Task 38675224

Name test_696-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND6789_0
Workunit 31617208
Created 26 Oct 2026, 7:39:30 UTC
Sent 26 Oct 2026, 7:39:35 UTC
Report deadline 31 Oct 2026, 7:39:35 UTC
Received 26 Oct 2026, 9:03:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 4 min 18 sec
CPU time 1 hours 0 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.29 MB
Peak swap size 9.74 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:00:05 (52296): wrapper (7.9.26016): starting
01:00:06 (52296): 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
01:00:08 (52296): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:00:08 (52296): 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
02:02:17 (52296): C:/Windows/system32/cmd.exe exited; CPU time 3648.312500
02:02:17 (52296): 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: 76769965 bytes.
Dumping objects ->
{3835195} normal block at 0x0000019D7F402A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000019D7F402B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000019D7F402FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000019D7D614860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000019D7D614CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000019D7F376AC0, 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) : {3835107} normal block at 0x0000019D7D60EA40, 8 bytes long.
 Data: <  &#158;}    > 00 00 9E 7D 9D 01 00 00 
{3833957} normal block at 0x0000019D7D60F440, 8 bytes long.
 Data: <&#192;&#166;c}    > C0 A6 63 7D 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019D7D610BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019D7D6069F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019D7D615C30, 16 bytes long.
 Data: <&#168;Ta}            > A8 54 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019D7D6155F0, 16 bytes long.
 Data: < Ta}            > 80 54 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019D7D60FC30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019D7D6158C0, 16 bytes long.
 Data: <XTa}            > 58 54 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019D7D615910, 16 bytes long.
 Data: <0Ta}            > 30 54 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019D7D615F50, 16 bytes long.
 Data: < Ta}            > 08 54 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019D7D615E60, 16 bytes long.
 Data: <&#224;Sa}            > E0 53 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019D7D614A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019D7D616040, 16 bytes long.
 Data: <x `}            > 78 8F 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019D7D60F810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019D7D616540, 16 bytes long.
 Data: <P `}            > 50 8F 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019D7D615640, 16 bytes long.
 Data: <( `}            > 28 8F 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019D7D615820, 16 bytes long.
 Data: <  `}            > 00 8F 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019D7D615B90, 16 bytes long.
 Data: <&#216;&#142;`}            > D8 8E 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019D7D615B40, 16 bytes long.
 Data: <&#176;&#142;`}            > B0 8E 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019D7D615870, 16 bytes long.
 Data: < &#142;`}            > 88 8E 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019D7D60F870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019D7D615AF0, 16 bytes long.
 Data: <`&#142;`}            > 60 8E 60 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019D7D608E60, 320 bytes long.
 Data: <&#240;Za}    p&#248;`}    > F0 5A 61 7D 9D 01 00 00 70 F8 60 7D 9D 01 00 00 
{274} normal block at 0x0000019D7D6164F0, 16 bytes long.
 Data: <&#192;Sa}            > C0 53 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019D7D6157D0, 16 bytes long.
 Data: < Sa}            > 98 53 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019D7D60FB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019D7D6159B0, 16 bytes long.
 Data: <pSa}            > 70 53 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019D7D60FB10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019D7D615730, 16 bytes long.
 Data: <&#184;Ra}            > B8 52 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019D7D615A00, 16 bytes long.
 Data: < Ra}            > 90 52 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019D7D615780, 16 bytes long.
 Data: <hRa}            > 68 52 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019D7D616360, 16 bytes long.
 Data: <@Ra}            > 40 52 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019D7D615E10, 16 bytes long.
 Data: < Ra}            > 18 52 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019D7D60EEA0, 16 bytes long.
 Data: <&#240;Qa}            > F0 51 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019D7D60EE50, 16 bytes long.
 Data: <&#192;Ea}            > C0 45 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019D7D6145C0, 40 bytes long.
 Data: <P&#238;`}    &#192;j7     > 50 EE 60 7D 9D 01 00 00 C0 6A 37 7F 9D 01 00 00 
{260} normal block at 0x0000019D7D60EDB0, 16 bytes long.
 Data: <&#208;Qa}            > D0 51 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019D7D60ECC0, 16 bytes long.
 Data: <&#168;Qa}            > A8 51 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019D7D60F930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019D7D60EC20, 16 bytes long.
 Data: < Qa}            > 80 51 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019D7D615180, 992 bytes long.
 Data: < &#236;`}    0&#249;`}    > 20 EC 60 7D 9D 01 00 00 30 F9 60 7D 9D 01 00 00 
{92} normal block at 0x0000019D7D60FA50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019D7D60F580, 16 bytes long.
 Data: <0Fa}            > 30 46 61 7D 9D 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019D7D614630, 40 bytes long.
 Data: < &#245;`}    P&#250;`}    > 80 F5 60 7D 9D 01 00 00 50 FA 60 7D 9D 01 00 00 
{69} normal block at 0x0000019D7D60EB80, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019D7D60E950, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019D7D60F3F0, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019D7D60ED60, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019D7D60F3A0, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019D7D60F300, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019D7D60E720, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019D7D60E9A0, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019D7D60EE00, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019D7D60F2B0, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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