Task 38619783
| Name | p38_2_A27_A09_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9888_0 |
| Workunit | 31571095 |
| Created | 19 Apr 2026, 1:44:02 UTC |
| Sent | 19 Apr 2026, 1:44:17 UTC |
| Report deadline | 24 Apr 2026, 1:44:17 UTC |
| Received | 19 Apr 2026, 18:36:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603318 |
| Run time | 4 hours 35 min 31 sec |
| CPU time | 4 hours 35 min 31 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 | 684.94 MB |
| Peak swap size | 12.92 GB |
| Peak disk usage | 3.07 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>
09:05:23 (10008): wrapper (7.9.26016): starting
09:05:23 (10008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
09:05:24 (10008): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:05:24 (10008): 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) : {3835143} normal block at 0x00000158BB02ADC0, 8 bytes long.
Data: < X > 00 00 FD BA 58 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000158BCE54990, 1080 bytes long.
Data: < 6 P > D4 36 01 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000158BB021550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:33:27 (82020): wrapper (7.9.26016): starting
12:33:27 (82020): 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) : {1488} normal block at 0x0000023C34E75490, 8 bytes long.
Data: < C5< > 00 00 43 35 3C 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000023C34E766E0, 1080 bytes long.
Data: <DM > 44 4D 01 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
12:43:56 (80608): wrapper (7.9.26016): starting
12:43:56 (80608): 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) : {1488} normal block at 0x000001D686FE6070, 8 bytes long.
Data: < V > 00 00 56 87 D6 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001D686FE66E0, 1080 bytes long.
Data: <h\ > 68 5C 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
Object dump complete.
12:49:06 (71644): wrapper (7.9.26016): starting
12:49:06 (71644): 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
14:34:42 (71644): C:/Windows/system32/cmd.exe exited; CPU time 6500.296875
14:34:42 (71644): app exit status: 0x16
14:34:42 (71644): 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: 153966533 bytes.
Dumping objects ->
{1577} normal block at 0x000001F1C92203F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1566} normal block at 0x000001F1C9220380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x000001F1C9220310, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1544} normal block at 0x000001F1C92202A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001F1C92204D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1502} normal block at 0x000001F1C920C160, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1491} normal block at 0x000001F1C920B5A0, 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) : {1488} normal block at 0x000001F1C9226250, 8 bytes long.
Data: < > 00 00 1B C9 F1 01 00 00
{886} normal block at 0x000001F1C9210840, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000001F1C9225A30, 8 bytes long.
Data: < f" > E0 66 22 C9 F1 01 00 00
{297} normal block at 0x000001F1C92121B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001F1C9225490, 16 bytes long.
Data: < e" > E8 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F1C92258F0, 16 bytes long.
Data: < e" > C0 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F1C92215B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001F1C9225350, 16 bytes long.
Data: < e" > 98 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F1C9225A80, 16 bytes long.
Data: <pe" > 70 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F1C9225850, 16 bytes long.
Data: <He" > 48 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F1C9225940, 16 bytes long.
Data: < e" > 20 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F1C92201C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001F1C92259E0, 16 bytes long.
Data: < > 18 F3 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F1C92213D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001F1C9225F80, 16 bytes long.
Data: < > F0 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F1C9225EE0, 16 bytes long.
Data: < > C8 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F1C9225E90, 16 bytes long.
Data: < > A0 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F1C9225E40, 16 bytes long.
Data: <x > 78 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F1C9225DA0, 16 bytes long.
Data: <P > 50 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F1C9225C60, 16 bytes long.
Data: <( > 28 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F1C9220D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001F1C9225BC0, 16 bytes long.
Data: < > 00 F2 20 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F1C920F200, 320 bytes long.
Data: < [" p " > C0 5B 22 C9 F1 01 00 00 70 0D 22 C9 F1 01 00 00
{276} normal block at 0x000001F1C92256C0, 16 bytes long.
Data: < e" > 00 65 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1C92260C0, 16 bytes long.
Data: < d" > D8 64 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F1C9221790, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001F1C9225990, 16 bytes long.
Data: < d" > B0 64 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F1C92214F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001F1C92257B0, 16 bytes long.
Data: < c" > F8 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1C9225D00, 16 bytes long.
Data: < c" > D0 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F1C9225C10, 16 bytes long.
Data: < c" > A8 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F1C9225760, 16 bytes long.
Data: < c" > 80 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F1C9225FD0, 16 bytes long.
Data: <Xc" > 58 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F1C9225530, 16 bytes long.
Data: <0c" > 30 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F1C9225300, 16 bytes long.
Data: < " > 00 07 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F1C9220700, 40 bytes long.
Data: < S" ` > 00 53 22 C9 F1 01 00 00 60 C1 20 C9 F1 01 00 00
{262} normal block at 0x000001F1C9225B70, 16 bytes long.
Data: < c" > 10 63 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F1C9225DF0, 16 bytes long.
Data: < b" > E8 62 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F1C92217F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001F1C92258A0, 16 bytes long.
Data: < b" > C0 62 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F1C92262C0, 992 bytes long.
Data: < X" " > A0 58 22 C9 F1 01 00 00 F0 17 22 C9 F1 01 00 00
{94} normal block at 0x000001F1C9221310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001F1C921B0F0, 16 bytes long.
Data: <0 " > 30 02 22 C9 F1 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F1C9220230, 40 bytes long.
Data: < ! " > F0 B0 21 C9 F1 01 00 00 10 13 22 C9 F1 01 00 00
{71} normal block at 0x000001F1C921B000, 16 bytes long.
Data: < Hq > 80 EA 48 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F1C921AFB0, 16 bytes long.
Data: <@ Hq > 40 E9 48 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F1C921AD30, 16 bytes long.
Data: < WEq > F8 57 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F1C921A830, 16 bytes long.
Data: < WEq > D8 57 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F1C921AC40, 16 bytes long.
Data: <P Eq > 50 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F1C921A7E0, 16 bytes long.
Data: <0 Eq > 30 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F1C921B190, 16 bytes long.
Data: < Eq > E0 02 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F1C921B140, 16 bytes long.
Data: < Eq > 10 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F1C921AA10, 16 bytes long.
Data: <p Eq > 70 04 45 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F1C921AEC0, 16 bytes long.
Data: < Cq > 18 C0 43 71 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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