Task 38637051

Name p38_3_A32_A23_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND1053_0
Workunit 31585133
Created 29 Apr 2026, 13:39:07 UTC
Sent 29 Apr 2026, 13:39:21 UTC
Report deadline 4 May 2026, 13:39:21 UTC
Received 29 Apr 2026, 20:21:01 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 514581
Run time 1 hours 50 min 26 sec
CPU time 1 hours 50 min 26 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,160.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.59 MB
Peak swap size 12.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:28:38 (29412): wrapper (7.9.26016): starting
20:28:38 (29412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
20:28:39 (29412): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:28:39 (29412): 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\1\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\1\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.
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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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)
22:18:05 (29412): C:/Windows/system32/cmd.exe exited; CPU time 6626.593750
22:18:05 (29412): app exit status: 0x16
22:18:05 (29412): 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: 121740904 bytes.
Dumping objects ->
{3835625} normal block at 0x000002C07D18E330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x000002C07D18E090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x000002C07B4E6100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835592} normal block at 0x000002C07B4E62C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000002C07B4E64F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835550} normal block at 0x000002C07D277320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000002C07D28E840, 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) : {3835536} normal block at 0x000002C07B4DE290, 8 bytes long.
 Data: <  J{&#192;   > 00 00 4A 7B C0 02 00 00 
{3834716} normal block at 0x000002C07D28E520, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002C07B4DE1F0, 8 bytes long.
 Data: <&#224;j0}&#192;   > E0 6A 30 7D C0 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002C07B4D2980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C07B4CFBE0, 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 0x000002C07B4E7660, 16 bytes long.
 Data: < {N{&#192;           > 88 7B 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C07B4E6D00, 16 bytes long.
 Data: <`{N{&#192;           > 60 7B 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C07B4E0CA0, 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 0x000002C07B4E70C0, 16 bytes long.
 Data: <8{N{&#192;           > 38 7B 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C07B4E68A0, 16 bytes long.
 Data: < {N{&#192;           > 10 7B 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C07B4E7610, 16 bytes long.
 Data: <&#232;zN{&#192;           > E8 7A 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C07B4E6E90, 16 bytes long.
 Data: <&#192;zN{&#192;           > C0 7A 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C07B4E6560, 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 0x000002C07B4E75C0, 16 bytes long.
 Data: < 6M{&#192;           > 98 36 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C07B4E0BE0, 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 0x000002C07B4E77F0, 16 bytes long.
 Data: <p6M{&#192;           > 70 36 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C07B4E74D0, 16 bytes long.
 Data: <H6M{&#192;           > 48 36 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C07B4E6E40, 16 bytes long.
 Data: < 6M{&#192;           > 20 36 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C07B4E77A0, 16 bytes long.
 Data: <&#248;5M{&#192;           > F8 35 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C07B4E6AD0, 16 bytes long.
 Data: <&#208;5M{&#192;           > D0 35 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C07B4E73E0, 16 bytes long.
 Data: <&#168;5M{&#192;           > A8 35 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C07B4E0D60, 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 0x000002C07B4E6DF0, 16 bytes long.
 Data: < 5M{&#192;           > 80 35 4D 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C07B4D3580, 320 bytes long.
 Data: <&#240;mN{&#192;   ` N{&#192;   > F0 6D 4E 7B C0 02 00 00 60 0D 4E 7B C0 02 00 00 
{278} normal block at 0x000002C07B4E6CB0, 16 bytes long.
 Data: <&#160;zN{&#192;           > A0 7A 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C07B4E7570, 16 bytes long.
 Data: <xzN{&#192;           > 78 7A 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C07B4E0280, 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 0x000002C07B4E6A80, 16 bytes long.
 Data: <PzN{&#192;           > 50 7A 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C07B4E0C40, 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 0x000002C07B4E68F0, 16 bytes long.
 Data: < yN{&#192;           > 98 79 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C07B4E6B70, 16 bytes long.
 Data: <pyN{&#192;           > 70 79 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C07B4E6EE0, 16 bytes long.
 Data: <HyN{&#192;           > 48 79 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C07B4E7700, 16 bytes long.
 Data: < yN{&#192;           > 20 79 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C07B4E72A0, 16 bytes long.
 Data: <&#248;xN{&#192;           > F8 78 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C07B4E7520, 16 bytes long.
 Data: <&#208;xN{&#192;           > D0 78 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C07B4E7390, 16 bytes long.
 Data: < gN{&#192;           > 90 67 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C07B4E6790, 40 bytes long.
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{264} normal block at 0x000002C07B4E6D50, 16 bytes long.
 Data: <&#176;xN{&#192;           > B0 78 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C07B4E6C60, 16 bytes long.
 Data: < xN{&#192;           > 88 78 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C07B4E10C0, 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 0x000002C07B4E6FD0, 16 bytes long.
 Data: <`xN{&#192;           > 60 78 4E 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C07B4E7860, 992 bytes long.
 Data: <&#208;oN{&#192;   &#192; N{&#192;   > D0 6F 4E 7B C0 02 00 00 C0 10 4E 7B C0 02 00 00 
{96} normal block at 0x000002C07B4E0340, 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 0x000002C07B4DE6F0, 16 bytes long.
 Data: <&#208;&#231;L{&#192;           > D0 E7 4C 7B C0 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002C07B4CE7D0, 40 bytes long.
 Data: <&#240;&#230;M{&#192;   @ N{&#192;   > F0 E6 4D 7B C0 02 00 00 40 03 4E 7B C0 02 00 00 
{73} normal block at 0x000002C07B4DE560, 16 bytes long.
 Data: < &#234;&#226;l&#247;           > 80 EA E2 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C07B4DDF70, 16 bytes long.
 Data: <@&#233;&#226;l&#247;           > 40 E9 E2 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C07B4DE2E0, 16 bytes long.
 Data: <&#248;W&#223;l&#247;           > F8 57 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C07B4DED30, 16 bytes long.
 Data: <&#216;W&#223;l&#247;           > D8 57 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C07B4DE510, 16 bytes long.
 Data: <P &#223;l&#247;           > 50 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C07B4DDFC0, 16 bytes long.
 Data: <0 &#223;l&#247;           > 30 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C07B4DDF20, 16 bytes long.
 Data: <&#224; &#223;l&#247;           > E0 02 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C07B4DE060, 16 bytes long.
 Data: <  &#223;l&#247;           > 10 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C07B4DE1A0, 16 bytes long.
 Data: <p &#223;l&#247;           > 70 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C07B4DECE0, 16 bytes long.
 Data: < &#192;&#221;l&#247;           > 18 C0 DD 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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