Task 38674796

Name test_131-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND2745_1
Workunit 31616775
Created 26 Oct 2026, 6:21:10 UTC
Sent 26 Oct 2026, 6:21:16 UTC
Report deadline 31 Oct 2026, 6:21:16 UTC
Received 26 Oct 2026, 9:58:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 47 min 30 sec
CPU time 1 hours 44 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.34 MB
Peak swap size 6.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:12:53 (12608): wrapper (7.9.26016): starting
04:12:53 (12608): 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
04:12:55 (12608): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:12:55 (12608): 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
05:57:37 (12608): C:/Windows/system32/cmd.exe exited; CPU time 6242.406250
05:57:37 (12608): 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: 77722583 bytes.
Dumping objects ->
{3835209} normal block at 0x000002C7138D6CE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000002C7138D69D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002C7138D66C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x000002C7138D6260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002C7138D6570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x000002C71552B9C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x000002C71558D770, 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) : {3835120} normal block at 0x000002C7138A5370, 8 bytes long.
 Data: <  &#134; &#199;   > 00 00 86 13 C7 02 00 00 
{3834523} normal block at 0x000002C71558E270, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002C7138A54B0, 8 bytes long.
 Data: < wX &#199;   > 00 77 58 15 C7 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002C7138B1C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C713895C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002C7138B3810, 16 bytes long.
 Data: < =&#139; &#199;           > 88 3D 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C7138B39F0, 16 bytes long.
 Data: <`=&#139; &#199;           > 60 3D 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C7138AC110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002C7138B33B0, 16 bytes long.
 Data: <8=&#139; &#199;           > 38 3D 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C7138B37C0, 16 bytes long.
 Data: < =&#139; &#199;           > 10 3D 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C7138B3540, 16 bytes long.
 Data: <&#232;<&#139; &#199;           > E8 3C 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C7138B2F00, 16 bytes long.
 Data: <&#192;<&#139; &#199;           > C0 3C 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C7138AA1A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002C7138B36D0, 16 bytes long.
 Data: < &#178;&#138; &#199;           > 88 B2 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C7138ABAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002C7138B39A0, 16 bytes long.
 Data: <`&#178;&#138; &#199;           > 60 B2 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C7138B3680, 16 bytes long.
 Data: <8&#178;&#138; &#199;           > 38 B2 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C7138B3770, 16 bytes long.
 Data: < &#178;&#138; &#199;           > 10 B2 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C7138B30E0, 16 bytes long.
 Data: <&#232;&#177;&#138; &#199;           > E8 B1 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C7138B2EB0, 16 bytes long.
 Data: <&#192;&#177;&#138; &#199;           > C0 B1 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C7138B3270, 16 bytes long.
 Data: < &#177;&#138; &#199;           > 98 B1 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C7138AB450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002C7138B2D70, 16 bytes long.
 Data: <p&#177;&#138; &#199;           > 70 B1 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C7138AB170, 320 bytes long.
 Data: <p-&#139; &#199;   P&#180;&#138; &#199;   > 70 2D 8B 13 C7 02 00 00 50 B4 8A 13 C7 02 00 00 
{268} normal block at 0x000002C7138B3180, 16 bytes long.
 Data: <&#160;<&#139; &#199;           > A0 3C 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C7138B3220, 16 bytes long.
 Data: <x<&#139; &#199;           > 78 3C 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C7138ABB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002C7138B3630, 16 bytes long.
 Data: <P<&#139; &#199;           > 50 3C 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C7138AC170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002C7138B2F50, 16 bytes long.
 Data: < ;&#139; &#199;           > 98 3B 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C7138B3450, 16 bytes long.
 Data: <p;&#139; &#199;           > 70 3B 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C7138B3310, 16 bytes long.
 Data: <H;&#139; &#199;           > 48 3B 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C7138B2AA0, 16 bytes long.
 Data: < ;&#139; &#199;           > 20 3B 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C7138B2C80, 16 bytes long.
 Data: <&#248;:&#139; &#199;           > F8 3A 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C7138B2C30, 16 bytes long.
 Data: <&#208;:&#139; &#199;           > D0 3A 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C7138B3130, 16 bytes long.
 Data: < &#165;&#138; &#199;           > 90 A5 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C7138AA590, 40 bytes long.
 Data: <01&#139; &#199;   &#192;&#185;R &#199;   > 30 31 8B 13 C7 02 00 00 C0 B9 52 15 C7 02 00 00 
{254} normal block at 0x000002C7138B2CD0, 16 bytes long.
 Data: <&#176;:&#139; &#199;           > B0 3A 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C7138B3720, 16 bytes long.
 Data: < :&#139; &#199;           > 88 3A 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002C7138ABB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002C7138B35E0, 16 bytes long.
 Data: <`:&#139; &#199;           > 60 3A 8B 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002C7138B3A60, 992 bytes long.
 Data: <&#224;5&#139; &#199;    &#187;&#138; &#199;   > E0 35 8B 13 C7 02 00 00 10 BB 8A 13 C7 02 00 00 
{86} normal block at 0x000002C7138ABFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002C7138A55A0, 16 bytes long.
 Data: <P&#167;&#138; &#199;           > 50 A7 8A 13 C7 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002C7138AA750, 40 bytes long.
 Data: <&#160;U&#138; &#199;   &#240;&#191;&#138; &#199;   > A0 55 8A 13 C7 02 00 00 F0 BF 8A 13 C7 02 00 00 
{63} normal block at 0x000002C7138A5960, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C7138A5FA0, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C7138A5780, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C7138A5500, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C7138A5CD0, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C7138A59B0, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C7138A5320, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002C7138A5B40, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002C7138A5910, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002C7138A60E0, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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