Task 38656760

Name test_530-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND0107_0
Workunit 31600464
Created 24 Oct 2026, 10:59:14 UTC
Sent 24 Oct 2026, 11:01:11 UTC
Report deadline 29 Oct 2026, 11:01:11 UTC
Received 24 Oct 2026, 11:42:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646373
Run time 32 min 46 sec
CPU time 29 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.98 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:09:10 (25064): wrapper (7.9.26016): starting
07:09:10 (25064): 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
07:09:11 (25064): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:09:11 (25064): 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
07:41:30 (25064): C:/Windows/system32/cmd.exe exited; CPU time 1798.015625
07:41:30 (25064): 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: 29190391 bytes.
Dumping objects ->
{3835514} normal block at 0x0000018649134860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000018649134780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x00000186491347F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x00000186491344E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000018649134BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000001864AE6A600, 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) : {3835426} normal block at 0x000001864912F3B0, 8 bytes long.
 Data: <  {I&#134;   > 00 00 7B 49 86 01 00 00 
{3833959} normal block at 0x000001864912EB90, 8 bytes long.
 Data: <PA&#236;J&#134;   > 50 41 EC 4A 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018649130E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018649126770, 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 0x0000018649135690, 16 bytes long.
 Data: <&#216;c I&#134;           > D8 63 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018649135B90, 16 bytes long.
 Data: <&#176;c I&#134;           > B0 63 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001864912FF10, 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 0x0000018649135870, 16 bytes long.
 Data: < c I&#134;           > 88 63 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018649135DC0, 16 bytes long.
 Data: <`c I&#134;           > 60 63 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018649135F50, 16 bytes long.
 Data: <8c I&#134;           > 38 63 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000186491355A0, 16 bytes long.
 Data: < c I&#134;           > 10 63 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000186491345C0, 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 0x0000018649135D70, 16 bytes long.
 Data: <&#216;  I&#134;           > D8 8D 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018649130150, 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 0x00000186491354B0, 16 bytes long.
 Data: <&#176;  I&#134;           > B0 8D 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018649135190, 16 bytes long.
 Data: <   I&#134;           > 88 8D 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018649135550, 16 bytes long.
 Data: <`  I&#134;           > 60 8D 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018649135AF0, 16 bytes long.
 Data: <8  I&#134;           > 38 8D 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000186491351E0, 16 bytes long.
 Data: <   I&#134;           > 10 8D 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018649135460, 16 bytes long.
 Data: <&#232;&#140; I&#134;           > E8 8C 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018649130030, 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 0x0000018649135BE0, 16 bytes long.
 Data: <&#192;&#140; I&#134;           > C0 8C 12 49 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018649128CC0, 320 bytes long.
 Data: <&#224;[ I&#134;   0  I&#134;   > E0 5B 13 49 86 01 00 00 30 00 13 49 86 01 00 00 
{275} normal block at 0x0000018649135A00, 16 bytes long.
 Data: <&#240;b I&#134;           > F0 62 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000186491358C0, 16 bytes long.
 Data: <&#200;b I&#134;           > C8 62 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001864912FDF0, 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 0x0000018649135CD0, 16 bytes long.
 Data: <&#160;b I&#134;           > A0 62 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001864912F610, 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 0x0000018649135320, 16 bytes long.
 Data: <&#232;a I&#134;           > E8 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000186491353C0, 16 bytes long.
 Data: <&#192;a I&#134;           > C0 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018649135370, 16 bytes long.
 Data: < a I&#134;           > 98 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186491357D0, 16 bytes long.
 Data: <pa I&#134;           > 70 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018649135C80, 16 bytes long.
 Data: <Ha I&#134;           > 48 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018649135410, 16 bytes long.
 Data: < a I&#134;           > 20 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018649135C30, 16 bytes long.
 Data: <&#208;H I&#134;           > D0 48 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000186491348D0, 40 bytes long.
 Data: <0\ I&#134;    &#166;&#230;J&#134;   > 30 5C 13 49 86 01 00 00 00 A6 E6 4A 86 01 00 00 
{261} normal block at 0x0000018649135730, 16 bytes long.
 Data: < a I&#134;           > 00 61 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018649135280, 16 bytes long.
 Data: <&#216;` I&#134;           > D8 60 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001864912FBB0, 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 0x00000186491356E0, 16 bytes long.
 Data: <&#176;` I&#134;           > B0 60 13 49 86 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000186491360B0, 992 bytes long.
 Data: <&#224;V I&#134;   &#176;&#251; I&#134;   > E0 56 13 49 86 01 00 00 B0 FB 12 49 86 01 00 00 
{93} normal block at 0x000001864912FE50, 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 0x000001864912E960, 16 bytes long.
 Data: <0&#199; I&#134;           > 30 C7 11 49 86 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001864911C730, 40 bytes long.
 Data: <`&#233; I&#134;   P&#254; I&#134;   > 60 E9 12 49 86 01 00 00 50 FE 12 49 86 01 00 00 
{70} normal block at 0x000001864912EC30, 16 bytes long.
 Data: < &#234;&#229;x&#246;           > 80 EA E5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001864912E780, 16 bytes long.
 Data: <@&#233;&#229;x&#246;           > 40 E9 E5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001864912EE60, 16 bytes long.
 Data: <&#248;W&#226;x&#246;           > F8 57 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001864912EBE0, 16 bytes long.
 Data: <&#216;W&#226;x&#246;           > D8 57 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001864912E8C0, 16 bytes long.
 Data: <P &#226;x&#246;           > 50 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001864912F130, 16 bytes long.
 Data: <0 &#226;x&#246;           > 30 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001864912EB40, 16 bytes long.
 Data: <&#224; &#226;x&#246;           > E0 02 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001864912EE10, 16 bytes long.
 Data: <  &#226;x&#246;           > 10 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001864912E870, 16 bytes long.
 Data: <p &#226;x&#246;           > 70 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001864912F310, 16 bytes long.
 Data: < &#192;&#224;x&#246;           > 18 C0 E0 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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