Task 38688429

Name test_923-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND5800_0
Workunit 31629781
Created 28 Oct 2026, 13:52:24 UTC
Sent 28 Oct 2026, 13:52:31 UTC
Report deadline 2 Nov 2026, 13:52:31 UTC
Received 28 Oct 2026, 15:22:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 24 min 37 sec
CPU time 16 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.36 MB
Peak swap size 11.52 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:01:10 (14188): wrapper (7.9.26016): starting
11:01:10 (14188): 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
11:01:11 (14188): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:11 (14188): 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\13\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\13\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
11:20:17 (14188): C:/Windows/system32/cmd.exe exited; CPU time 1002.750000
11:20:17 (14188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 22663535 bytes.
Dumping objects ->
{3835525} normal block at 0x000001CC9BB44DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001CC9BB44B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001CC9BB44AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x000001CC9BB44C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001CC9BB44B90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x000001CC9D954600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000001CC9BBAA170, 140 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) : {3835436} normal block at 0x000001CC9BB40A80, 8 bytes long.
 Data: <   &#156;&#204;   > 00 00 19 9C CC 01 00 00 
{3834686} normal block at 0x000001CC9BBAAC00, 140 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 0x000001CC9BB40210, 8 bytes long.
 Data: <0&#191;&#182;&#155;&#204;   > 30 BF B6 9B CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CC9BB38800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CC9BB391B0, 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 0x000001CC9BB45970, 16 bytes long.
 Data: <&#232;g&#180;&#155;&#204;           > E8 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CC9BB45650, 16 bytes long.
 Data: <&#192;g&#180;&#155;&#204;           > C0 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CC9BB41130, 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 0x000001CC9BB456A0, 16 bytes long.
 Data: < g&#180;&#155;&#204;           > 98 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC9BB453D0, 16 bytes long.
 Data: <pg&#180;&#155;&#204;           > 70 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC9BB45A10, 16 bytes long.
 Data: <Hg&#180;&#155;&#204;           > 48 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CC9BB45C90, 16 bytes long.
 Data: < g&#180;&#155;&#204;           > 20 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CC9BB44F80, 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 0x000001CC9BB45790, 16 bytes long.
 Data: <&#216;&#234;&#178;&#155;&#204;           > D8 EA B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CC9BB40FB0, 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 0x000001CC9BB45290, 16 bytes long.
 Data: <&#176;&#234;&#178;&#155;&#204;           > B0 EA B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC9BB45E20, 16 bytes long.
 Data: < &#234;&#178;&#155;&#204;           > 88 EA B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CC9BB451F0, 16 bytes long.
 Data: <`&#234;&#178;&#155;&#204;           > 60 EA B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC9BB459C0, 16 bytes long.
 Data: <8&#234;&#178;&#155;&#204;           > 38 EA B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC9BB456F0, 16 bytes long.
 Data: < &#234;&#178;&#155;&#204;           > 10 EA B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC9BB45EC0, 16 bytes long.
 Data: <&#232;&#233;&#178;&#155;&#204;           > E8 E9 B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CC9BB41190, 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 0x000001CC9BB45BA0, 16 bytes long.
 Data: <&#192;&#233;&#178;&#155;&#204;           > C0 E9 B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CC9BB2E9C0, 320 bytes long.
 Data: <&#160;[&#180;&#155;&#204;     &#180;&#155;&#204;   > A0 5B B4 9B CC 01 00 00 90 11 B4 9B CC 01 00 00 
{274} normal block at 0x000001CC9BB45380, 16 bytes long.
 Data: < g&#180;&#155;&#204;           > 00 67 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CC9BB45510, 16 bytes long.
 Data: <&#216;f&#180;&#155;&#204;           > D8 66 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CC9BB419D0, 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 0x000001CC9BB45B50, 16 bytes long.
 Data: <&#176;f&#180;&#155;&#204;           > B0 66 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CC9BB41910, 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 0x000001CC9BB45C40, 16 bytes long.
 Data: <&#248;e&#180;&#155;&#204;           > F8 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CC9BB45880, 16 bytes long.
 Data: <&#208;e&#180;&#155;&#204;           > D0 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC9BB45920, 16 bytes long.
 Data: <&#168;e&#180;&#155;&#204;           > A8 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC9BB45AB0, 16 bytes long.
 Data: < e&#180;&#155;&#204;           > 80 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CC9BB46000, 16 bytes long.
 Data: <Xe&#180;&#155;&#204;           > 58 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CC9BB45100, 16 bytes long.
 Data: <0e&#180;&#155;&#204;           > 30 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CC9BB45D30, 16 bytes long.
 Data: <&#240;H&#180;&#155;&#204;           > F0 48 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CC9BB448F0, 40 bytes long.
 Data: <0]&#180;&#155;&#204;    F&#149; &#204;   > 30 5D B4 9B CC 01 00 00 00 46 95 9D CC 01 00 00 
{260} normal block at 0x000001CC9BB454C0, 16 bytes long.
 Data: < e&#180;&#155;&#204;           > 10 65 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CC9BB457E0, 16 bytes long.
 Data: <&#232;d&#180;&#155;&#204;           > E8 64 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CC9BB417F0, 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 0x000001CC9BB45F10, 16 bytes long.
 Data: <&#192;d&#180;&#155;&#204;           > C0 64 B4 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CC9BB464C0, 992 bytes long.
 Data: < _&#180;&#155;&#204;   &#240; &#180;&#155;&#204;   > 10 5F B4 9B CC 01 00 00 F0 17 B4 9B CC 01 00 00 
{92} normal block at 0x000001CC9BB414F0, 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 0x000001CC9BB40760, 16 bytes long.
 Data: <&#176;&#220;&#178;&#155;&#204;           > B0 DC B2 9B CC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CC9BB2DCB0, 40 bytes long.
 Data: <` &#180;&#155;&#204;   &#240; &#180;&#155;&#204;   > 60 07 B4 9B CC 01 00 00 F0 14 B4 9B CC 01 00 00 
{69} normal block at 0x000001CC9BB3FF90, 16 bytes long.
 Data: < &#234;&#195;&#150;&#246;           > 80 EA C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CC9BB408A0, 16 bytes long.
 Data: <@&#233;&#195;&#150;&#246;           > 40 E9 C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CC9BB40C60, 16 bytes long.
 Data: <&#248;W&#192;&#150;&#246;           > F8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CC9BB40800, 16 bytes long.
 Data: <&#216;W&#192;&#150;&#246;           > D8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC9BB40940, 16 bytes long.
 Data: <P &#192;&#150;&#246;           > 50 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC9BB40670, 16 bytes long.
 Data: <0 &#192;&#150;&#246;           > 30 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC9BB400D0, 16 bytes long.
 Data: <&#224; &#192;&#150;&#246;           > E0 02 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC9BB3FEA0, 16 bytes long.
 Data: <  &#192;&#150;&#246;           > 10 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CC9BB40440, 16 bytes long.
 Data: <p &#192;&#150;&#246;           > 70 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CC9BB40260, 16 bytes long.
 Data: < &#192;&#190;&#150;&#246;           > 18 C0 BE 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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