Task 38688560

Name test_39-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND0061_0
Workunit 31629898
Created 28 Oct 2026, 14:47:28 UTC
Sent 28 Oct 2026, 14:47:32 UTC
Report deadline 2 Nov 2026, 14:47:32 UTC
Received 28 Oct 2026, 15:40:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 47 min 6 sec
CPU time 44 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.02 MB
Peak swap size 3.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:53:42 (13596): wrapper (7.9.26016): starting
10:53:42 (13596): 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
10:53:45 (13596): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:53:45 (13596): 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 'P:\BOINC\data\slots\5\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 'P:\BOINC\data\slots\5\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
11:40:35 (13596): C:/Windows/system32/cmd.exe exited; CPU time 2696.109375
11:40:35 (13596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 41061229 bytes.
Dumping objects ->
{3835191} normal block at 0x000001E39EFC5E70, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835180} normal block at 0x000001E3A0B25770, 32 bytes long.
 Data: <HOME=P:\BOINC\da> 48 4F 4D 45 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835169} normal block at 0x000001E3A0B25650, 32 bytes long.
 Data: <TMP=P:\BOINC\dat> 54 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835158} normal block at 0x000001E3A0B25950, 32 bytes long.
 Data: <TEMP=P:\BOINC\da> 54 45 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835147} normal block at 0x000001E3A0B255F0, 32 bytes long.
 Data: <TMPDIR=P:\BOINC\> 54 4D 50 44 49 52 3D 50 3A 5C 42 4F 49 4E 43 5C 
{3835116} normal block at 0x000001E39EFC5BD0, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001E39EF96D20, 8 bytes long.
 Data: <  &#247;&#158;&#227;   > 00 00 F7 9E E3 01 00 00 
{3833953} normal block at 0x000001E39EF96910, 8 bytes long.
 Data: < &#167;&#178;&#160;&#227;   > 90 A7 B2 A0 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E39EFA0190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E39EF8B070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001E39EFA1F90, 16 bytes long.
 Data: <&#216;7&#250;&#158;&#227;           > D8 37 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E39EFA1360, 16 bytes long.
 Data: <&#176;7&#250;&#158;&#227;           > B0 37 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E39EF9CD30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001E39EFA1F40, 16 bytes long.
 Data: < 7&#250;&#158;&#227;           > 88 37 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E39EFA1EF0, 16 bytes long.
 Data: <`7&#250;&#158;&#227;           > 60 37 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E39EFA1E50, 16 bytes long.
 Data: <87&#250;&#158;&#227;           > 38 37 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E39EFA1770, 16 bytes long.
 Data: < 7&#250;&#158;&#227;           > 10 37 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E39EF9B660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001E39EFA1720, 16 bytes long.
 Data: <X&#197;&#249;&#158;&#227;           > 58 C5 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E39EF9D570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001E39EFA1E00, 16 bytes long.
 Data: <0&#197;&#249;&#158;&#227;           > 30 C5 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E39EFA19F0, 16 bytes long.
 Data: < &#197;&#249;&#158;&#227;           > 08 C5 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E39EFA1630, 16 bytes long.
 Data: <&#224;&#196;&#249;&#158;&#227;           > E0 C4 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E39EFA1BD0, 16 bytes long.
 Data: <&#184;&#196;&#249;&#158;&#227;           > B8 C4 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E39EFA1590, 16 bytes long.
 Data: < &#196;&#249;&#158;&#227;           > 90 C4 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E39EFA1DB0, 16 bytes long.
 Data: <h&#196;&#249;&#158;&#227;           > 68 C4 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E39EF9CC10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001E39EFA1D10, 16 bytes long.
 Data: <@&#196;&#249;&#158;&#227;           > 40 C4 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E39EF9C440, 320 bytes long.
 Data: <  &#250;&#158;&#227;    &#204;&#249;&#158;&#227;   > 10 1D FA 9E E3 01 00 00 10 CC F9 9E E3 01 00 00 
{272} normal block at 0x000001E39EFA1860, 16 bytes long.
 Data: <&#240;6&#250;&#158;&#227;           > F0 36 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E39EFA1180, 16 bytes long.
 Data: <&#200;6&#250;&#158;&#227;           > C8 36 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E39EF9CB50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001E39EFA1A40, 16 bytes long.
 Data: <&#160;6&#250;&#158;&#227;           > A0 36 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E39EF9CA90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001E39EFA1810, 16 bytes long.
 Data: <&#232;5&#250;&#158;&#227;           > E8 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E39EFA14A0, 16 bytes long.
 Data: <&#192;5&#250;&#158;&#227;           > C0 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E39EFA1EA0, 16 bytes long.
 Data: < 5&#250;&#158;&#227;           > 98 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E39EFA15E0, 16 bytes long.
 Data: <p5&#250;&#158;&#227;           > 70 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E39EFA1130, 16 bytes long.
 Data: <H5&#250;&#158;&#227;           > 48 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E39EFA1CC0, 16 bytes long.
 Data: < 5&#250;&#158;&#227;           > 20 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E39EFA1950, 16 bytes long.
 Data: < &#181;&#249;&#158;&#227;           > 10 B5 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E39EF9B510, 40 bytes long.
 Data: <P &#250;&#158;&#227;   &#208;[&#252;&#158;&#227;   > 50 19 FA 9E E3 01 00 00 D0 5B FC 9E E3 01 00 00 
{258} normal block at 0x000001E39EFA1B80, 16 bytes long.
 Data: < 5&#250;&#158;&#227;           > 00 35 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E39EFA1FE0, 16 bytes long.
 Data: <&#216;4&#250;&#158;&#227;           > D8 34 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E39EF9D450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001E39EFA1C20, 16 bytes long.
 Data: <&#176;4&#250;&#158;&#227;           > B0 34 FA 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E39EFA34B0, 992 bytes long.
 Data: <  &#250;&#158;&#227;   P&#212;&#249;&#158;&#227;   > 20 1C FA 9E E3 01 00 00 50 D4 F9 9E E3 01 00 00 
{90} normal block at 0x000001E39EF9C9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001E39EF971D0, 16 bytes long.
 Data: <0&#180;&#249;&#158;&#227;           > 30 B4 F9 9E E3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E39EF9B430, 40 bytes long.
 Data: <&#208;q&#249;&#158;&#227;   &#208;&#201;&#249;&#158;&#227;   > D0 71 F9 9E E3 01 00 00 D0 C9 F9 9E E3 01 00 00 
{67} normal block at 0x000001E39EF96C80, 16 bytes long.
 Data: < &#234;[&#255;&#247;           > 80 EA 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E39EF97270, 16 bytes long.
 Data: <@&#233;[&#255;&#247;           > 40 E9 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E39EF96B90, 16 bytes long.
 Data: <&#248;WX&#255;&#247;           > F8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E39EF965F0, 16 bytes long.
 Data: <&#216;WX&#255;&#247;           > D8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E39EF967D0, 16 bytes long.
 Data: <P X&#255;&#247;           > 50 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E39EF968C0, 16 bytes long.
 Data: <0 X&#255;&#247;           > 30 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E39EF96F50, 16 bytes long.
 Data: <&#224; X&#255;&#247;           > E0 02 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E39EF96A00, 16 bytes long.
 Data: <  X&#255;&#247;           > 10 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E39EF96780, 16 bytes long.
 Data: <p X&#255;&#247;           > 70 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E39EF96CD0, 16 bytes long.
 Data: < &#192;V&#255;&#247;           > 18 C0 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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