Task 38669460

Name test_671-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND4866_0
Workunit 31611804
Created 25 Oct 2026, 14:38:48 UTC
Sent 25 Oct 2026, 14:38:52 UTC
Report deadline 30 Oct 2026, 14:38:52 UTC
Received 25 Oct 2026, 14:59:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626472
Run time 19 min 56 sec
CPU time 18 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 60,322.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.59 MB
Peak swap size 13.07 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:39:48 (31140): wrapper (7.9.26016): starting
15:39:48 (31140): 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
15:39:49 (31140): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:39:49 (31140): 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\32\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\32\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
15:58:55 (31140): C:/Windows/system32/cmd.exe exited; CPU time 1134.281250
15:58:55 (31140): 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: 29108675 bytes.
Dumping objects ->
{3835490} normal block at 0x0000023EAB39AB10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000023EAB39A9C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000023EAB39B670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x0000023EAB39AAA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000023EA9644D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x0000023EAB38AC80, 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) : {3835402} normal block at 0x0000023EA963DC40, 8 bytes long.
 Data: <   &#171;>   > 00 00 16 AB 3E 02 00 00 
{3833963} normal block at 0x0000023EA963E410, 8 bytes long.
 Data: <p&#235;q&#169;>   > 70 EB 71 A9 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023EA96416D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023EA9636890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023EA9646240, 16 bytes long.
 Data: <Xmd&#169;>           > 58 6D 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023EA9645ED0, 16 bytes long.
 Data: <0md&#169;>           > 30 6D 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023EA963F720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023EA96464C0, 16 bytes long.
 Data: < md&#169;>           > 08 6D 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023EA9645C00, 16 bytes long.
 Data: <&#224;ld&#169;>           > E0 6C 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023EA9645E80, 16 bytes long.
 Data: <&#184;ld&#169;>           > B8 6C 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023EA9645DE0, 16 bytes long.
 Data: < ld&#169;>           > 90 6C 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023EA96451E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023EA96468D0, 16 bytes long.
 Data: <&#232;&#233;b&#169;>           > E8 E9 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023EA963FD20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023EA9646920, 16 bytes long.
 Data: <&#192;&#233;b&#169;>           > C0 E9 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023EA9645FC0, 16 bytes long.
 Data: < &#233;b&#169;>           > 98 E9 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023EA9646470, 16 bytes long.
 Data: <p&#233;b&#169;>           > 70 E9 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023EA96467E0, 16 bytes long.
 Data: <H&#233;b&#169;>           > 48 E9 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023EA9646650, 16 bytes long.
 Data: < &#233;b&#169;>           > 20 E9 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023EA9645BB0, 16 bytes long.
 Data: <&#248;&#232;b&#169;>           > F8 E8 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023EA96402C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023EA9646290, 16 bytes long.
 Data: <&#208;&#232;b&#169;>           > D0 E8 62 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023EA962E8D0, 320 bytes long.
 Data: < bd&#169;>   &#192; d&#169;>   > 90 62 64 A9 3E 02 00 00 C0 02 64 A9 3E 02 00 00 
{277} normal block at 0x0000023EA9645A70, 16 bytes long.
 Data: <pld&#169;>           > 70 6C 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023EA9646420, 16 bytes long.
 Data: <Hld&#169;>           > 48 6C 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023EA963FB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023EA96465B0, 16 bytes long.
 Data: < ld&#169;>           > 20 6C 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023EA9640080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023EA96469C0, 16 bytes long.
 Data: <hkd&#169;>           > 68 6B 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023EA9646600, 16 bytes long.
 Data: <@kd&#169;>           > 40 6B 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023EA9645C50, 16 bytes long.
 Data: < kd&#169;>           > 18 6B 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023EA9646380, 16 bytes long.
 Data: <&#240;jd&#169;>           > F0 6A 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023EA9646790, 16 bytes long.
 Data: <&#200;jd&#169;>           > C8 6A 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023EA9646330, 16 bytes long.
 Data: <&#160;jd&#169;>           > A0 6A 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023EA96463D0, 16 bytes long.
 Data: < Pd&#169;>           > 20 50 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023EA9645020, 40 bytes long.
 Data: <&#208;cd&#169;>    &#172;8&#171;>   > D0 63 64 A9 3E 02 00 00 80 AC 38 AB 3E 02 00 00 
{263} normal block at 0x0000023EA9646740, 16 bytes long.
 Data: < jd&#169;>           > 80 6A 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023EA9645F70, 16 bytes long.
 Data: <Xjd&#169;>           > 58 6A 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023EA963F600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023EA9645B10, 16 bytes long.
 Data: <0jd&#169;>           > 30 6A 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023EA9646A30, 992 bytes long.
 Data: < [d&#169;>    &#246;c&#169;>   > 10 5B 64 A9 3E 02 00 00 00 F6 63 A9 3E 02 00 00 
{95} normal block at 0x0000023EA963FA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023EA963DDD0, 16 bytes long.
 Data: < Qd&#169;>           > 00 51 64 A9 3E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023EA9645100, 40 bytes long.
 Data: <&#208;&#221;c&#169;>    &#250;c&#169;>   > D0 DD 63 A9 3E 02 00 00 80 FA 63 A9 3E 02 00 00 
{72} normal block at 0x0000023EA963DD30, 16 bytes long.
 Data: < &#234; &#184;&#246;           > 80 EA 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023EA963D920, 16 bytes long.
 Data: <@&#233; &#184;&#246;           > 40 E9 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023EA963DE20, 16 bytes long.
 Data: <&#248;W&#254;&#183;&#246;           > F8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023EA963E5A0, 16 bytes long.
 Data: <&#216;W&#254;&#183;&#246;           > D8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023EA963DA10, 16 bytes long.
 Data: <P &#254;&#183;&#246;           > 50 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023EA963E640, 16 bytes long.
 Data: <0 &#254;&#183;&#246;           > 30 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023EA963D7E0, 16 bytes long.
 Data: <&#224; &#254;&#183;&#246;           > E0 02 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023EA963DBF0, 16 bytes long.
 Data: <  &#254;&#183;&#246;           > 10 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023EA963DAB0, 16 bytes long.
 Data: <p &#254;&#183;&#246;           > 70 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023EA963E0F0, 16 bytes long.
 Data: < &#192;&#252;&#183;&#246;           > 18 C0 FC B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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