Task 38598985
| Name | MCL1_A26_A35_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6934_3 |
| Workunit | 31553684 |
| Created | 8 Apr 2026, 13:50:43 UTC |
| Sent | 8 Apr 2026, 13:50:50 UTC |
| Report deadline | 13 Apr 2026, 13:50:50 UTC |
| Received | 8 Apr 2026, 20:19:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627914 |
| Run time | 1 hours 29 min 46 sec |
| CPU time | 1 hours 29 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 84,059.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 503.51 MB |
| Peak swap size | 12.83 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:26:13 (18056): wrapper (7.9.26016): starting
13:26:13 (18056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
13:26:14 (18056): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:26:14 (18056): 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) : {3835528} normal block at 0x000001CFC2E4E6B0, 8 bytes long.
Data: < > 00 00 DD C2 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001CFC2E3D920, 1080 bytes long.
Data: < > D0 97 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001CFC2E40FA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:27:19 (26992): wrapper (7.9.26016): starting
15:27:19 (26992): 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) : {1871} normal block at 0x00000202D2C75B60, 8 bytes long.
Data: < % > 00 00 25 D3 02 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000202D2C76E50, 1080 bytes long.
Data: < > 94 B6 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
16:10:03 (37260): wrapper (7.9.26016): starting
16:10:03 (37260): 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
16:18:32 (37260): C:/Windows/system32/cmd.exe exited; CPU time 522.750000
16:18:32 (37260): app exit status: 0x16
16:18:32 (37260): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 11628320 bytes.
Dumping objects ->
{1960} normal block at 0x000001B497F94B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1949} normal block at 0x000001B497F94E30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1938} normal block at 0x000001B497F95060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1927} normal block at 0x000001B497F94AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1916} normal block at 0x000001B497F95140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1885} normal block at 0x000001B497F7FF90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1874} normal block at 0x000001B497F7E2E0, 102 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) : {1871} normal block at 0x000001B497F959C0, 8 bytes long.
Data: < > 00 00 F6 97 B4 01 00 00
{1066} normal block at 0x000001B497F7D220, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000001B497F961E0, 8 bytes long.
Data: <0j > 30 6A F9 97 B4 01 00 00
{299} normal block at 0x000001B497F7C3E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001B497F96280, 16 bytes long.
Data: <8i > 38 69 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B497F95970, 16 bytes long.
Data: < i > 10 69 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B497F90F40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001B497F95C40, 16 bytes long.
Data: < h > E8 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B497F958D0, 16 bytes long.
Data: < h > C0 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B497F96000, 16 bytes long.
Data: < h > 98 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B497F95880, 16 bytes long.
Data: <ph > 70 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B497F94A40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001B497F957E0, 16 bytes long.
Data: < > 98 FB F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B497F90D00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001B497F95BF0, 16 bytes long.
Data: <p > 70 FB F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B497F95A10, 16 bytes long.
Data: <H > 48 FB F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B497F95BA0, 16 bytes long.
Data: < > 20 FB F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B497F95D80, 16 bytes long.
Data: < > F8 FA F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B497F96460, 16 bytes long.
Data: < > D0 FA F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B497F96410, 16 bytes long.
Data: < > A8 FA F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B497F90CA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001B497F96550, 16 bytes long.
Data: < > 80 FA F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B497F7FA80, 320 bytes long.
Data: <Pe > 50 65 F9 97 B4 01 00 00 A0 0C F9 97 B4 01 00 00
{278} normal block at 0x000001B497F95A60, 16 bytes long.
Data: <Ph > 50 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B497F95830, 16 bytes long.
Data: <(h > 28 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B497F91960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001B497F95920, 16 bytes long.
Data: < h > 00 68 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B497F918A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001B497F963C0, 16 bytes long.
Data: <Hg > 48 67 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B497F965A0, 16 bytes long.
Data: < g > 20 67 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B497F96320, 16 bytes long.
Data: < f > F8 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B497F95EC0, 16 bytes long.
Data: < f > D0 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B497F95790, 16 bytes long.
Data: < f > A8 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B497F95CE0, 16 bytes long.
Data: < f > 80 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B497F95E70, 16 bytes long.
Data: < O > F0 4F F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B497F94FF0, 40 bytes long.
Data: <p^ > 70 5E F9 97 B4 01 00 00 90 FF F7 97 B4 01 00 00
{264} normal block at 0x000001B497F95F60, 16 bytes long.
Data: <`f > 60 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B497F956A0, 16 bytes long.
Data: <8f > 38 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B497F90C40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001B497F960F0, 16 bytes long.
Data: < f > 10 66 F9 97 B4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B497F96610, 992 bytes long.
Data: < ` @ > F0 60 F9 97 B4 01 00 00 40 0C F9 97 B4 01 00 00
{96} normal block at 0x000001B497F91480, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001B497F8D400, 16 bytes long.
Data: < > 90 EF F7 97 B4 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B497F7EF90, 40 bytes long.
Data: < > 00 D4 F8 97 B4 01 00 00 80 14 F9 97 B4 01 00 00
{73} normal block at 0x000001B497F8D680, 16 bytes long.
Data: < : > 80 EA 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B497F8DA90, 16 bytes long.
Data: <@ : > 40 E9 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B497F8D310, 16 bytes long.
Data: < W 9 > F8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B497F8D270, 16 bytes long.
Data: < W 9 > D8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B497F8D900, 16 bytes long.
Data: <P 9 > 50 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B497F8D090, 16 bytes long.
Data: <0 9 > 30 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B497F8D040, 16 bytes long.
Data: < 9 > E0 02 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B497F8DC70, 16 bytes long.
Data: < 9 > 10 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B497F8D590, 16 bytes long.
Data: <p 9 > 70 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B497F8DB30, 16 bytes long.
Data: < 9 > 18 C0 FB 39 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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