Task 38674781

Name test_1673-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8286_0
Workunit 31616799
Created 26 Oct 2026, 6:18:45 UTC
Sent 26 Oct 2026, 6:18:53 UTC
Report deadline 31 Oct 2026, 6:18:53 UTC
Received 26 Oct 2026, 6:39:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 19 min 48 sec
CPU time 18 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,093.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.41 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:19:54 (17056): wrapper (7.9.26016): starting
07:19:54 (17056): 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
07:19:55 (17056): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:19:55 (17056): 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
07:38:47 (17056): C:/Windows/system32/cmd.exe exited; CPU time 1115.296875
07:38:47 (17056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 21930047 bytes.
Dumping objects ->
{3835277} normal block at 0x00000254184AB1C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000254184AB700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000025418484D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000025418484F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025418484E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000002541A006580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002541A01F4F0, 102 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) : {3835188} normal block at 0x000002541847F460, 8 bytes long.
 Data: <    T   > 00 00 80 18 54 02 00 00 
{3834570} normal block at 0x000002541A01F230, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002541847F0A0, 8 bytes long.
 Data: <p&#218;F T   > 70 DA 46 18 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002541847E0E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025418476200, 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 0x0000025418486530, 16 bytes long.
 Data: <&#232;kH T           > E8 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025418485F40, 16 bytes long.
 Data: <&#192;kH T           > C0 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025418480150, 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 0x0000025418485CC0, 16 bytes long.
 Data: < kH T           > 98 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025418485D60, 16 bytes long.
 Data: <pkH T           > 70 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025418485B80, 16 bytes long.
 Data: <HkH T           > 48 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000254184860D0, 16 bytes long.
 Data: < kH T           > 20 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000254184850E0, 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 0x0000025418486710, 16 bytes long.
 Data: <&#200;&#245;F T           > C8 F5 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000254184802D0, 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 0x00000254184864E0, 16 bytes long.
 Data: <&#160;&#245;F T           > A0 F5 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025418486490, 16 bytes long.
 Data: <x&#245;F T           > 78 F5 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025418486300, 16 bytes long.
 Data: <P&#245;F T           > 50 F5 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025418485FE0, 16 bytes long.
 Data: <(&#245;F T           > 28 F5 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025418486120, 16 bytes long.
 Data: < &#245;F T           > 00 F5 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025418486080, 16 bytes long.
 Data: <&#216;&#244;F T           > D8 F4 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025418480930, 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 0x0000025418486030, 16 bytes long.
 Data: <&#176;&#244;F T           > B0 F4 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002541846F4B0, 320 bytes long.
 Data: <0`H T   0	H T   > 30 60 48 18 54 02 00 00 30 09 48 18 54 02 00 00 
{276} normal block at 0x0000025418485950, 16 bytes long.
 Data: < kH T           > 00 6B 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000254184859A0, 16 bytes long.
 Data: <&#216;jH T           > D8 6A 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025418480450, 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 0x0000025418485B30, 16 bytes long.
 Data: <&#176;jH T           > B0 6A 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002541847FFD0, 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 0x0000025418485A90, 16 bytes long.
 Data: <&#248;iH T           > F8 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000254184867B0, 16 bytes long.
 Data: <&#208;iH T           > D0 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025418485C70, 16 bytes long.
 Data: <&#168;iH T           > A8 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025418485AE0, 16 bytes long.
 Data: < iH T           > 80 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025418485C20, 16 bytes long.
 Data: <XiH T           > 58 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025418486440, 16 bytes long.
 Data: <0iH T           > 30 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000254184863F0, 16 bytes long.
 Data: <&#240;LH T           > F0 4C 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025418484CF0, 40 bytes long.
 Data: <&#240;cH T    e  T   > F0 63 48 18 54 02 00 00 80 65 00 1A 54 02 00 00 
{262} normal block at 0x0000025418486760, 16 bytes long.
 Data: < iH T           > 10 69 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025418486670, 16 bytes long.
 Data: <&#232;hH T           > E8 68 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000254184807B0, 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 0x00000254184861C0, 16 bytes long.
 Data: <&#192;hH T           > C0 68 48 18 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000254184868C0, 992 bytes long.
 Data: <&#192;aH T   &#176; H T   > C0 61 48 18 54 02 00 00 B0 07 48 18 54 02 00 00 
{94} normal block at 0x0000025418480750, 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 0x000002541847EE20, 16 bytes long.
 Data: <`&#232;F T           > 60 E8 46 18 54 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002541846E860, 40 bytes long.
 Data: < &#238;G T   P H T   > 20 EE 47 18 54 02 00 00 50 07 48 18 54 02 00 00 
{71} normal block at 0x000002541847EFB0, 16 bytes long.
 Data: < &#234; 9&#246;           > 80 EA 1F 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002541847F8C0, 16 bytes long.
 Data: <@&#233; 9&#246;           > 40 E9 1F 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002541847F410, 16 bytes long.
 Data: <&#248;W 9&#246;           > F8 57 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002541847F640, 16 bytes long.
 Data: <&#216;W 9&#246;           > D8 57 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002541847F5F0, 16 bytes long.
 Data: <P  9&#246;           > 50 04 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002541847F500, 16 bytes long.
 Data: <0  9&#246;           > 30 04 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002541847F050, 16 bytes long.
 Data: <&#224;  9&#246;           > E0 02 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002541847FA50, 16 bytes long.
 Data: <   9&#246;           > 10 04 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002541847EDD0, 16 bytes long.
 Data: <p  9&#246;           > 70 04 1C 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002541847F870, 16 bytes long.
 Data: < &#192; 9&#246;           > 18 C0 1A 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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