Task 38660852

Name test_804-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4417_0
Workunit 31604320
Created 24 Oct 2026, 14:50:22 UTC
Sent 24 Oct 2026, 14:58:37 UTC
Report deadline 29 Oct 2026, 14:58:37 UTC
Received 24 Oct 2026, 15:53:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654134
Run time 42 min 20 sec
CPU time 38 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,827.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.09 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:10:31 (47224): wrapper (7.9.26016): starting
09:10:31 (47224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
09:10:34 (47224): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:10:34 (47224): 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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:51:30 (47224): C:/Windows/system32/cmd.exe exited; CPU time 2325.656250
09:51:30 (47224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 58211847 bytes.
Dumping objects ->
{3835490} normal block at 0x000002AA4B215500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000002AA4B215490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000002AA4B2152D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x000002AA4B2151F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000002AA4B215180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x000002AA4D02B440, 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) : {3835402} normal block at 0x000002AA4B20DF50, 8 bytes long.
 Data: <   K&#170;   > 00 00 88 4B AA 02 00 00 
{3833961} normal block at 0x000002AA4B20D9B0, 8 bytes long.
 Data: <&#160;&#221; K&#170;   > A0 DD 1F 4B AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AA4B212280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AA4B207490, 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 0x000002AA4B216BA0, 16 bytes long.
 Data: <(r!K&#170;           > 28 72 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AA4B216290, 16 bytes long.
 Data: < r!K&#170;           > 00 72 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA4B20FC30, 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 0x000002AA4B216CE0, 16 bytes long.
 Data: <&#216;q!K&#170;           > D8 71 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AA4B216010, 16 bytes long.
 Data: <&#176;q!K&#170;           > B0 71 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AA4B215FC0, 16 bytes long.
 Data: < q!K&#170;           > 88 71 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AA4B216B50, 16 bytes long.
 Data: <`q!K&#170;           > 60 71 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AA4B215730, 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 0x000002AA4B216880, 16 bytes long.
 Data: <&#248;&#248; K&#170;           > F8 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AA4B20FBD0, 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 0x000002AA4B216790, 16 bytes long.
 Data: <&#208;&#248; K&#170;           > D0 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AA4B2166A0, 16 bytes long.
 Data: <&#168;&#248; K&#170;           > A8 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA4B216B00, 16 bytes long.
 Data: < &#248; K&#170;           > 80 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AA4B2161F0, 16 bytes long.
 Data: <X&#248; K&#170;           > 58 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AA4B216740, 16 bytes long.
 Data: <0&#248; K&#170;           > 30 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AA4B215F70, 16 bytes long.
 Data: < &#248; K&#170;           > 08 F8 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA4B20F810, 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 0x000002AA4B215F20, 16 bytes long.
 Data: <&#224;&#247; K&#170;           > E0 F7 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AA4B1FF7E0, 320 bytes long.
 Data: < _!K&#170;    &#248; K&#170;   > 20 5F 21 4B AA 02 00 00 10 F8 20 4B AA 02 00 00 
{276} normal block at 0x000002AA4B2166F0, 16 bytes long.
 Data: <@q!K&#170;           > 40 71 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AA4B216920, 16 bytes long.
 Data: < q!K&#170;           > 18 71 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA4B20F990, 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 0x000002AA4B2161A0, 16 bytes long.
 Data: <&#240;p!K&#170;           > F0 70 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AA4B20F6F0, 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 0x000002AA4B2163D0, 16 bytes long.
 Data: <8p!K&#170;           > 38 70 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AA4B2169C0, 16 bytes long.
 Data: < p!K&#170;           > 10 70 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AA4B216560, 16 bytes long.
 Data: <&#232;o!K&#170;           > E8 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA4B2164C0, 16 bytes long.
 Data: <&#192;o!K&#170;           > C0 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA4B216830, 16 bytes long.
 Data: < o!K&#170;           > 98 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AA4B216BF0, 16 bytes long.
 Data: <po!K&#170;           > 70 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AA4B216AB0, 16 bytes long.
 Data: <&#192;V!K&#170;           > C0 56 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AA4B2156C0, 40 bytes long.
 Data: <&#176;j!K&#170;   @&#180; M&#170;   > B0 6A 21 4B AA 02 00 00 40 B4 02 4D AA 02 00 00 
{262} normal block at 0x000002AA4B216380, 16 bytes long.
 Data: <Po!K&#170;           > 50 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AA4B215E80, 16 bytes long.
 Data: <(o!K&#170;           > 28 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AA4B210590, 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 0x000002AA4B216C40, 16 bytes long.
 Data: < o!K&#170;           > 00 6F 21 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AA4B216F00, 992 bytes long.
 Data: <@l!K&#170;     !K&#170;   > 40 6C 21 4B AA 02 00 00 90 05 21 4B AA 02 00 00 
{94} normal block at 0x000002AA4B2103B0, 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 0x000002AA4B20DA50, 16 bytes long.
 Data: <&#176;&#240; K&#170;           > B0 F0 1F 4B AA 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AA4B1FF0B0, 40 bytes long.
 Data: <P&#218; K&#170;   &#176; !K&#170;   > 50 DA 20 4B AA 02 00 00 B0 03 21 4B AA 02 00 00 
{71} normal block at 0x000002AA4B20E400, 16 bytes long.
 Data: < &#234;dF&#246;           > 80 EA 64 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AA4B20E6D0, 16 bytes long.
 Data: <@&#233;dF&#246;           > 40 E9 64 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AA4B20DE10, 16 bytes long.
 Data: <&#248;WaF&#246;           > F8 57 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AA4B20E360, 16 bytes long.
 Data: <&#216;WaF&#246;           > D8 57 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AA4B20E540, 16 bytes long.
 Data: <P aF&#246;           > 50 04 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AA4B20E1D0, 16 bytes long.
 Data: <0 aF&#246;           > 30 04 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AA4B20DC30, 16 bytes long.
 Data: <&#224; aF&#246;           > E0 02 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AA4B20DA00, 16 bytes long.
 Data: <  aF&#246;           > 10 04 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AA4B20DD70, 16 bytes long.
 Data: <p aF&#246;           > 70 04 61 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AA4B20DEB0, 16 bytes long.
 Data: < &#192;_F&#246;           > 18 C0 5F 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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