Task 38609868
| Name | TYK2_A10_A04_r0_4-QUICO_ATM_OpenFF_TYK2-1-6-RND0689_0 |
| Workunit | 31562859 |
| Created | 15 Apr 2026, 3:41:27 UTC |
| Sent | 15 Apr 2026, 3:41:30 UTC |
| Report deadline | 20 Apr 2026, 3:41:30 UTC |
| Received | 17 Apr 2026, 13:38:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 635638 |
| Run time | 4 hours 41 min 41 sec |
| CPU time | 4 hours 12 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 796.79 MB |
| Peak swap size | 10.22 GB |
| Peak disk usage | 4.47 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
���ϵͳ������ (null)��
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:50:50 (5448): wrapper (7.9.26016): starting
04:50:50 (5448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
04:50:51 (5448): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:50:51 (5448): 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\5\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\5\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) : {3835635} normal block at 0x000001C59130D7D0, 8 bytes long.
Data: < - > 00 00 2D 91 C5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x000001C5912FD910, 1080 bytes long.
Data: < > F8 1F 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C591301370, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:56:08 (8816): wrapper (7.9.26016): starting
09:56:08 (8816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001A9C9CDE2A0, 8 bytes long.
Data: < > 00 00 D7 CB A9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001A9C9CCD910, 1080 bytes long.
Data: <@( > 40 28 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A9C9CD1120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:21:12 (35892): wrapper (7.9.26016): starting
10:21:12 (35892): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000020DDAC8D4E0, 8 bytes long.
Data: < > 00 00 BF DA 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000020DDAC7D910, 1080 bytes long.
Data: < ` ( > 04 60 00 00 CD CD CD CD 28 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000020DDAC81620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:39:54 (12572): wrapper (7.9.26016): starting
10:39:54 (12572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001E52E09D420, 8 bytes long.
Data: < . > 00 00 00 2E E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001E52E08D910, 1080 bytes long.
Data: <, > 2C 8D 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E52E091260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:58:47 (34952): wrapper (7.9.26016): starting
11:58:47 (34952): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001EDC235E160, 8 bytes long.
Data: < > 00 00 7F C2 ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001EDC44F5CC0, 1080 bytes long.
Data: < S > D8 53 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EDC2350EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:13:49 (1260): wrapper (7.9.26016): starting
12:13:49 (1260): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000028C3CC5D490, 8 bytes long.
Data: < < > 00 00 BE 3C 8C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000028C3EDA5830, 1080 bytes long.
Data: <| > 7C 8D 00 00 CD CD CD CD 9C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000028C3CC51D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:50:07 (30932): wrapper (7.9.26016): starting
12:50:07 (30932): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001D2999BD8F0, 8 bytes long.
Data: < > 00 00 03 9A D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001D2999AD910, 1080 bytes long.
Data: < e > C0 65 00 00 CD CD CD CD E8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D2999B1120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:24:12 (26776): wrapper (7.9.26016): starting
13:24:12 (26776): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
14:36:01 (26776): C:/Windows/system32/cmd.exe exited; CPU time 3417.125000
14:36:01 (26776): app exit status: 0x16
14:36:01 (26776): 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: 79573778 bytes.
Dumping objects ->
{3850406} normal block at 0x000001836E115D70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850395} normal block at 0x000001836E1151A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850384} normal block at 0x000001836E115E50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850373} normal block at 0x000001836E115B40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850362} normal block at 0x000001836E115440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850331} normal block at 0x000001836E03C680, 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) : {3850318} normal block at 0x000001836BFDD390, 8 bytes long.
Data: < k > 00 00 F8 6B 83 01 00 00
{3848764} normal block at 0x000001836BFDDD40, 8 bytes long.
Data: < k > 90 D8 FC 6B 83 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001836BFD0A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001836BFD1BF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001836BFE64F0, 16 bytes long.
Data: <xi k > 78 69 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001836BFE64A0, 16 bytes long.
Data: <Pi k > 50 69 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001836BFDFE80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001836BFE6590, 16 bytes long.
Data: <(i k > 28 69 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001836BFE5F50, 16 bytes long.
Data: < i k > 00 69 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001836BFE5C30, 16 bytes long.
Data: < h k > D8 68 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001836BFE63B0, 16 bytes long.
Data: < h k > B0 68 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001836BFE40D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001836BFE5D20, 16 bytes long.
Data: < k > F8 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001836BFDFA00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001836BFE5E10, 16 bytes long.
Data: < k > D0 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001836BFE5BE0, 16 bytes long.
Data: < k > A8 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001836BFE5AF0, 16 bytes long.
Data: < k > 80 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001836BFE6360, 16 bytes long.
Data: <X k > 58 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001836BFE5870, 16 bytes long.
Data: <0 k > 30 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001836BFE6310, 16 bytes long.
Data: < k > 08 08 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001836BFE0360, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001836BFE62C0, 16 bytes long.
Data: < k > E0 07 FD 6B 83 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001836BFD07E0, 320 bytes long.
Data: < b k ` k > C0 62 FE 6B 83 01 00 00 60 03 FE 6B 83 01 00 00
{282} normal block at 0x000001836BFE5B40, 16 bytes long.
Data: < h k > 90 68 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001836BFE6270, 16 bytes long.
Data: <hh k > 68 68 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001836BFE0060, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001836BFE58C0, 16 bytes long.
Data: <@h k > 40 68 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001836BFDFC40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001836BFE5EB0, 16 bytes long.
Data: < g k > 88 67 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001836BFE5CD0, 16 bytes long.
Data: <`g k > 60 67 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001836BFE6220, 16 bytes long.
Data: <8g k > 38 67 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001836BFE5F00, 16 bytes long.
Data: < g k > 10 67 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001836BFE5AA0, 16 bytes long.
Data: < f k > E8 66 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001836BFE61D0, 16 bytes long.
Data: < f k > C0 66 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001836BFE59B0, 16 bytes long.
Data: < ; k > 90 3B FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001836BFE3B90, 40 bytes long.
Data: < Y k n > B0 59 FE 6B 83 01 00 00 80 C6 03 6E 83 01 00 00
{268} normal block at 0x000001836BFE5A00, 16 bytes long.
Data: < f k > A0 66 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001836BFE6040, 16 bytes long.
Data: <xf k > 78 66 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001836BFDF5E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001836BFE5820, 16 bytes long.
Data: <Pf k > 50 66 FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001836BFE6650, 992 bytes long.
Data: < X k k > 20 58 FE 6B 83 01 00 00 E0 F5 FD 6B 83 01 00 00
{100} normal block at 0x000001836BFDFB80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001836BFDD340, 16 bytes long.
Data: < ? k > 10 3F FE 6B 83 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001836BFE3F10, 40 bytes long.
Data: <@ k k > 40 D3 FD 6B 83 01 00 00 80 FB FD 6B 83 01 00 00
{75} normal block at 0x000001836BFDDB60, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001836BFDDB10, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001836BFDD5C0, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001836BFDD6B0, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001836BFDD520, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001836BFDDAC0, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001836BFDDA70, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001836BFDD2F0, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001836BFDD660, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001836BFDD8E0, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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