Task 38682006

Name test_172-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND1659_0
Workunit 31623645
Created 27 Oct 2026, 6:12:02 UTC
Sent 27 Oct 2026, 6:12:05 UTC
Report deadline 1 Nov 2026, 6:12:05 UTC
Received 27 Oct 2026, 7:33:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 40 min 36 sec
CPU time 40 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.73 MB
Peak swap size 2.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
02:46:06 (36092): wrapper (7.9.26016): starting
02:46:06 (36092): 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
02:46:34 (36092): Library/usr/bin/tar.exe exited; CPU time 0.218750
02:46:34 (36092): 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\1\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\1\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
03:32:47 (36092): C:/Windows/system32/cmd.exe exited; CPU time 2436.625000
03:32:47 (36092): 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: 62646591 bytes.
Dumping objects ->
{3835277} normal block at 0x0000018AE0A1CEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000018AE0A1C810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000018AE0A1C5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000018AE0A1C730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000018AE0A1CF10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x0000018AE25BEA90, 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) : {3835189} normal block at 0x0000018AE09EC7C0, 8 bytes long.
 Data: <  &#230;&#224;&#138;   > 00 00 E6 E0 8A 01 00 00 
{3833987} normal block at 0x0000018AE09EC5E0, 8 bytes long.
 Data: <&#208;&#204;[&#226;&#138;   > D0 CC 5B E2 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x0000018AE09F3580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000018AE09E6AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x0000018AE09F8680, 16 bytes long.
 Data: < &#148;&#159;&#224;&#138;           > 08 94 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000018AE09F8360, 16 bytes long.
 Data: <&#224;&#147;&#159;&#224;&#138;           > E0 93 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000018AE09F1630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x0000018AE09F82C0, 16 bytes long.
 Data: <&#184;&#147;&#159;&#224;&#138;           > B8 93 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000018AE09F8BD0, 16 bytes long.
 Data: < &#147;&#159;&#224;&#138;           > 90 93 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000018AE09F85E0, 16 bytes long.
 Data: <h&#147;&#159;&#224;&#138;           > 68 93 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000018AE09F7EB0, 16 bytes long.
 Data: <@&#147;&#159;&#224;&#138;           > 40 93 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000018AE09F4BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x0000018AE09F8B80, 16 bytes long.
 Data: <8 &#158;&#224;&#138;           > 38 0B 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018AE09F1BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x0000018AE09F8A90, 16 bytes long.
 Data: <  &#158;&#224;&#138;           > 10 0B 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018AE09F8310, 16 bytes long.
 Data: <&#232; &#158;&#224;&#138;           > E8 0A 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018AE09F8A40, 16 bytes long.
 Data: <&#192; &#158;&#224;&#138;           > C0 0A 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018AE09F89F0, 16 bytes long.
 Data: <  &#158;&#224;&#138;           > 98 0A 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018AE09F8B30, 16 bytes long.
 Data: <p &#158;&#224;&#138;           > 70 0A 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018AE09F8900, 16 bytes long.
 Data: <H &#158;&#224;&#138;           > 48 0A 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018AE09F1870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x0000018AE09F7E10, 16 bytes long.
 Data: <  &#158;&#224;&#138;           > 20 0A 9E E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018AE09E0A20, 320 bytes long.
 Data: < ~&#159;&#224;&#138;   p &#159;&#224;&#138;   > 10 7E 9F E0 8A 01 00 00 70 18 9F E0 8A 01 00 00 
{289} normal block at 0x0000018AE09F88B0, 16 bytes long.
 Data: < &#147;&#159;&#224;&#138;           > 20 93 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018AE09F83B0, 16 bytes long.
 Data: <&#248;&#146;&#159;&#224;&#138;           > F8 92 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018AE09F1150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x0000018AE09F81D0, 16 bytes long.
 Data: <&#208;&#146;&#159;&#224;&#138;           > D0 92 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018AE09F1E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x0000018AE09F7D20, 16 bytes long.
 Data: < &#146;&#159;&#224;&#138;           > 18 92 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018AE09F8180, 16 bytes long.
 Data: <&#240;&#145;&#159;&#224;&#138;           > F0 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018AE09F8AE0, 16 bytes long.
 Data: <&#200;&#145;&#159;&#224;&#138;           > C8 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018AE09F8720, 16 bytes long.
 Data: <&#160;&#145;&#159;&#224;&#138;           > A0 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018AE09F8270, 16 bytes long.
 Data: <x&#145;&#159;&#224;&#138;           > 78 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018AE09F87C0, 16 bytes long.
 Data: <P&#145;&#159;&#224;&#138;           > 50 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018AE09F8630, 16 bytes long.
 Data: < F&#159;&#224;&#138;           > 00 46 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018AE09F4600, 40 bytes long.
 Data: <0&#134;&#159;&#224;&#138;    &#234;[&#226;&#138;   > 30 86 9F E0 8A 01 00 00 90 EA 5B E2 8A 01 00 00 
{275} normal block at 0x0000018AE09F7F50, 16 bytes long.
 Data: <0&#145;&#159;&#224;&#138;           > 30 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018AE09F8950, 16 bytes long.
 Data: < &#145;&#159;&#224;&#138;           > 08 91 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018AE09F18D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x0000018AE09F89A0, 16 bytes long.
 Data: <&#224; &#159;&#224;&#138;           > E0 90 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018AE09F90E0, 992 bytes long.
 Data: <&#160;&#137;&#159;&#224;&#138;   &#208; &#159;&#224;&#138;   > A0 89 9F E0 8A 01 00 00 D0 18 9F E0 8A 01 00 00 
{107} normal block at 0x0000018AE09F1C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x0000018AE09ECEF0, 16 bytes long.
 Data: <`J&#159;&#224;&#138;           > 60 4A 9F E0 8A 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000018AE09F4A60, 40 bytes long.
 Data: <&#240;&#206;&#158;&#224;&#138;   0 &#159;&#224;&#138;   > F0 CE 9E E0 8A 01 00 00 30 1C 9F E0 8A 01 00 00 
{84} normal block at 0x0000018AE09ECD60, 16 bytes long.
 Data: < &#234;p&#230;&#247;           > 80 EA 70 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000018AE09EC4F0, 16 bytes long.
 Data: <@&#233;p&#230;&#247;           > 40 E9 70 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018AE09EC630, 16 bytes long.
 Data: <&#248;Wm&#230;&#247;           > F8 57 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000018AE09ED030, 16 bytes long.
 Data: <&#216;Wm&#230;&#247;           > D8 57 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000018AE09ECCC0, 16 bytes long.
 Data: <P m&#230;&#247;           > 50 04 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000018AE09ED170, 16 bytes long.
 Data: <0 m&#230;&#247;           > 30 04 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000018AE09ECE50, 16 bytes long.
 Data: <&#224; m&#230;&#247;           > E0 02 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000018AE09ED0D0, 16 bytes long.
 Data: <  m&#230;&#247;           > 10 04 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000018AE09EC4A0, 16 bytes long.
 Data: <p m&#230;&#247;           > 70 04 6D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000018AE09EC720, 16 bytes long.
 Data: < &#192;k&#230;&#247;           > 18 C0 6B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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