Task 38601546

Name MCL1_A24_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND9897_1
Workunit 31556079
Created 9 Apr 2026, 14:44:53 UTC
Sent 9 Apr 2026, 14:45:00 UTC
Report deadline 14 Apr 2026, 14:45:00 UTC
Received 10 Apr 2026, 11:52:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646790
Run time 3 hours 27 min 38 sec
CPU time 3 hours 21 min 19 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,712.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.02 MB
Peak swap size 12.60 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:09:07 (14084): wrapper (7.9.26016): starting
18:09:07 (14084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
18:09:08 (14084): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:08 (14084): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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) : {3835166} normal block at 0x0000014ABDD1D5A0, 8 bytes long.
 Data: <  } J   > 00 00 7D BF 4A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000014ABFC65110, 1080 bytes long.
 Data: <h               > 68 0B 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014ABDD11D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:07:41 (22208): wrapper (7.9.26016): starting
21:07:41 (22208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x000002046E9652A0, 8 bytes long.
 Data: <   n    > 00 00 8E 6E 04 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002046E9664A0, 1080 bytes long.
 Data: < W              > E4 57 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 
Object dump complete.
22:26:11 (24752): wrapper (7.9.26016): starting
22:26:11 (24752): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
12:28:52 (3796): wrapper (7.9.26016): starting
12:28:52 (3796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\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 "D:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error downloading array posq: CUDA_ERROR_UNKNOWN (999)
13:51:15 (3796): C:/Windows/system32/cmd.exe exited; CPU time 4887.859375
13:51:15 (3796): app exit status: 0x16
13:51:15 (3796): 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: 70993058 bytes.
Dumping objects ->
{1600} normal block at 0x000001D0CDB50270, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1589} normal block at 0x000001D0CDB50820, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1578} normal block at 0x000001D0CDB50740, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1567} normal block at 0x000001D0CDB50580, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1556} normal block at 0x000001D0CDB50510, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1525} normal block at 0x000001D0CDB407F0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1512} normal block at 0x000001D0CDB555D0, 8 bytes long.
 Data: <  [     > 00 00 5B CF D0 01 00 00 
{305} normal block at 0x000001D0CDB56390, 8 bytes long.
 Data: <ph      > 70 68 B5 CD D0 01 00 00 
{296} normal block at 0x000001D0CDB424C0, 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 0x000001D0CDB55AD0, 16 bytes long.
 Data: <xg              > 78 67 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D0CDB55D50, 16 bytes long.
 Data: <Pg              > 50 67 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D0CDB50C00, 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 0x000001D0CDB55760, 16 bytes long.
 Data: <(g              > 28 67 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D0CDB55940, 16 bytes long.
 Data: < g              > 00 67 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D0CDB558F0, 16 bytes long.
 Data: < f              > D8 66 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D0CDB55EE0, 16 bytes long.
 Data: < f              > B0 66 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D0CDB503C0, 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 0x000001D0CDB55DA0, 16 bytes long.
 Data: <                > C8 B4 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D0CDB513E0, 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 0x000001D0CDB55F80, 16 bytes long.
 Data: <                > A0 B4 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D0CDB55580, 16 bytes long.
 Data: <x               > 78 B4 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D0CDB56070, 16 bytes long.
 Data: <P               > 50 B4 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0CDB55490, 16 bytes long.
 Data: <(               > 28 B4 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D0CDB56020, 16 bytes long.
 Data: <                > 00 B4 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D0CDB55D00, 16 bytes long.
 Data: <                > D8 B3 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D0CDB511A0, 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 0x000001D0CDB55A80, 16 bytes long.
 Data: <                > B0 B3 B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D0CDB3B3B0, 320 bytes long.
 Data: < Z              > 80 5A B5 CD D0 01 00 00 A0 11 B5 CD D0 01 00 00 
{275} normal block at 0x000001D0CDB55990, 16 bytes long.
 Data: < f              > 90 66 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D0CDB55BC0, 16 bytes long.
 Data: <hf              > 68 66 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D0CDB50EA0, 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 0x000001D0CDB56340, 16 bytes long.
 Data: <@f              > 40 66 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D0CDB517A0, 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 0x000001D0CDB55530, 16 bytes long.
 Data: < e              > 88 65 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D0CDB56200, 16 bytes long.
 Data: <`e              > 60 65 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D0CDB55F30, 16 bytes long.
 Data: <8e              > 38 65 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D0CDB55CB0, 16 bytes long.
 Data: < e              > 10 65 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D0CDB558A0, 16 bytes long.
 Data: < d              > E8 64 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D0CDB56110, 16 bytes long.
 Data: < d              > C0 64 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D0CDB55C60, 16 bytes long.
 Data: <                > A0 04 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D0CDB504A0, 40 bytes long.
 Data: <`\              > 60 5C B5 CD D0 01 00 00 F0 07 B4 CD D0 01 00 00 
{261} normal block at 0x000001D0CDB55E40, 16 bytes long.
 Data: < d              > A0 64 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D0CDB55710, 16 bytes long.
 Data: <xd              > 78 64 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D0CDB51800, 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 0x000001D0CDB55A30, 16 bytes long.
 Data: <Pd              > 50 64 B5 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D0CDB56450, 992 bytes long.
 Data: <0Z              > 30 5A B5 CD D0 01 00 00 00 18 B5 CD D0 01 00 00 
{93} normal block at 0x000001D0CDB50F00, 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 0x000001D0CDB4DDC0, 16 bytes long.
 Data: <P               > 50 DF B3 CD D0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D0CDB3DF50, 40 bytes long.
 Data: <                > C0 DD B4 CD D0 01 00 00 00 0F B5 CD D0 01 00 00 
{70} normal block at 0x000001D0CDB4D9B0, 16 bytes long.
 Data: <  y             > 80 EA 79 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D0CDB4D2D0, 16 bytes long.
 Data: <@ y             > 40 E9 79 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D0CDB4D1E0, 16 bytes long.
 Data: < Wv             > F8 57 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D0CDB4D280, 16 bytes long.
 Data: < Wv             > D8 57 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D0CDB4DCD0, 16 bytes long.
 Data: <P v             > 50 04 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D0CDB4DD70, 16 bytes long.
 Data: <0 v             > 30 04 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D0CDB4D190, 16 bytes long.
 Data: <  v             > E0 02 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D0CDB4D140, 16 bytes long.
 Data: <  v             > 10 04 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D0CDB4DAA0, 16 bytes long.
 Data: <p v             > 70 04 76 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D0CDB4D0F0, 16 bytes long.
 Data: <  t             > 18 C0 74 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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