Task 38656377

Name test_252-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND6506_0
Workunit 31600106
Created 24 Oct 2026, 10:34:01 UTC
Sent 24 Oct 2026, 10:37:17 UTC
Report deadline 29 Oct 2026, 10:37:17 UTC
Received 24 Oct 2026, 12:15:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 55 min 31 sec
CPU time 51 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,956.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.45 MB
Peak swap size 9.25 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:21:35 (28496): wrapper (7.9.26016): starting
13:21:35 (28496): 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
13:21:38 (28496): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:21:38 (28496): 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\22\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\22\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
14:14:40 (28496): C:/Windows/system32/cmd.exe exited; CPU time 3067.968750
14:14:40 (28496): 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: 60272663 bytes.
Dumping objects ->
{3835467} normal block at 0x0000020494F05910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000020494F05830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000020494F05D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x0000020494F05C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000020494F057C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x0000020496D982F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x0000020496DAE1E0, 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) : {3835378} normal block at 0x0000020494EFEA80, 8 bytes long.
 Data: <  D&#149;    > 00 00 44 95 04 02 00 00 
{3834657} normal block at 0x0000020496DAE4A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020494EFEDA0, 8 bytes long.
 Data: <&#176;;&#240;&#148;    > B0 3B F0 94 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020494F00690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020494EF56A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020494F04DA0, 16 bytes long.
 Data: < U&#240;&#148;            > 98 55 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020494F04580, 16 bytes long.
 Data: <pU&#240;&#148;            > 70 55 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020494EFF020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020494F04760, 16 bytes long.
 Data: <HU&#240;&#148;            > 48 55 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020494F04BC0, 16 bytes long.
 Data: < U&#240;&#148;            > 20 55 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020494F045D0, 16 bytes long.
 Data: <&#248;T&#240;&#148;            > F8 54 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020494F04940, 16 bytes long.
 Data: <&#208;T&#240;&#148;            > D0 54 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020494F05D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020494F046C0, 16 bytes long.
 Data: < &#135;&#239;&#148;            > 98 87 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020494EFF140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020494F04E90, 16 bytes long.
 Data: <p&#135;&#239;&#148;            > 70 87 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020494F043A0, 16 bytes long.
 Data: <H&#135;&#239;&#148;            > 48 87 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020494F05160, 16 bytes long.
 Data: < &#135;&#239;&#148;            > 20 87 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020494F04A80, 16 bytes long.
 Data: <&#248;&#134;&#239;&#148;            > F8 86 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020494F051B0, 16 bytes long.
 Data: <&#208;&#134;&#239;&#148;            > D0 86 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020494F04C60, 16 bytes long.
 Data: <&#168;&#134;&#239;&#148;            > A8 86 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020494EFFCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020494F04B20, 16 bytes long.
 Data: < &#134;&#239;&#148;            > 80 86 EF 94 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020494EF8680, 320 bytes long.
 Data: < K&#240;&#148;    &#224;&#252;&#239;&#148;    > 20 4B F0 94 04 02 00 00 E0 FC EF 94 04 02 00 00 
{275} normal block at 0x0000020494F048F0, 16 bytes long.
 Data: <&#176;T&#240;&#148;            > B0 54 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020494F050C0, 16 bytes long.
 Data: < T&#240;&#148;            > 88 54 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020494EFEFC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020494F04300, 16 bytes long.
 Data: <`T&#240;&#148;            > 60 54 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020494EFFD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020494F04B70, 16 bytes long.
 Data: <&#168;S&#240;&#148;            > A8 53 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020494F04AD0, 16 bytes long.
 Data: < S&#240;&#148;            > 80 53 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020494F04D00, 16 bytes long.
 Data: <XS&#240;&#148;            > 58 53 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020494F04D50, 16 bytes long.
 Data: <0S&#240;&#148;            > 30 53 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020494F04800, 16 bytes long.
 Data: < S&#240;&#148;            > 08 53 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020494F04F80, 16 bytes long.
 Data: <&#224;R&#240;&#148;            > E0 52 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020494F04A30, 16 bytes long.
 Data: < &#212;&#238;&#148;            > 10 D4 EE 94 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020494EED410, 40 bytes long.
 Data: <0J&#240;&#148;    &#240;&#130;&#217;&#150;    > 30 4A F0 94 04 02 00 00 F0 82 D9 96 04 02 00 00 
{261} normal block at 0x0000020494F048A0, 16 bytes long.
 Data: <&#192;R&#240;&#148;            > C0 52 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020494F04990, 16 bytes long.
 Data: < R&#240;&#148;            > 98 52 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020494EFF2C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020494F04530, 16 bytes long.
 Data: <pR&#240;&#148;            > 70 52 F0 94 04 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020494F05270, 992 bytes long.
 Data: <0E&#240;&#148;    &#192;&#242;&#239;&#148;    > 30 45 F0 94 04 02 00 00 C0 F2 EF 94 04 02 00 00 
{93} normal block at 0x0000020494EFFC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020494EFE1C0, 16 bytes long.
 Data: <&#192;&#229;&#238;&#148;            > C0 E5 EE 94 04 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020494EEE5C0, 40 bytes long.
 Data: <&#192;&#225;&#239;&#148;     &#252;&#239;&#148;    > C0 E1 EF 94 04 02 00 00 80 FC EF 94 04 02 00 00 
{70} normal block at 0x0000020494EFED00, 16 bytes long.
 Data: < &#234;&#233;&#244;&#247;           > 80 EA E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020494EFECB0, 16 bytes long.
 Data: <@&#233;&#233;&#244;&#247;           > 40 E9 E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020494EFE0D0, 16 bytes long.
 Data: <&#248;W&#230;&#244;&#247;           > F8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020494EFEB70, 16 bytes long.
 Data: <&#216;W&#230;&#244;&#247;           > D8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020494EFEDF0, 16 bytes long.
 Data: <P &#230;&#244;&#247;           > 50 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020494EFE760, 16 bytes long.
 Data: <0 &#230;&#244;&#247;           > 30 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020494EFE080, 16 bytes long.
 Data: <&#224; &#230;&#244;&#247;           > E0 02 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020494EFED50, 16 bytes long.
 Data: <  &#230;&#244;&#247;           > 10 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020494EFE170, 16 bytes long.
 Data: <p &#230;&#244;&#247;           > 70 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020494EFE5D0, 16 bytes long.
 Data: < &#192;&#228;&#244;&#247;           > 18 C0 E4 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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