Task 38686013

Name test_692-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND3496_0
Workunit 31627462
Created 28 Oct 2026, 0:10:48 UTC
Sent 28 Oct 2026, 0:10:53 UTC
Report deadline 2 Nov 2026, 0:10:53 UTC
Received 28 Oct 2026, 0:43:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 29 min 43 sec
CPU time 29 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.41 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:12:50 (37164): wrapper (7.9.26016): starting
17:12:50 (37164): 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
17:12:51 (37164): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:12:51 (37164): 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 'E:\ProgramData\BOINC\slots\17\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 'E:\ProgramData\BOINC\slots\17\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
17:43:11 (37164): C:/Windows/system32/cmd.exe exited; CPU time 1783.406250
17:43:11 (37164): called boinc_finish(0)
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: 36335869 bytes.
Dumping objects ->
{3835207} normal block at 0x0000024FABD51410, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000024FABD51640, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000024FABD50990, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000024FABD50B50, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000024FABD50920, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x0000024FABDFC040, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x0000024FAA2F6B00, 8 bytes long.
 Data: <  +&#170;O   > 00 00 2B AA 4F 02 00 00 
{3833955} normal block at 0x0000024FAA2F6970, 8 bytes long.
 Data: <&#208;y&#222;&#171;O   > D0 79 DE AB 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024FAA2FFF00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024FAA2E5C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024FAA301210, 16 bytes long.
 Data: <&#216;70&#170;O           > D8 37 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024FAA301490, 16 bytes long.
 Data: <&#176;70&#170;O           > B0 37 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024FAA2FCC00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024FAA3011C0, 16 bytes long.
 Data: < 70&#170;O           > 88 37 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024FAA301990, 16 bytes long.
 Data: <`70&#170;O           > 60 37 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024FAA301440, 16 bytes long.
 Data: <870&#170;O           > 38 37 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024FAA3014E0, 16 bytes long.
 Data: < 70&#170;O           > 10 37 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024FAA2FB3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024FAA300EA0, 16 bytes long.
 Data: <&#232;[.&#170;O           > E8 5B 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024FAA2FD020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024FAA301DA0, 16 bytes long.
 Data: <&#192;[.&#170;O           > C0 5B 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024FAA301CB0, 16 bytes long.
 Data: < [.&#170;O           > 98 5B 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024FAA3012B0, 16 bytes long.
 Data: <p[.&#170;O           > 70 5B 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024FAA301C10, 16 bytes long.
 Data: <H[.&#170;O           > 48 5B 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024FAA301350, 16 bytes long.
 Data: < [.&#170;O           > 20 5B 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024FAA301940, 16 bytes long.
 Data: <&#248;Z.&#170;O           > F8 5A 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024FAA2FCFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024FAA3018F0, 16 bytes long.
 Data: <&#208;Z.&#170;O           > D0 5A 2E AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024FAA2E5AD0, 320 bytes long.
 Data: <&#240; 0&#170;O   &#192;&#207;/&#170;O   > F0 18 30 AA 4F 02 00 00 C0 CF 2F AA 4F 02 00 00 
{273} normal block at 0x0000024FAA3018A0, 16 bytes long.
 Data: <&#240;60&#170;O           > F0 36 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024FAA3013A0, 16 bytes long.
 Data: <&#200;60&#170;O           > C8 36 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024FAA2FCF00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024FAA300E50, 16 bytes long.
 Data: <&#160;60&#170;O           > A0 36 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024FAA2FCEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024FAA301030, 16 bytes long.
 Data: <&#232;50&#170;O           > E8 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024FAA3015D0, 16 bytes long.
 Data: <&#192;50&#170;O           > C0 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024FAA3017B0, 16 bytes long.
 Data: < 50&#170;O           > 98 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024FAA301170, 16 bytes long.
 Data: <p50&#170;O           > 70 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024FAA301B70, 16 bytes long.
 Data: <H50&#170;O           > 48 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024FAA301C60, 16 bytes long.
 Data: < 50&#170;O           > 20 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024FAA301300, 16 bytes long.
 Data: <&#160;&#180;/&#170;O           > A0 B4 2F AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024FAA2FB4A0, 40 bytes long.
 Data: <  0&#170;O   @&#192;&#223;&#171;O   > 00 13 30 AA 4F 02 00 00 40 C0 DF AB 4F 02 00 00 
{259} normal block at 0x0000024FAA300F90, 16 bytes long.
 Data: < 50&#170;O           > 00 35 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024FAA301B20, 16 bytes long.
 Data: <&#216;40&#170;O           > D8 34 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024FAA2FCF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024FAA301BC0, 16 bytes long.
 Data: <&#176;40&#170;O           > B0 34 30 AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024FAA3034B0, 992 bytes long.
 Data: <&#192; 0&#170;O   `&#207;/&#170;O   > C0 1B 30 AA 4F 02 00 00 60 CF 2F AA 4F 02 00 00 
{91} normal block at 0x0000024FAA2FCD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024FAA2F6AB0, 16 bytes long.
 Data: < &#184;/&#170;O           > 20 B8 2F AA 4F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024FAA2FB820, 40 bytes long.
 Data: <&#176;j/&#170;O    &#205;/&#170;O   > B0 6A 2F AA 4F 02 00 00 80 CD 2F AA 4F 02 00 00 
{68} normal block at 0x0000024FAA2F6C90, 16 bytes long.
 Data: < &#234;&#222;y&#246;           > 80 EA DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024FAA2F6650, 16 bytes long.
 Data: <@&#233;&#222;y&#246;           > 40 E9 DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024FAA2F64C0, 16 bytes long.
 Data: <&#248;W&#219;y&#246;           > F8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024FAA2F69C0, 16 bytes long.
 Data: <&#216;W&#219;y&#246;           > D8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024FAA2F66A0, 16 bytes long.
 Data: <P &#219;y&#246;           > 50 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024FAA2F6830, 16 bytes long.
 Data: <0 &#219;y&#246;           > 30 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024FAA2F7190, 16 bytes long.
 Data: <&#224; &#219;y&#246;           > E0 02 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024FAA2F65B0, 16 bytes long.
 Data: <  &#219;y&#246;           > 10 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024FAA2F6FB0, 16 bytes long.
 Data: <p &#219;y&#246;           > 70 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024FAA2F6F60, 16 bytes long.
 Data: < &#192;&#217;y&#246;           > 18 C0 D9 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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