Task 38686646

Name test_9-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND7788_0
Workunit 31628071
Created 28 Oct 2026, 3:41:26 UTC
Sent 28 Oct 2026, 3:41:32 UTC
Report deadline 2 Nov 2026, 3:41:32 UTC
Received 28 Oct 2026, 17:40:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 1 hours 47 min 2 sec
CPU time 1 hours 45 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,740.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.49 MB
Peak swap size 11.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:54:28 (7572): wrapper (7.9.26016): starting
16:54:28 (7572): 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
16:54:29 (7572): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:54:29 (7572): 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\18\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\18\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
18:40:20 (7572): C:/Windows/system32/cmd.exe exited; CPU time 6326.687500
18:40:20 (7572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 97911331 bytes.
Dumping objects ->
{3835466} normal block at 0x000001AB4E9F4EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x000001AB4E9F4E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x000001AB4E9F51B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x000001AB4E9F50D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x000001AB4E9F5140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x000001AB5079B750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x000001AB507F3760, 180 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) : {3835377} normal block at 0x000001AB4E9EEF40, 8 bytes long.
 Data: <  &#240;N&#171;   > 00 00 F0 4E AB 01 00 00 
{3834659} normal block at 0x000001AB507F3850, 180 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 0x000001AB4E9EF490, 8 bytes long.
 Data: <0H P&#171;   > 30 48 7F 50 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AB4E9F1410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AB4E9E63A0, 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 0x000001AB4E9F5E30, 16 bytes long.
 Data: <hg&#159;N&#171;           > 68 67 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AB4E9F5FC0, 16 bytes long.
 Data: <@g&#159;N&#171;           > 40 67 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AB4E9EFCE0, 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 0x000001AB4E9F5D90, 16 bytes long.
 Data: < g&#159;N&#171;           > 18 67 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AB4E9F6150, 16 bytes long.
 Data: <&#240;f&#159;N&#171;           > F0 66 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AB4E9F5C50, 16 bytes long.
 Data: <&#200;f&#159;N&#171;           > C8 66 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AB4E9F5F70, 16 bytes long.
 Data: <&#160;f&#159;N&#171;           > A0 66 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AB4E9F4F10, 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 0x000001AB4E9F5610, 16 bytes long.
 Data: < &#182;&#157;N&#171;           > 08 B6 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AB4E9F06A0, 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 0x000001AB4E9F5A70, 16 bytes long.
 Data: <&#224;&#181;&#157;N&#171;           > E0 B5 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AB4E9F5CF0, 16 bytes long.
 Data: <&#184;&#181;&#157;N&#171;           > B8 B5 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AB4E9F5750, 16 bytes long.
 Data: < &#181;&#157;N&#171;           > 90 B5 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AB4E9F5930, 16 bytes long.
 Data: <h&#181;&#157;N&#171;           > 68 B5 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AB4E9F5D40, 16 bytes long.
 Data: <@&#181;&#157;N&#171;           > 40 B5 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AB4E9F5C00, 16 bytes long.
 Data: < &#181;&#157;N&#171;           > 18 B5 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AB4E9F0460, 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 0x000001AB4E9F5570, 16 bytes long.
 Data: <&#240;&#180;&#157;N&#171;           > F0 B4 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AB4E9DB4F0, 320 bytes long.
 Data: <pU&#159;N&#171;   ` &#159;N&#171;   > 70 55 9F 4E AB 01 00 00 60 04 9F 4E AB 01 00 00 
{274} normal block at 0x000001AB4E9F5520, 16 bytes long.
 Data: < f&#159;N&#171;           > 80 66 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AB4E9F5F20, 16 bytes long.
 Data: <Xf&#159;N&#171;           > 58 66 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AB4E9EFBC0, 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 0x000001AB4E9F54D0, 16 bytes long.
 Data: <0f&#159;N&#171;           > 30 66 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AB4E9F0400, 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 0x000001AB4E9F5DE0, 16 bytes long.
 Data: <xe&#159;N&#171;           > 78 65 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AB4E9F5B10, 16 bytes long.
 Data: <Pe&#159;N&#171;           > 50 65 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AB4E9F55C0, 16 bytes long.
 Data: <(e&#159;N&#171;           > 28 65 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AB4E9F6100, 16 bytes long.
 Data: < e&#159;N&#171;           > 00 65 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AB4E9F63D0, 16 bytes long.
 Data: <&#216;d&#159;N&#171;           > D8 64 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AB4E9F5480, 16 bytes long.
 Data: <&#176;d&#159;N&#171;           > B0 64 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AB4E9F5BB0, 16 bytes long.
 Data: <pL&#159;N&#171;           > 70 4C 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AB4E9F4C70, 40 bytes long.
 Data: <&#176;[&#159;N&#171;   P&#183;yP&#171;   > B0 5B 9F 4E AB 01 00 00 50 B7 79 50 AB 01 00 00 
{260} normal block at 0x000001AB4E9F5CA0, 16 bytes long.
 Data: < d&#159;N&#171;           > 90 64 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AB4E9F58E0, 16 bytes long.
 Data: <hd&#159;N&#171;           > 68 64 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AB4E9EFC80, 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 0x000001AB4E9F5A20, 16 bytes long.
 Data: <@d&#159;N&#171;           > 40 64 9F 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AB4E9F6440, 992 bytes long.
 Data: < Z&#159;N&#171;    &#252;&#158;N&#171;   > 20 5A 9F 4E AB 01 00 00 80 FC 9E 4E AB 01 00 00 
{92} normal block at 0x000001AB4E9F03A0, 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 0x000001AB4E9EF580, 16 bytes long.
 Data: <p&#199;&#157;N&#171;           > 70 C7 9D 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001AB4E9DC770, 40 bytes long.
 Data: < &#245;&#158;N&#171;   &#160; &#159;N&#171;   > 80 F5 9E 4E AB 01 00 00 A0 03 9F 4E AB 01 00 00 
{69} normal block at 0x000001AB4E9EF7B0, 16 bytes long.
 Data: < &#234;&#254; &#247;           > 80 EA FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AB4E9EEC20, 16 bytes long.
 Data: <@&#233;&#254; &#247;           > 40 E9 FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AB4E9EEE00, 16 bytes long.
 Data: <&#248;W&#251; &#247;           > F8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AB4E9EF300, 16 bytes long.
 Data: <&#216;W&#251; &#247;           > D8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AB4E9EEBD0, 16 bytes long.
 Data: <P &#251; &#247;           > 50 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AB4E9EEEA0, 16 bytes long.
 Data: <0 &#251; &#247;           > 30 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AB4E9EEB80, 16 bytes long.
 Data: <&#224; &#251; &#247;           > E0 02 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AB4E9EF210, 16 bytes long.
 Data: <  &#251; &#247;           > 10 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AB4E9EF6C0, 16 bytes long.
 Data: <p &#251; &#247;           > 70 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AB4E9EEF90, 16 bytes long.
 Data: < &#192;&#249; &#247;           > 18 C0 F9 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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