Task 38598856

Name PTP1B_A20_A04_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND7295_1
Workunit 31553892
Created 8 Apr 2026, 12:55:07 UTC
Sent 8 Apr 2026, 12:55:08 UTC
Report deadline 13 Apr 2026, 12:55:08 UTC
Received 8 Apr 2026, 19:12:14 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 619891
Run time 2 min 45 sec
CPU time 2 min 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 16,318.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 546.68 MB
Peak swap size 11.16 GB
Peak disk usage 2.96 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>
13:07:52 (32484): wrapper (7.9.26016): starting
13:07:52 (32484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
13:07:53 (32484): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:07:53 (32484): 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.
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 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\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_INVALID_VALUE (1)
13:10:38 (32484): C:/Windows/system32/cmd.exe exited; CPU time 131.656250
13:10:38 (32484): app exit status: 0x16
13:10:38 (32484): 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: 3710111 bytes.
Dumping objects ->
{3835278} normal block at 0x000001E807AA69F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001E807AA6520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001E807AA61A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001E807AA60C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001E807AA6FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001E8078813D0, 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) : {3835190} normal block at 0x000001E8053056B0, 8 bytes long.
 Data: <  * &#232;   > 00 00 2A 05 E8 01 00 00 
{3833983} normal block at 0x000001E805305340, 8 bytes long.
 Data: < z&#167; &#232;   > 80 7A A7 07 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001E805301730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001E80530BE20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x000001E805318680, 16 bytes long.
 Data: <&#168; 1 &#232;           > A8 90 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001E8053181D0, 16 bytes long.
 Data: <  1 &#232;           > 80 90 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001E805316490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x000001E805318180, 16 bytes long.
 Data: <X 1 &#232;           > 58 90 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E805318860, 16 bytes long.
 Data: <0 1 &#232;           > 30 90 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E8053180E0, 16 bytes long.
 Data: <  1 &#232;           > 08 90 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E805318090, 16 bytes long.
 Data: <&#224; 1 &#232;           > E0 8F 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E805311640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x000001E805318630, 16 bytes long.
 Data: <&#168; 0 &#232;           > A8 0E 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E805316850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x000001E805318040, 16 bytes long.
 Data: <  0 &#232;           > 80 0E 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E805318950, 16 bytes long.
 Data: <X 0 &#232;           > 58 0E 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E805317FF0, 16 bytes long.
 Data: <0 0 &#232;           > 30 0E 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E8053185E0, 16 bytes long.
 Data: <  0 &#232;           > 08 0E 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E805317E10, 16 bytes long.
 Data: <&#224; 0 &#232;           > E0 0D 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E805317FA0, 16 bytes long.
 Data: <&#184; 0 &#232;           > B8 0D 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E805316B50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x000001E805318590, 16 bytes long.
 Data: <  0 &#232;           > 90 0D 30 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E805300D90, 320 bytes long.
 Data: < &#133;1 &#232;   Pk1 &#232;   > 90 85 31 05 E8 01 00 00 50 6B 31 05 E8 01 00 00 
{287} normal block at 0x000001E805317DC0, 16 bytes long.
 Data: <&#192; 1 &#232;           > C0 8F 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E805317F50, 16 bytes long.
 Data: <  1 &#232;           > 98 8F 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E805315E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x000001E805317F00, 16 bytes long.
 Data: <p 1 &#232;           > 70 8F 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8053161F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x000001E8053184F0, 16 bytes long.
 Data: <&#184;&#142;1 &#232;           > B8 8E 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8053182C0, 16 bytes long.
 Data: < &#142;1 &#232;           > 90 8E 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E805318310, 16 bytes long.
 Data: <h&#142;1 &#232;           > 68 8E 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E805317EB0, 16 bytes long.
 Data: <@&#142;1 &#232;           > 40 8E 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E805318900, 16 bytes long.
 Data: < &#142;1 &#232;           > 18 8E 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8053188B0, 16 bytes long.
 Data: <&#240; 1 &#232;           > F0 8D 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E805318810, 16 bytes long.
 Data: <&#192; 1 &#232;           > C0 19 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E8053119C0, 40 bytes long.
 Data: <  1 &#232;   &#208;   &#232;   > 10 88 31 05 E8 01 00 00 D0 13 88 07 E8 01 00 00 
{273} normal block at 0x000001E805318540, 16 bytes long.
 Data: <&#208; 1 &#232;           > D0 8D 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E805318CC0, 16 bytes long.
 Data: <&#168; 1 &#232;           > A8 8D 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E805316AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x000001E805318C20, 16 bytes long.
 Data: <  1 &#232;           > 80 8D 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E805318D80, 992 bytes long.
 Data: < &#140;1 &#232;   &#240;j1 &#232;   > 20 8C 31 05 E8 01 00 00 F0 6A 31 05 E8 01 00 00 
{105} normal block at 0x000001E8053163D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x000001E805305610, 16 bytes long.
 Data: <&#160; 1 &#232;           > A0 1A 31 05 E8 01 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001E805311AA0, 40 bytes long.
 Data: < V0 &#232;   &#208;c1 &#232;   > 10 56 30 05 E8 01 00 00 D0 63 31 05 E8 01 00 00 
{82} normal block at 0x000001E8053050C0, 16 bytes long.
 Data: < &#234; &#175;&#247;           > 80 EA 06 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001E8053057F0, 16 bytes long.
 Data: <@&#233; &#175;&#247;           > 40 E9 06 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001E805304FD0, 16 bytes long.
 Data: <&#248;W &#175;&#247;           > F8 57 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001E805305C00, 16 bytes long.
 Data: <&#216;W &#175;&#247;           > D8 57 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001E805305480, 16 bytes long.
 Data: <P  &#175;&#247;           > 50 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001E805305ED0, 16 bytes long.
 Data: <0  &#175;&#247;           > 30 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E805305AC0, 16 bytes long.
 Data: <&#224;  &#175;&#247;           > E0 02 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E8053052F0, 16 bytes long.
 Data: <   &#175;&#247;           > 10 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E805305570, 16 bytes long.
 Data: <p  &#175;&#247;           > 70 04 03 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E805305200, 16 bytes long.
 Data: < &#192; &#175;&#247;           > 18 C0 01 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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