Task 38668926

Name test_533-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND0638_0
Workunit 31611337
Created 25 Oct 2026, 13:08:21 UTC
Sent 25 Oct 2026, 13:08:27 UTC
Report deadline 30 Oct 2026, 13:08:27 UTC
Received 25 Oct 2026, 15:24:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643201
Run time 23 min 23 sec
CPU time 23 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,192.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.67 MB
Peak swap size 5.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:08:00 (15840): wrapper (7.9.26016): starting
15:08:00 (15840): 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
15:08:01 (15840): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:08:01 (15840): 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\1\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\1\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
16:22:58 (15840): C:/Windows/system32/cmd.exe exited; CPU time 1403.453125
16:22:58 (15840): 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: 88040847 bytes.
Dumping objects ->
{3835256} normal block at 0x000001B7D43ECFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001B7D27449B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001B7D2744940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001B7D2744470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001B7D2744860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001B7D4438470, 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) : {3835168} normal block at 0x000001B7D273F9E0, 8 bytes long.
 Data: <  &#192;&#210;&#183;   > 00 00 C0 D2 B7 01 00 00 
{3833957} normal block at 0x000001B7D273F580, 8 bytes long.
 Data: <&#160;I>&#212;&#183;   > A0 49 3E D4 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B7D2736770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B7D27374B0, 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 0x000001B7D2745750, 16 bytes long.
 Data: <&#200;ct&#210;&#183;           > C8 63 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7D2745070, 16 bytes long.
 Data: <&#160;ct&#210;&#183;           > A0 63 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7D27411E0, 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 0x000001B7D2745C50, 16 bytes long.
 Data: <xct&#210;&#183;           > 78 63 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7D2745250, 16 bytes long.
 Data: <Pct&#210;&#183;           > 50 63 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7D2745430, 16 bytes long.
 Data: <(ct&#210;&#183;           > 28 63 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7D2745A70, 16 bytes long.
 Data: < ct&#210;&#183;           > 00 63 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7D2744630, 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 0x000001B7D2745C00, 16 bytes long.
 Data: <&#168; s&#210;&#183;           > A8 9D 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7D2740520, 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 0x000001B7D2745340, 16 bytes long.
 Data: <  s&#210;&#183;           > 80 9D 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7D2745BB0, 16 bytes long.
 Data: <X s&#210;&#183;           > 58 9D 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7D2745570, 16 bytes long.
 Data: <0 s&#210;&#183;           > 30 9D 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7D27451B0, 16 bytes long.
 Data: <  s&#210;&#183;           > 08 9D 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7D2745CA0, 16 bytes long.
 Data: <&#224;&#156;s&#210;&#183;           > E0 9C 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7D2745200, 16 bytes long.
 Data: <&#184;&#156;s&#210;&#183;           > B8 9C 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7D27404C0, 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 0x000001B7D2745AC0, 16 bytes long.
 Data: < &#156;s&#210;&#183;           > 90 9C 73 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7D2739C90, 320 bytes long.
 Data: <&#192;Zt&#210;&#183;   &#192; t&#210;&#183;   > C0 5A 74 D2 B7 01 00 00 C0 04 74 D2 B7 01 00 00 
{274} normal block at 0x000001B7D2745520, 16 bytes long.
 Data: <&#224;bt&#210;&#183;           > E0 62 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7D27458E0, 16 bytes long.
 Data: <&#184;bt&#210;&#183;           > B8 62 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7D2740D60, 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 0x000001B7D2745B10, 16 bytes long.
 Data: < bt&#210;&#183;           > 90 62 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7D2740BE0, 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 0x000001B7D2745020, 16 bytes long.
 Data: <&#216;at&#210;&#183;           > D8 61 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7D2744F80, 16 bytes long.
 Data: <&#176;at&#210;&#183;           > B0 61 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7D2745160, 16 bytes long.
 Data: < at&#210;&#183;           > 88 61 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7D2745E30, 16 bytes long.
 Data: <`at&#210;&#183;           > 60 61 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7D2744FD0, 16 bytes long.
 Data: <8at&#210;&#183;           > 38 61 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7D2745DE0, 16 bytes long.
 Data: < at&#210;&#183;           > 10 61 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7D2745390, 16 bytes long.
 Data: <&#192;Et&#210;&#183;           > C0 45 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7D27445C0, 40 bytes long.
 Data: < St&#210;&#183;   p&#132;C&#212;&#183;   > 90 53 74 D2 B7 01 00 00 70 84 43 D4 B7 01 00 00 
{260} normal block at 0x000001B7D2745110, 16 bytes long.
 Data: <&#240;`t&#210;&#183;           > F0 60 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7D2745CF0, 16 bytes long.
 Data: <&#200;`t&#210;&#183;           > C8 60 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B7D2741180, 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 0x000001B7D2744F30, 16 bytes long.
 Data: <&#160;`t&#210;&#183;           > A0 60 74 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B7D27460A0, 992 bytes long.
 Data: <0Ot&#210;&#183;     t&#210;&#183;   > 30 4F 74 D2 B7 01 00 00 80 11 74 D2 B7 01 00 00 
{92} normal block at 0x000001B7D2740460, 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 0x000001B7D273FB70, 16 bytes long.
 Data: < &#223;r&#210;&#183;           > 90 DF 72 D2 B7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B7D272DF90, 40 bytes long.
 Data: <p&#251;s&#210;&#183;   ` t&#210;&#183;   > 70 FB 73 D2 B7 01 00 00 60 04 74 D2 B7 01 00 00 
{69} normal block at 0x000001B7D2740110, 16 bytes long.
 Data: < &#234;F7&#247;           > 80 EA 46 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7D2740020, 16 bytes long.
 Data: <@&#233;F7&#247;           > 40 E9 46 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7D2740200, 16 bytes long.
 Data: <&#248;WC7&#247;           > F8 57 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7D273F800, 16 bytes long.
 Data: <&#216;WC7&#247;           > D8 57 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7D273FDA0, 16 bytes long.
 Data: <P C7&#247;           > 50 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7D273F8F0, 16 bytes long.
 Data: <0 C7&#247;           > 30 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7D273FB20, 16 bytes long.
 Data: <&#224; C7&#247;           > E0 02 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7D273F760, 16 bytes long.
 Data: <  C7&#247;           > 10 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7D273F850, 16 bytes long.
 Data: <p C7&#247;           > 70 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7D27400C0, 16 bytes long.
 Data: < &#192;A7&#247;           > 18 C0 41 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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