Task 38677791

Name test_56-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND8245_0
Workunit 31619647
Created 26 Oct 2026, 15:25:20 UTC
Sent 26 Oct 2026, 15:25:23 UTC
Report deadline 31 Oct 2026, 15:25:23 UTC
Received 26 Oct 2026, 16:26:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 29 min 51 sec
CPU time 27 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,738.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.11 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:56:48 (9944): wrapper (7.9.26016): starting
15:56:48 (9944): 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
15:56:49 (9944): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:49 (9944): 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\12\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\12\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
16:25:33 (9944): C:/Windows/system32/cmd.exe exited; CPU time 1626.906250
16:25:33 (9944): 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: 26701075 bytes.
Dumping objects ->
{3835306} normal block at 0x000001FD64B2C570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001FD62DD4640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001FD62DD4560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001FD62DD4BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001FD62DD4B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001FD64B778D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001FD64B8F020, 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) : {3835217} normal block at 0x000001FD62DD0150, 8 bytes long.
 Data: <  *c&#253;   > 00 00 2A 63 FD 01 00 00 
{3834571} normal block at 0x000001FD64B8E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001FD62DD0380, 8 bytes long.
 Data: < &#164;&#184;d&#253;   > 10 A4 B8 64 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FD62DD0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD62DC6230, 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 0x000001FD62DD5240, 16 bytes long.
 Data: <&#232;c&#221;b&#253;           > E8 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD62DD5970, 16 bytes long.
 Data: <&#192;c&#221;b&#253;           > C0 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD62DCEA30, 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 0x000001FD62DD5B00, 16 bytes long.
 Data: < c&#221;b&#253;           > 98 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD62DD5920, 16 bytes long.
 Data: <pc&#221;b&#253;           > 70 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD62DD5C90, 16 bytes long.
 Data: <Hc&#221;b&#253;           > 48 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD62DD5880, 16 bytes long.
 Data: < c&#221;b&#253;           > 20 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD62DD4800, 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 0x000001FD62DD5D80, 16 bytes long.
 Data: <  &#220;b&#253;           > 08 8F DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD62DCEAF0, 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 0x000001FD62DD5100, 16 bytes long.
 Data: <&#224;&#142;&#220;b&#253;           > E0 8E DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD62DD55B0, 16 bytes long.
 Data: <&#184;&#142;&#220;b&#253;           > B8 8E DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD62DD5F60, 16 bytes long.
 Data: < &#142;&#220;b&#253;           > 90 8E DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD62DD5B50, 16 bytes long.
 Data: <h&#142;&#220;b&#253;           > 68 8E DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD62DD5FB0, 16 bytes long.
 Data: <@&#142;&#220;b&#253;           > 40 8E DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD62DD54C0, 16 bytes long.
 Data: < &#142;&#220;b&#253;           > 18 8E DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD62DCE970, 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 0x000001FD62DD5A10, 16 bytes long.
 Data: <&#240; &#220;b&#253;           > F0 8D DC 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD62DC8DF0, 320 bytes long.
 Data: < Z&#221;b&#253;   p&#233;&#220;b&#253;   > 10 5A DD 62 FD 01 00 00 70 E9 DC 62 FD 01 00 00 
{274} normal block at 0x000001FD62DD57E0, 16 bytes long.
 Data: < c&#221;b&#253;           > 00 63 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD62DD5C40, 16 bytes long.
 Data: <&#216;b&#221;b&#253;           > D8 62 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD62DCF210, 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 0x000001FD62DD51F0, 16 bytes long.
 Data: <&#176;b&#221;b&#253;           > B0 62 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD62DCEC70, 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 0x000001FD62DD5E70, 16 bytes long.
 Data: <&#248;a&#221;b&#253;           > F8 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD62DD5E20, 16 bytes long.
 Data: <&#208;a&#221;b&#253;           > D0 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD62DD5790, 16 bytes long.
 Data: <&#168;a&#221;b&#253;           > A8 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD62DD59C0, 16 bytes long.
 Data: < a&#221;b&#253;           > 80 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD62DD5290, 16 bytes long.
 Data: <Xa&#221;b&#253;           > 58 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD62DD5DD0, 16 bytes long.
 Data: <0a&#221;b&#253;           > 30 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD62DD51A0, 16 bytes long.
 Data: <&#208;E&#221;b&#253;           > D0 45 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD62DD45D0, 40 bytes long.
 Data: <&#160;Q&#221;b&#253;   &#208;x&#183;d&#253;   > A0 51 DD 62 FD 01 00 00 D0 78 B7 64 FD 01 00 00 
{260} normal block at 0x000001FD62DD56A0, 16 bytes long.
 Data: < a&#221;b&#253;           > 10 61 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD62DD5830, 16 bytes long.
 Data: <&#232;`&#221;b&#253;           > E8 60 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FD62DCEA90, 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 0x000001FD62DD58D0, 16 bytes long.
 Data: <&#192;`&#221;b&#253;           > C0 60 DD 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FD62DD60C0, 992 bytes long.
 Data: <&#208;X&#221;b&#253;    &#234;&#220;b&#253;   > D0 58 DD 62 FD 01 00 00 90 EA DC 62 FD 01 00 00 
{92} normal block at 0x000001FD62DCECD0, 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 0x000001FD62DCF5C0, 16 bytes long.
 Data: <`&#228;&#219;b&#253;           > 60 E4 DB 62 FD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FD62DBE460, 40 bytes long.
 Data: <&#192;&#245;&#220;b&#253;   &#208;&#236;&#220;b&#253;   > C0 F5 DC 62 FD 01 00 00 D0 EC DC 62 FD 01 00 00 
{69} normal block at 0x000001FD62DCFE80, 16 bytes long.
 Data: < &#234;&#222;&#201;&#246;           > 80 EA DE C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD62DCFFC0, 16 bytes long.
 Data: <@&#233;&#222;&#201;&#246;           > 40 E9 DE C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD62DD0100, 16 bytes long.
 Data: <&#248;W&#219;&#201;&#246;           > F8 57 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD62DD00B0, 16 bytes long.
 Data: <&#216;W&#219;&#201;&#246;           > D8 57 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD62DCF7A0, 16 bytes long.
 Data: <P &#219;&#201;&#246;           > 50 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD62DCF7F0, 16 bytes long.
 Data: <0 &#219;&#201;&#246;           > 30 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD62DCF660, 16 bytes long.
 Data: <&#224; &#219;&#201;&#246;           > E0 02 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD62DCFAC0, 16 bytes long.
 Data: <  &#219;&#201;&#246;           > 10 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD62DCFA70, 16 bytes long.
 Data: <p &#219;&#201;&#246;           > 70 04 DB C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD62DD0510, 16 bytes long.
 Data: < &#192;&#217;&#201;&#246;           > 18 C0 D9 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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