Task 38658964

Name test_585-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND9440_0
Workunit 31602523
Created 24 Oct 2026, 13:11:14 UTC
Sent 24 Oct 2026, 13:17:34 UTC
Report deadline 29 Oct 2026, 13:17:34 UTC
Received 24 Oct 2026, 14:51:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 39 min 50 sec
CPU time 39 min 50 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 664.74 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>
10:05:28 (31080): wrapper (7.9.26016): starting
10:05:28 (31080): 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
10:07:15 (31080): Library/usr/bin/tar.exe exited; CPU time 0.046875
10:07:15 (31080): 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
10:51:26 (31080): C:/Windows/system32/cmd.exe exited; CPU time 2390.671875
10:51:26 (31080): 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: 65650639 bytes.
Dumping objects ->
{3835277} normal block at 0x00000179CFE8D380, 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 0x00000179CFE8D310, 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 0x00000179CFE8D0E0, 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 0x00000179CFE8CB30, 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 0x00000179CFE8D3F0, 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 0x00000179D19DBEF0, 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 0x00000179CFE5CD70, 8 bytes long.
 Data: <  &#158;&#209;y   > 00 00 9E D1 79 01 00 00 
{3833987} normal block at 0x00000179CFE5CCD0, 8 bytes long.
 Data: < &#216;&#182;&#209;y   > 90 D8 B6 D1 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x00000179CFE636D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x00000179CFE571A0, 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 0x00000179CFE68230, 16 bytes long.
 Data: < &#148;&#230;&#207;y           > 18 94 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000179CFE688C0, 16 bytes long.
 Data: <&#240;&#147;&#230;&#207;y           > F0 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000179CFE614C0, 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 0x00000179CFE683C0, 16 bytes long.
 Data: <&#200;&#147;&#230;&#207;y           > C8 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000179CFE687D0, 16 bytes long.
 Data: <&#160;&#147;&#230;&#207;y           > A0 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000179CFE686E0, 16 bytes long.
 Data: <x&#147;&#230;&#207;y           > 78 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000179CFE67EC0, 16 bytes long.
 Data: <P&#147;&#230;&#207;y           > 50 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000179CFE64AE0, 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 0x00000179CFE68A50, 16 bytes long.
 Data: <x &#229;&#207;y           > 78 81 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000179CFE61B80, 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 0x00000179CFE68370, 16 bytes long.
 Data: <P &#229;&#207;y           > 50 81 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000179CFE67E70, 16 bytes long.
 Data: <( &#229;&#207;y           > 28 81 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000179CFE67E20, 16 bytes long.
 Data: <  &#229;&#207;y           > 00 81 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000179CFE68730, 16 bytes long.
 Data: <&#216; &#229;&#207;y           > D8 80 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000179CFE68000, 16 bytes long.
 Data: <&#176; &#229;&#207;y           > B0 80 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000179CFE67DD0, 16 bytes long.
 Data: <  &#229;&#207;y           > 88 80 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000179CFE61EE0, 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 0x00000179CFE68050, 16 bytes long.
 Data: <` &#229;&#207;y           > 60 80 E5 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000179CFE58060, 320 bytes long.
 Data: <P &#230;&#207;y   &#224; &#230;&#207;y   > 50 80 E6 CF 79 01 00 00 E0 1E E6 CF 79 01 00 00 
{289} normal block at 0x00000179CFE67D30, 16 bytes long.
 Data: <0&#147;&#230;&#207;y           > 30 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000179CFE68460, 16 bytes long.
 Data: < &#147;&#230;&#207;y           > 08 93 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000179CFE61880, 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 0x00000179CFE68690, 16 bytes long.
 Data: <&#224;&#146;&#230;&#207;y           > E0 92 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000179CFE619A0, 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 0x00000179CFE68410, 16 bytes long.
 Data: <(&#146;&#230;&#207;y           > 28 92 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000179CFE682D0, 16 bytes long.
 Data: < &#146;&#230;&#207;y           > 00 92 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179CFE68320, 16 bytes long.
 Data: <&#216;&#145;&#230;&#207;y           > D8 91 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000179CFE68C80, 16 bytes long.
 Data: <&#176;&#145;&#230;&#207;y           > B0 91 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000179CFE68550, 16 bytes long.
 Data: < &#145;&#230;&#207;y           > 88 91 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000179CFE681E0, 16 bytes long.
 Data: <`&#145;&#230;&#207;y           > 60 91 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000179CFE68640, 16 bytes long.
 Data: < I&#230;&#207;y           > 20 49 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000179CFE64920, 40 bytes long.
 Data: <@&#134;&#230;&#207;y   &#240;&#190; &#209;y   > 40 86 E6 CF 79 01 00 00 F0 BE 9D D1 79 01 00 00 
{275} normal block at 0x00000179CFE68870, 16 bytes long.
 Data: <@&#145;&#230;&#207;y           > 40 91 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000179CFE68C30, 16 bytes long.
 Data: < &#145;&#230;&#207;y           > 18 91 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000179CFE61C40, 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 0x00000179CFE68A00, 16 bytes long.
 Data: <&#240; &#230;&#207;y           > F0 90 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000179CFE690F0, 992 bytes long.
 Data: < &#138;&#230;&#207;y   @ &#230;&#207;y   > 00 8A E6 CF 79 01 00 00 40 1C E6 CF 79 01 00 00 
{107} normal block at 0x00000179CFE61940, 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 0x00000179CFE5CC30, 16 bytes long.
 Data: <&#176;H&#230;&#207;y           > B0 48 E6 CF 79 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x00000179CFE648B0, 40 bytes long.
 Data: <0&#204;&#229;&#207;y   @ &#230;&#207;y   > 30 CC E5 CF 79 01 00 00 40 19 E6 CF 79 01 00 00 
{84} normal block at 0x00000179CFE5C870, 16 bytes long.
 Data: < &#234;&#145;k&#247;           > 80 EA 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000179CFE5C500, 16 bytes long.
 Data: <@&#233;&#145;k&#247;           > 40 E9 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000179CFE5D310, 16 bytes long.
 Data: <&#248;W&#142;k&#247;           > F8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000179CFE5CD20, 16 bytes long.
 Data: <&#216;W&#142;k&#247;           > D8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000179CFE5D130, 16 bytes long.
 Data: <P &#142;k&#247;           > 50 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000179CFE5C410, 16 bytes long.
 Data: <0 &#142;k&#247;           > 30 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000179CFE5C640, 16 bytes long.
 Data: <&#224; &#142;k&#247;           > E0 02 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000179CFE5D1D0, 16 bytes long.
 Data: <  &#142;k&#247;           > 10 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000179CFE5CAF0, 16 bytes long.
 Data: <p &#142;k&#247;           > 70 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000179CFE5CC80, 16 bytes long.
 Data: < &#192;&#140;k&#247;           > 18 C0 8C 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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