Task 38659441

Name test_417-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND9052_0
Workunit 31602988
Created 24 Oct 2026, 13:26:17 UTC
Sent 24 Oct 2026, 13:33:31 UTC
Report deadline 29 Oct 2026, 13:33:31 UTC
Received 24 Oct 2026, 14:18:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 22 min 33 sec
CPU time 20 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 33,165.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.45 MB
Peak swap size 8.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:56:28 (3676): wrapper (7.9.26016): starting
15:56:28 (3676): 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
15:56:29 (3676): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:29 (3676): 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 'D:\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 'D:\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
16:17:12 (3676): C:/Windows/system32/cmd.exe exited; CPU time 1235.156250
16:17:12 (3676): 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: 20602835 bytes.
Dumping objects ->
{3835278} normal block at 0x0000017BB2A19F70, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000017BB29F4A50, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000017BB29F4820, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x0000017BB29F4740, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000017BB29F4C80, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x0000017BB4764A00, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000017BB477F370, 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) : {3835189} normal block at 0x0000017BB29EDAF0, 8 bytes long.
 Data: <  &#149;&#178;{   > 00 00 95 B2 7B 01 00 00 
{3834567} normal block at 0x0000017BB477F580, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833962} normal block at 0x0000017BB29ED410, 8 bytes long.
 Data: < &#228;g&#180;{   > 00 E4 67 B4 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017BB29F1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017BB29E6370, 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 0x0000017BB29F54B0, 16 bytes long.
 Data: <xd&#159;&#178;{           > 78 64 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017BB29F5BE0, 16 bytes long.
 Data: <Pd&#159;&#178;{           > 50 64 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017BB29EF5D0, 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 0x0000017BB29F51E0, 16 bytes long.
 Data: <(d&#159;&#178;{           > 28 64 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017BB29F5730, 16 bytes long.
 Data: < d&#159;&#178;{           > 00 64 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017BB29F55A0, 16 bytes long.
 Data: <&#216;c&#159;&#178;{           > D8 63 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017BB29F59B0, 16 bytes long.
 Data: <&#176;c&#159;&#178;{           > B0 63 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017BB29F4BA0, 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 0x0000017BB29F5690, 16 bytes long.
 Data: < &#177; &#178;{           > 18 B1 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017BB29EF9F0, 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 0x0000017BB29F5870, 16 bytes long.
 Data: <&#240;&#176; &#178;{           > F0 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017BB29F5640, 16 bytes long.
 Data: <&#200;&#176; &#178;{           > C8 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017BB29F5F50, 16 bytes long.
 Data: <&#160;&#176; &#178;{           > A0 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017BB29F58C0, 16 bytes long.
 Data: <x&#176; &#178;{           > 78 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017BB29F5AF0, 16 bytes long.
 Data: <P&#176; &#178;{           > 50 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017BB29F5F00, 16 bytes long.
 Data: <(&#176; &#178;{           > 28 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017BB29EF6F0, 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 0x0000017BB29F5370, 16 bytes long.
 Data: < &#176; &#178;{           > 00 B0 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017BB29DB000, 320 bytes long.
 Data: <pS&#159;&#178;{   &#240;&#246;&#158;&#178;{   > 70 53 9F B2 7B 01 00 00 F0 F6 9E B2 7B 01 00 00 
{274} normal block at 0x0000017BB29F56E0, 16 bytes long.
 Data: < c&#159;&#178;{           > 90 63 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017BB29F5D70, 16 bytes long.
 Data: <hc&#159;&#178;{           > 68 63 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017BB29EEBB0, 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 0x0000017BB29F5E60, 16 bytes long.
 Data: <@c&#159;&#178;{           > 40 63 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017BB29EF450, 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 0x0000017BB29F5B90, 16 bytes long.
 Data: < b&#159;&#178;{           > 88 62 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017BB29F5320, 16 bytes long.
 Data: <`b&#159;&#178;{           > 60 62 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017BB29F5AA0, 16 bytes long.
 Data: <8b&#159;&#178;{           > 38 62 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017BB29F5550, 16 bytes long.
 Data: < b&#159;&#178;{           > 10 62 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017BB29F5EB0, 16 bytes long.
 Data: <&#232;a&#159;&#178;{           > E8 61 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017BB29F5E10, 16 bytes long.
 Data: <&#192;a&#159;&#178;{           > C0 61 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017BB29F5A50, 16 bytes long.
 Data: < H&#159;&#178;{           > 90 48 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017BB29F4890, 40 bytes long.
 Data: <PZ&#159;&#178;{    Jv&#180;{   > 50 5A 9F B2 7B 01 00 00 00 4A 76 B4 7B 01 00 00 
{260} normal block at 0x0000017BB29F5410, 16 bytes long.
 Data: <&#160;a&#159;&#178;{           > A0 61 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017BB29F5C30, 16 bytes long.
 Data: <xa&#159;&#178;{           > 78 61 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017BB29EEB50, 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 0x0000017BB29F5230, 16 bytes long.
 Data: <Pa&#159;&#178;{           > 50 61 9F B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017BB29F6150, 992 bytes long.
 Data: <0R&#159;&#178;{   P&#235;&#158;&#178;{   > 30 52 9F B2 7B 01 00 00 50 EB 9E B2 7B 01 00 00 
{92} normal block at 0x0000017BB29EECD0, 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 0x0000017BB29EDA50, 16 bytes long.
 Data: <P&#219; &#178;{           > 50 DB 9D B2 7B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000017BB29DDB50, 40 bytes long.
 Data: <P&#218;&#158;&#178;{   &#208;&#236;&#158;&#178;{   > 50 DA 9E B2 7B 01 00 00 D0 EC 9E B2 7B 01 00 00 
{69} normal block at 0x0000017BB29EDD70, 16 bytes long.
 Data: < &#234;J&#170;&#246;           > 80 EA 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017BB29ED9B0, 16 bytes long.
 Data: <@&#233;J&#170;&#246;           > 40 E9 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017BB29ED6E0, 16 bytes long.
 Data: <&#248;WG&#170;&#246;           > F8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017BB29ED910, 16 bytes long.
 Data: <&#216;WG&#170;&#246;           > D8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017BB29EDCD0, 16 bytes long.
 Data: <P G&#170;&#246;           > 50 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017BB29ED690, 16 bytes long.
 Data: <0 G&#170;&#246;           > 30 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017BB29ED000, 16 bytes long.
 Data: <&#224; G&#170;&#246;           > E0 02 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017BB29ED5F0, 16 bytes long.
 Data: <  G&#170;&#246;           > 10 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017BB29ED2D0, 16 bytes long.
 Data: <p G&#170;&#246;           > 70 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017BB29EDDC0, 16 bytes long.
 Data: < &#192;E&#170;&#246;           > 18 C0 45 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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