <x &M > 78 B4 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000014D260F5680, 16 bytes long.
Data: <P &M > 50 B4 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000014D260F5E50, 16 bytes long.
Data: <( &M > 28 B4 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000014D260F5FE0, 16 bytes long.
Data: < &M > 00 B4 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000014D260F5400, 16 bytes long.
Data: < &M > D8 B3 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000014D260EFB30, 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 0x0000014D260F5950, 16 bytes long.
Data: < &M > B0 B3 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000014D260DB3B0, 320 bytes long.
Data: <PY &M 0 &M > 50 59 0F 26 4D 01 00 00 30 FB 0E 26 4D 01 00 00
{275} normal block at 0x0000014D260F5310, 16 bytes long.
Data: < f &M > C0 66 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000014D260F5EA0, 16 bytes long.
Data: < f &M > 98 66 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000014D260F0550, 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 0x0000014D260F6260, 16 bytes long.
Data: <pf &M > 70 66 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000014D260EFA70, 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 0x0000014D260F5C70, 16 bytes long.
Data: < e &M > B8 65 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000014D260F59F0, 16 bytes long.
Data: < e &M > 90 65 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000014D260F6210, 16 bytes long.
Data: <he &M > 68 65 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000014D260F5EF0, 16 bytes long.
Data: <@e &M > 40 65 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000014D260F54A0, 16 bytes long.
Data: < e &M > 18 65 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000014D260F5A90, 16 bytes long.
Data: < d &M > F0 64 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000014D260F60D0, 16 bytes long.
Data: <PH &M > 50 48 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000014D260F4850, 40 bytes long.
Data: < ` &M 0 &M > D0 60 0F 26 4D 01 00 00 30 D3 0D 26 4D 01 00 00
{261} normal block at 0x0000014D260F5450, 16 bytes long.
Data: < d &M > D0 64 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000014D260F6170, 16 bytes long.
Data: < d &M > A8 64 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000014D260F0070, 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 0x0000014D260F5860, 16 bytes long.
Data: < d &M > 80 64 0F 26 4D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000014D260F6480, 992 bytes long.
Data: <`X &M p &M > 60 58 0F 26 4D 01 00 00 70 00 0F 26 4D 01 00 00
{93} normal block at 0x0000014D260EFBF0, 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 0x0000014D260EAF20, 16 bytes long.
Data: < &M > A0 EE 0D 26 4D 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000014D260DEEA0, 40 bytes long.
Data: < &M &M > 20 AF 0E 26 4D 01 00 00 F0 FB 0E 26 4D 01 00 00
{70} normal block at 0x0000014D260EA890, 16 bytes long.
Data: < 3 > 80 EA AA 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000014D260EACA0, 16 bytes long.
Data: <@ 3 > 40 E9 AA 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000014D260EAC50, 16 bytes long.
Data: < W 3 > F8 57 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000014D260EA700, 16 bytes long.
Data: < W 3 > D8 57 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000014D260EAD40, 16 bytes long.
Data: <P 3 > 50 04 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000014D260EA840, 16 bytes long.
Data: <0 3 > 30 04 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000014D260EB1F0, 16 bytes long.
Data: < 3 > E0 02 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000014D260EABB0, 16 bytes long.
Data: < 3 > 10 04 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000014D260EAC00, 16 bytes long.
Data: <p 3 > 70 04 A7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000014D260EA7F0, 16 bytes long.
Data: < 3 > 18 C0 A5 33 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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