Task 38616141
| Name | CDK2_A12_A10_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND5207_1 |
| Workunit | 31568047 |
| Created | 17 Apr 2026, 18:37:27 UTC |
| Sent | 17 Apr 2026, 18:37:42 UTC |
| Report deadline | 22 Apr 2026, 18:37:42 UTC |
| Received | 18 Apr 2026, 0:02:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647805 |
| Run time | 4 min 19 sec |
| CPU time | 2 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,072.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.36 MB |
| Peak swap size | 4.00 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>7.14.3</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
04:05:18 (27188): wrapper (7.9.26016): starting
04:05:18 (27188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
04:05:20 (27188): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:05:20 (27188): 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) : {3835250} normal block at 0x0000025CAFEEE580, 8 bytes long.
Data: < 2 \ > 00 00 32 B0 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834052} normal block at 0x0000025CB1EC7630, 1080 bytes long.
Data: < f P > EC 66 00 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025CAFEE6770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:41:05 (26876): wrapper (7.9.26016): starting
06:41:05 (26876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849933} normal block at 0x000001F81354C9B0, 8 bytes long.
Data: < > 00 00 F9 14 F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848735} normal block at 0x000001F81353CBF0, 1080 bytes long.
Data: < > F8 20 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F813540180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:14:47 (3696): wrapper (7.9.26016): starting
07:14:47 (3696): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849933} normal block at 0x00000259355BD430, 8 bytes long.
Data: < 5Y > 00 00 94 35 59 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848735} normal block at 0x00000259355ACBF0, 1080 bytes long.
Data: <D6 P > 44 36 00 00 CD CD CD CD 50 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000259355B07D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:54:57 (8976): wrapper (7.9.26016): starting
08:54:57 (8976): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
08:57:16 (8976): C:/Windows/system32/cmd.exe exited; CPU time 129.656250
08:57:16 (8976): app exit status: 0x16
08:57:16 (8976): 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: 2736114 bytes.
Dumping objects ->
{3850021} normal block at 0x000002315C2E0C30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850010} normal block at 0x000002315C2E0DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849999} normal block at 0x000002315C2E14F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849988} normal block at 0x000002315C2E0D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849977} normal block at 0x000002315C2E0FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849946} normal block at 0x000002315C3D8E90, 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) : {3849933} normal block at 0x000002315A33CD10, 8 bytes long.
Data: < 1Z1 > 00 00 31 5A 31 02 00 00
{3848736} normal block at 0x000002315A33CEF0, 8 bytes long.
Data: < G4Z1 > 90 47 34 5A 31 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002315A330900, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002315A331B50, 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 0x000002315A345210, 16 bytes long.
Data: < c4Z1 > F8 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002315A344EA0, 16 bytes long.
Data: <Ðc4Z1 > D0 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002315A33EEC0, 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 0x000002315A344DB0, 16 bytes long.
Data: <¨c4Z1 > A8 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002315A344D60, 16 bytes long.
Data: < c4Z1 > 80 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002315A345990, 16 bytes long.
Data: <Xc4Z1 > 58 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002315A345850, 16 bytes long.
Data: <0c4Z1 > 30 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002315A340FF0, 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 0x000002315A345C60, 16 bytes long.
Data: < 2Z1 > 88 FC 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002315A33EE60, 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 0x000002315A3452B0, 16 bytes long.
Data: <` 2Z1 > 60 FC 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002315A345940, 16 bytes long.
Data: <8 2Z1 > 38 FC 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002315A3458A0, 16 bytes long.
Data: < 2Z1 > 10 FC 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002315A345490, 16 bytes long.
Data: < 2Z1 > E8 FB 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002315A3457B0, 16 bytes long.
Data: <À 2Z1 > C0 FB 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002315A344D10, 16 bytes long.
Data: < 2Z1 > 98 FB 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002315A33F580, 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 0x000002315A345350, 16 bytes long.
Data: <p 2Z1 > 70 FB 32 5A 31 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002315A32FB70, 320 bytes long.
Data: <PS4Z1 3Z1 > 50 53 34 5A 31 02 00 00 80 F5 33 5A 31 02 00 00
{275} normal block at 0x000002315A345260, 16 bytes long.
Data: < c4Z1 > 10 63 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002315A345800, 16 bytes long.
Data: < b4Z1 > E8 62 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002315A33F2E0, 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 0x000002315A345120, 16 bytes long.
Data: <Àb4Z1 > C0 62 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002315A33F3A0, 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 0x000002315A345AD0, 16 bytes long.
Data: < b4Z1 > 08 62 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002315A345080, 16 bytes long.
Data: < a4Z1 > E0 61 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002315A345760, 16 bytes long.
Data: <¸a4Z1 > B8 61 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002315A345C10, 16 bytes long.
Data: < a4Z1 > 90 61 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002315A345BC0, 16 bytes long.
Data: <ha4Z1 > 68 61 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002315A345B70, 16 bytes long.
Data: <@a4Z1 > 40 61 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002315A345440, 16 bytes long.
Data: <` 4Z1 > 60 10 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002315A341060, 40 bytes long.
Data: <@T4Z1 =\1 > 40 54 34 5A 31 02 00 00 90 8E 3D 5C 31 02 00 00
{261} normal block at 0x000002315A345620, 16 bytes long.
Data: < a4Z1 > 20 61 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002315A3458F0, 16 bytes long.
Data: < `4Z1 > F8 60 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002315A33EF80, 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 0x000002315A3450D0, 16 bytes long.
Data: <Ð`4Z1 > D0 60 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002315A3460D0, 992 bytes long.
Data: <ÐP4Z1 3Z1 > D0 50 34 5A 31 02 00 00 80 EF 33 5A 31 02 00 00
{93} normal block at 0x000002315A33F460, 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 0x000002315A33CEA0, 16 bytes long.
Data: < 4Z1 > 80 0F 34 5A 31 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002315A340F80, 40 bytes long.
Data: < Î3Z1 ` 3Z1 > A0 CE 33 5A 31 02 00 00 60 F4 33 5A 31 02 00 00
{68} normal block at 0x000002315A33D440, 16 bytes long.
Data: < ß > 80 EA 1B DF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002315A33D620, 16 bytes long.
Data: <@ ß > 40 E9 1B DF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002315A33D2B0, 16 bytes long.
Data: < W ß > F8 57 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002315A33D0D0, 16 bytes long.
Data: <ØW ß > D8 57 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002315A33CFE0, 16 bytes long.
Data: <P ß > 50 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002315A33CE50, 16 bytes long.
Data: <0 ß > 30 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002315A33CCC0, 16 bytes long.
Data: < ß > E0 02 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002315A33CE00, 16 bytes long.
Data: < ß > 10 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002315A33C950, 16 bytes long.
Data: <p ß > 70 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002315A33D3F0, 16 bytes long.
Data: < À ß > 18 C0 16 DF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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