Task 38662037

Name test_1201-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5477_1
Workunit 31605155
Created 24 Oct 2026, 16:52:50 UTC
Sent 24 Oct 2026, 16:58:07 UTC
Report deadline 29 Oct 2026, 16:58:07 UTC
Received 24 Oct 2026, 21:54:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 612622
Run time 1 hours 15 min 51 sec
CPU time 1 hours 9 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.00 MB
Peak swap size 9.99 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:12:38 (30996): wrapper (7.9.26016): starting
13:12:38 (30996): 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
13:12:41 (30996): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:12:41 (30996): 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\0\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\0\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
14:25:09 (30996): C:/Windows/system32/cmd.exe exited; CPU time 4140.250000
14:25:09 (30996): 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: 72253253 bytes.
Dumping objects ->
{3835283} normal block at 0x0000025298B01090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000025298B01640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000025298B00D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x0000025298B012C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000025298B00D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x0000025298BFD260, 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) : {3835195} normal block at 0x0000025296F7E760, 8 bytes long.
 Data: <  &#155; R   > 00 00 9B 98 52 02 00 00 
{3833979} normal block at 0x0000025296F7E0D0, 8 bytes long.
 Data: < &#230;&#176; R   > 90 E6 B0 98 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000025296F76450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000025296F841B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x0000025296F891E0, 16 bytes long.
 Data: <(&#164;&#248;&#150;R           > 28 A4 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025296F8A090, 16 bytes long.
 Data: < &#164;&#248;&#150;R           > 00 A4 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025296F82990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x0000025296F899B0, 16 bytes long.
 Data: <&#216;&#163;&#248;&#150;R           > D8 A3 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025296F89140, 16 bytes long.
 Data: <&#176;&#163;&#248;&#150;R           > B0 A3 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025296F89910, 16 bytes long.
 Data: < &#163;&#248;&#150;R           > 88 A3 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025296F89CD0, 16 bytes long.
 Data: <`&#163;&#248;&#150;R           > 60 A3 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025296F84940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x0000025296F893C0, 16 bytes long.
 Data: <HA&#248;&#150;R           > 48 41 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025296F82BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x0000025296F89D70, 16 bytes long.
 Data: < A&#248;&#150;R           > 20 41 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025296F89190, 16 bytes long.
 Data: <&#248;@&#248;&#150;R           > F8 40 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025296F89D20, 16 bytes long.
 Data: <&#208;@&#248;&#150;R           > D0 40 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025296F898C0, 16 bytes long.
 Data: <&#168;@&#248;&#150;R           > A8 40 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025296F89820, 16 bytes long.
 Data: < @&#248;&#150;R           > 80 40 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025296F896E0, 16 bytes long.
 Data: <X@&#248;&#150;R           > 58 40 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025296F82F30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{287} normal block at 0x0000025296F89410, 16 bytes long.
 Data: <0@&#248;&#150;R           > 30 40 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025296F84030, 320 bytes long.
 Data: < &#148;&#248;&#150;R   0/&#248;&#150;R   > 10 94 F8 96 52 02 00 00 30 2F F8 96 52 02 00 00 
{285} normal block at 0x0000025296F89960, 16 bytes long.
 Data: <@&#163;&#248;&#150;R           > 40 A3 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025296F89690, 16 bytes long.
 Data: < &#163;&#248;&#150;R           > 18 A3 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025296F829F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x0000025296F89780, 16 bytes long.
 Data: <&#240;&#162;&#248;&#150;R           > F0 A2 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025296F82630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x0000025296F89870, 16 bytes long.
 Data: <8&#162;&#248;&#150;R           > 38 A2 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025296F89640, 16 bytes long.
 Data: < &#162;&#248;&#150;R           > 10 A2 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025296F89730, 16 bytes long.
 Data: <&#232;&#161;&#248;&#150;R           > E8 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025296F89C30, 16 bytes long.
 Data: <&#192;&#161;&#248;&#150;R           > C0 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025296F89B90, 16 bytes long.
 Data: < &#161;&#248;&#150;R           > 98 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025296F895F0, 16 bytes long.
 Data: <p&#161;&#248;&#150;R           > 70 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025296F89AA0, 16 bytes long.
 Data: < K&#248;&#150;R           > 00 4B F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025296F84B00, 40 bytes long.
 Data: <&#160;&#154;&#248;&#150;R   `&#210;&#191; R   > A0 9A F8 96 52 02 00 00 60 D2 BF 98 52 02 00 00 
{271} normal block at 0x0000025296F895A0, 16 bytes long.
 Data: <P&#161;&#248;&#150;R           > 50 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025296F89FA0, 16 bytes long.
 Data: <(&#161;&#248;&#150;R           > 28 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025296F82270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x0000025296F89500, 16 bytes long.
 Data: < &#161;&#248;&#150;R           > 00 A1 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025296F8A100, 992 bytes long.
 Data: < &#149;&#248;&#150;R   p"&#248;&#150;R   > 00 95 F8 96 52 02 00 00 70 22 F8 96 52 02 00 00 
{103} normal block at 0x0000025296F82090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x0000025296F7DD10, 16 bytes long.
 Data: <&#176;I&#248;&#150;R           > B0 49 F8 96 52 02 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000025296F849B0, 40 bytes long.
 Data: < &#221;&#247;&#150;R     &#248;&#150;R   > 10 DD F7 96 52 02 00 00 90 20 F8 96 52 02 00 00 
{80} normal block at 0x0000025296F7DB80, 16 bytes long.
 Data: < &#234;&#243;,&#246;           > 80 EA F3 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000025296F7E670, 16 bytes long.
 Data: <@&#233;&#243;,&#246;           > 40 E9 F3 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025296F7E3F0, 16 bytes long.
 Data: <&#248;W&#240;,&#246;           > F8 57 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025296F7E620, 16 bytes long.
 Data: <&#216;W&#240;,&#246;           > D8 57 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025296F7D9A0, 16 bytes long.
 Data: <P &#240;,&#246;           > 50 04 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025296F7DD60, 16 bytes long.
 Data: <0 &#240;,&#246;           > 30 04 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025296F7E350, 16 bytes long.
 Data: <&#224; &#240;,&#246;           > E0 02 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025296F7DEF0, 16 bytes long.
 Data: <  &#240;,&#246;           > 10 04 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025296F7E210, 16 bytes long.
 Data: <p &#240;,&#246;           > 70 04 F0 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025296F7E4E0, 16 bytes long.
 Data: < &#192;&#238;,&#246;           > 18 C0 EE 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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