Task 38685473

Name test_859-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND2317_0
Workunit 31626939
Created 27 Oct 2026, 21:14:40 UTC
Sent 27 Oct 2026, 21:14:48 UTC
Report deadline 1 Nov 2026, 21:14:48 UTC
Received 27 Oct 2026, 21:49:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 33 min 41 sec
CPU time 31 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.57 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:16:59 (38628): wrapper (7.9.26016): starting
14:16:59 (38628): 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
14:17:01 (38628): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:17:01 (38628): 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 'E:\ProgramData\BOINC\slots\17\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 'E:\ProgramData\BOINC\slots\17\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
14:48:59 (38628): C:/Windows/system32/cmd.exe exited; CPU time 1881.359375
14:48:59 (38628): 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: 38368381 bytes.
Dumping objects ->
{3835207} normal block at 0x000001E356B70C30, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001E356B71640, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001E356B70BC0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x000001E356B70840, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001E356B70E60, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000001E356C62000, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000001E354F87A90, 8 bytes long.
 Data: <   V&#227;   > 00 00 9D 56 E3 01 00 00 
{3833955} normal block at 0x000001E354F880D0, 8 bytes long.
 Data: < #&#204;V&#227;   > 90 23 CC 56 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E354F8D4E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E354F7B130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E354F920A0, 16 bytes long.
 Data: < G&#249;T&#227;           > 98 47 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E354F92FA0, 16 bytes long.
 Data: <pG&#249;T&#227;           > 70 47 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E354F8E030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E354F92F50, 16 bytes long.
 Data: <HG&#249;T&#227;           > 48 47 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E354F92BE0, 16 bytes long.
 Data: < G&#249;T&#227;           > 20 47 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E354F921E0, 16 bytes long.
 Data: <&#248;F&#249;T&#227;           > F8 46 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E354F92140, 16 bytes long.
 Data: <&#208;F&#249;T&#227;           > D0 46 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E354F8C3D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E354F92C30, 16 bytes long.
 Data: <&#248;&#209;&#248;T&#227;           > F8 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E354F8DF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E354F92AF0, 16 bytes long.
 Data: <&#208;&#209;&#248;T&#227;           > D0 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E354F923C0, 16 bytes long.
 Data: <&#168;&#209;&#248;T&#227;           > A8 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E354F92870, 16 bytes long.
 Data: < &#209;&#248;T&#227;           > 80 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E354F92780, 16 bytes long.
 Data: <X&#209;&#248;T&#227;           > 58 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E354F92730, 16 bytes long.
 Data: <0&#209;&#248;T&#227;           > 30 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E354F929B0, 16 bytes long.
 Data: < &#209;&#248;T&#227;           > 08 D1 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E354F8E270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E354F92E60, 16 bytes long.
 Data: <&#224;&#208;&#248;T&#227;           > E0 D0 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E354F8D0E0, 320 bytes long.
 Data: <`.&#249;T&#227;   p&#226;&#248;T&#227;   > 60 2E F9 54 E3 01 00 00 70 E2 F8 54 E3 01 00 00 
{273} normal block at 0x000001E354F92370, 16 bytes long.
 Data: <&#176;F&#249;T&#227;           > B0 46 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E354F927D0, 16 bytes long.
 Data: < F&#249;T&#227;           > 88 46 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E354F8D7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E354F92A00, 16 bytes long.
 Data: <`F&#249;T&#227;           > 60 46 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E354F8E1B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E354F926E0, 16 bytes long.
 Data: <&#168;E&#249;T&#227;           > A8 45 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E354F92640, 16 bytes long.
 Data: < E&#249;T&#227;           > 80 45 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E354F925A0, 16 bytes long.
 Data: <XE&#249;T&#227;           > 58 45 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E354F92FF0, 16 bytes long.
 Data: <0E&#249;T&#227;           > 30 45 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E354F92E10, 16 bytes long.
 Data: < E&#249;T&#227;           > 08 45 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E354F92320, 16 bytes long.
 Data: <&#224;D&#249;T&#227;           > E0 44 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E354F92960, 16 bytes long.
 Data: < &#198;&#248;T&#227;           > 00 C6 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E354F8C600, 40 bytes long.
 Data: <`)&#249;T&#227;     &#198;V&#227;   > 60 29 F9 54 E3 01 00 00 00 20 C6 56 E3 01 00 00 
{259} normal block at 0x000001E354F92AA0, 16 bytes long.
 Data: <&#192;D&#249;T&#227;           > C0 44 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E354F92D20, 16 bytes long.
 Data: < D&#249;T&#227;           > 98 44 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E354F8E390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E354F92550, 16 bytes long.
 Data: <pD&#249;T&#227;           > 70 44 F9 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E354F94470, 992 bytes long.
 Data: <P%&#249;T&#227;    &#227;&#248;T&#227;   > 50 25 F9 54 E3 01 00 00 90 E3 F8 54 E3 01 00 00 
{91} normal block at 0x000001E354F8DEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E354F877C0, 16 bytes long.
 Data: <&#240;&#194;&#248;T&#227;           > F0 C2 F8 54 E3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E354F8C2F0, 40 bytes long.
 Data: <&#192;w&#248;T&#227;   &#176;&#222;&#248;T&#227;   > C0 77 F8 54 E3 01 00 00 B0 DE F8 54 E3 01 00 00 
{68} normal block at 0x000001E354F87C20, 16 bytes long.
 Data: < &#234;&#222;y&#246;           > 80 EA DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E354F87BD0, 16 bytes long.
 Data: <@&#233;&#222;y&#246;           > 40 E9 DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E354F87900, 16 bytes long.
 Data: <&#248;W&#219;y&#246;           > F8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E354F873B0, 16 bytes long.
 Data: <&#216;W&#219;y&#246;           > D8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E354F87310, 16 bytes long.
 Data: <P &#219;y&#246;           > 50 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E354F881C0, 16 bytes long.
 Data: <0 &#219;y&#246;           > 30 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E354F87FE0, 16 bytes long.
 Data: <&#224; &#219;y&#246;           > E0 02 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E354F879F0, 16 bytes long.
 Data: <  &#219;y&#246;           > 10 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E354F874F0, 16 bytes long.
 Data: <p &#219;y&#246;           > 70 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E354F87CC0, 16 bytes long.
 Data: < &#192;&#217;y&#246;           > 18 C0 D9 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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