Task 38667809

Name test_26-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND4723_0
Workunit 31610399
Created 25 Oct 2026, 9:33:26 UTC
Sent 25 Oct 2026, 9:33:26 UTC
Report deadline 30 Oct 2026, 9:33:26 UTC
Received 25 Oct 2026, 10:50:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 39 min 55 sec
CPU time 39 min 55 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 660.74 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>
06:05:18 (9252): wrapper (7.9.26016): starting
06:05:18 (9252): 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
06:05:20 (9252): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:05:20 (9252): 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
06:50:16 (9252): C:/Windows/system32/cmd.exe exited; CPU time 2395.531250
06:50:16 (9252): 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: 64911229 bytes.
Dumping objects ->
{3835277} normal block at 0x0000018A3A90D290, 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 0x0000018A3A90CDC0, 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 0x0000018A3A90CF80, 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 0x0000018A3A90C7A0, 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 0x0000018A3A90D0D0, 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 0x0000018A3C48E910, 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 0x0000018A3A8DC860, 8 bytes long.
 Data: <  &#216;:&#138;   > 00 00 D8 3A 8A 01 00 00 
{3833987} normal block at 0x0000018A3A8DCC70, 8 bytes long.
 Data: <p&#221;H<&#138;   > 70 DD 48 3C 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x0000018A3A8E36C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000018A3A8D62F0, 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 0x0000018A3A8E7F00, 16 bytes long.
 Data: < &#148;&#142;:&#138;           > 08 94 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000018A3A8E86D0, 16 bytes long.
 Data: <&#224;&#147;&#142;:&#138;           > E0 93 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000018A3A8E1870, 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 0x0000018A3A8E7EB0, 16 bytes long.
 Data: <&#184;&#147;&#142;:&#138;           > B8 93 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000018A3A8E8630, 16 bytes long.
 Data: < &#147;&#142;:&#138;           > 90 93 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000018A3A8E7E10, 16 bytes long.
 Data: <h&#147;&#142;:&#138;           > 68 93 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000018A3A8E8270, 16 bytes long.
 Data: <@&#147;&#142;:&#138;           > 40 93 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000018A3A8E4D00, 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 0x0000018A3A8E88B0, 16 bytes long.
 Data: <h  :&#138;           > 68 81 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018A3A8E16F0, 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 0x0000018A3A8E8590, 16 bytes long.
 Data: <@  :&#138;           > 40 81 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018A3A8E8860, 16 bytes long.
 Data: <   :&#138;           > 18 81 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018A3A8E7DC0, 16 bytes long.
 Data: <&#240;  :&#138;           > F0 80 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018A3A8E84F0, 16 bytes long.
 Data: <&#200;  :&#138;           > C8 80 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018A3A8E7F50, 16 bytes long.
 Data: <&#160;  :&#138;           > A0 80 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018A3A8E8B80, 16 bytes long.
 Data: <x  :&#138;           > 78 80 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018A3A8E1810, 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 0x0000018A3A8E8B30, 16 bytes long.
 Data: <P  :&#138;           > 50 80 8D 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018A3A8D8050, 320 bytes long.
 Data: <0&#139;&#142;:&#138;     &#142;:&#138;   > 30 8B 8E 3A 8A 01 00 00 10 18 8E 3A 8A 01 00 00 
{289} normal block at 0x0000018A3A8E8810, 16 bytes long.
 Data: < &#147;&#142;:&#138;           > 20 93 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018A3A8E8BD0, 16 bytes long.
 Data: <&#248;&#146;&#142;:&#138;           > F8 92 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A3A8E17B0, 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 0x0000018A3A8E8AE0, 16 bytes long.
 Data: <&#208;&#146;&#142;:&#138;           > D0 92 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018A3A8E1AB0, 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 0x0000018A3A8E8220, 16 bytes long.
 Data: < &#146;&#142;:&#138;           > 18 92 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018A3A8E81D0, 16 bytes long.
 Data: <&#240;&#145;&#142;:&#138;           > F0 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018A3A8E7E60, 16 bytes long.
 Data: <&#200;&#145;&#142;:&#138;           > C8 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018A3A8E8A90, 16 bytes long.
 Data: <&#160;&#145;&#142;:&#138;           > A0 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A3A8E8400, 16 bytes long.
 Data: <x&#145;&#142;:&#138;           > 78 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018A3A8E8770, 16 bytes long.
 Data: <P&#145;&#142;:&#138;           > 50 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018A3A8E8C20, 16 bytes long.
 Data: <PG&#142;:&#138;           > 50 47 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018A3A8E4750, 40 bytes long.
 Data: < &#140;&#142;:&#138;    &#233;H<&#138;   > 20 8C 8E 3A 8A 01 00 00 10 E9 48 3C 8A 01 00 00 
{275} normal block at 0x0000018A3A8E82C0, 16 bytes long.
 Data: <0&#145;&#142;:&#138;           > 30 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018A3A8E8360, 16 bytes long.
 Data: < &#145;&#142;:&#138;           > 08 91 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018A3A8E1C90, 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 0x0000018A3A8E8900, 16 bytes long.
 Data: <&#224; &#142;:&#138;           > E0 90 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018A3A8E90E0, 992 bytes long.
 Data: < &#137;&#142;:&#138;     &#142;:&#138;   > 00 89 8E 3A 8A 01 00 00 90 1C 8E 3A 8A 01 00 00 
{107} normal block at 0x0000018A3A8E1A50, 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 0x0000018A3A8DC950, 16 bytes long.
 Data: <&#240;I&#142;:&#138;           > F0 49 8E 3A 8A 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000018A3A8E49F0, 40 bytes long.
 Data: <P&#201; :&#138;   P &#142;:&#138;   > 50 C9 8D 3A 8A 01 00 00 50 1A 8E 3A 8A 01 00 00 
{84} normal block at 0x0000018A3A8DCD10, 16 bytes long.
 Data: < &#234;&#133;&#236;&#246;           > 80 EA 85 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000018A3A8DCEA0, 16 bytes long.
 Data: <@&#233;&#133;&#236;&#246;           > 40 E9 85 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018A3A8DCB80, 16 bytes long.
 Data: <&#248;W&#130;&#236;&#246;           > F8 57 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000018A3A8DD2B0, 16 bytes long.
 Data: <&#216;W&#130;&#236;&#246;           > D8 57 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000018A3A8DC400, 16 bytes long.
 Data: <P &#130;&#236;&#246;           > 50 04 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000018A3A8DCDB0, 16 bytes long.
 Data: <0 &#130;&#236;&#246;           > 30 04 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000018A3A8DD210, 16 bytes long.
 Data: <&#224; &#130;&#236;&#246;           > E0 02 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000018A3A8DD1C0, 16 bytes long.
 Data: <  &#130;&#236;&#246;           > 10 04 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000018A3A8DCA40, 16 bytes long.
 Data: <p &#130;&#236;&#246;           > 70 04 82 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000018A3A8DD260, 16 bytes long.
 Data: < &#192; &#236;&#246;           > 18 C0 80 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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