Task 38687988

Name test_876-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND1465_0
Workunit 31629358
Created 28 Oct 2026, 10:55:25 UTC
Sent 28 Oct 2026, 10:55:27 UTC
Report deadline 2 Nov 2026, 10:55:27 UTC
Received 28 Oct 2026, 13:00:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652372
Run time 54 min
CPU time 52 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,888.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 871.68 MB
Peak swap size 6.73 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:07:40 (3848): wrapper (7.9.26016): starting
13:07:40 (3848): 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
13:07:42 (3848): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:07:42 (3848): 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 'D:\ProgramData\BOINC\slots\8\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 'D:\ProgramData\BOINC\slots\8\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
14:00:30 (3848): C:/Windows/system32/cmd.exe exited; CPU time 3128.468750
14:00:30 (3848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 46922501 bytes.
Dumping objects ->
{3835551} normal block at 0x000001D98488C7B0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x000001D982B94B00, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x000001D982B949B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835518} normal block at 0x000001D982B94DA0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x000001D982B94860, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835476} normal block at 0x000001D9848D6440, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x000001D9848EEA60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835462} normal block at 0x000001D982B8F2F0, 8 bytes long.
 Data: <   &#131;&#217;   > 00 00 08 83 D9 01 00 00 
{3834687} normal block at 0x000001D9848EE6F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001D982B8ED50, 8 bytes long.
 Data: <@&#234;~&#132;&#217;   > 40 EA 7E 84 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D982B90C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D982B7EF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D982B958A0, 16 bytes long.
 Data: < e&#185;&#130;&#217;           > 98 65 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D982B96070, 16 bytes long.
 Data: <pe&#185;&#130;&#217;           > 70 65 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D982B904F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D982B95530, 16 bytes long.
 Data: <He&#185;&#130;&#217;           > 48 65 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D982B953F0, 16 bytes long.
 Data: < e&#185;&#130;&#217;           > 20 65 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D982B95A80, 16 bytes long.
 Data: <&#248;d&#185;&#130;&#217;           > F8 64 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D982B95490, 16 bytes long.
 Data: <&#208;d&#185;&#130;&#217;           > D0 64 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D982B94A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D982B95C10, 16 bytes long.
 Data: < &#181;&#183;&#130;&#217;           > 88 B5 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D982B8FA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D982B95DF0, 16 bytes long.
 Data: <`&#181;&#183;&#130;&#217;           > 60 B5 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D982B954E0, 16 bytes long.
 Data: <8&#181;&#183;&#130;&#217;           > 38 B5 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D982B95850, 16 bytes long.
 Data: < &#181;&#183;&#130;&#217;           > 10 B5 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D982B95940, 16 bytes long.
 Data: <&#232;&#180;&#183;&#130;&#217;           > E8 B4 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D982B95D50, 16 bytes long.
 Data: <&#192;&#180;&#183;&#130;&#217;           > C0 B4 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D982B95BC0, 16 bytes long.
 Data: < &#180;&#183;&#130;&#217;           > 98 B4 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D982B90610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D982B96200, 16 bytes long.
 Data: <p&#180;&#183;&#130;&#217;           > 70 B4 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D982B7B470, 320 bytes long.
 Data: < b&#185;&#130;&#217;     &#185;&#130;&#217;   > 00 62 B9 82 D9 01 00 00 10 06 B9 82 D9 01 00 00 
{278} normal block at 0x000001D982B96110, 16 bytes long.
 Data: <&#176;d&#185;&#130;&#217;           > B0 64 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D982B953A0, 16 bytes long.
 Data: < d&#185;&#130;&#217;           > 88 64 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D982B8FCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D982B95F30, 16 bytes long.
 Data: <`d&#185;&#130;&#217;           > 60 64 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D982B90490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D982B95AD0, 16 bytes long.
 Data: <&#168;c&#185;&#130;&#217;           > A8 63 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D982B958F0, 16 bytes long.
 Data: < c&#185;&#130;&#217;           > 80 63 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D982B95800, 16 bytes long.
 Data: <Xc&#185;&#130;&#217;           > 58 63 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D982B955D0, 16 bytes long.
 Data: <0c&#185;&#130;&#217;           > 30 63 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D982B95D00, 16 bytes long.
 Data: < c&#185;&#130;&#217;           > 08 63 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D982B95E90, 16 bytes long.
 Data: <&#224;b&#185;&#130;&#217;           > E0 62 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D982B95440, 16 bytes long.
 Data: < G&#185;&#130;&#217;           > 10 47 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D982B94710, 40 bytes long.
 Data: <@T&#185;&#130;&#217;   @d &#132;&#217;   > 40 54 B9 82 D9 01 00 00 40 64 8D 84 D9 01 00 00 
{264} normal block at 0x000001D982B95990, 16 bytes long.
 Data: <&#192;b&#185;&#130;&#217;           > C0 62 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D982B961B0, 16 bytes long.
 Data: < b&#185;&#130;&#217;           > 98 62 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D982B8FE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D982B95710, 16 bytes long.
 Data: <pb&#185;&#130;&#217;           > 70 62 B9 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D982B96270, 992 bytes long.
 Data: < W&#185;&#130;&#217;   0&#254;&#184;&#130;&#217;   > 10 57 B9 82 D9 01 00 00 30 FE B8 82 D9 01 00 00 
{96} normal block at 0x000001D982B8F770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D982B8EBC0, 16 bytes long.
 Data: <p&#193;&#183;&#130;&#217;           > 70 C1 B7 82 D9 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D982B7C170, 40 bytes long.
 Data: <&#192;&#235;&#184;&#130;&#217;   p&#247;&#184;&#130;&#217;   > C0 EB B8 82 D9 01 00 00 70 F7 B8 82 D9 01 00 00 
{73} normal block at 0x000001D982B8F520, 16 bytes long.
 Data: < &#234;s&#154;&#247;           > 80 EA 73 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D982B8EFD0, 16 bytes long.
 Data: <@&#233;s&#154;&#247;           > 40 E9 73 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D982B8F070, 16 bytes long.
 Data: <&#248;Wp&#154;&#247;           > F8 57 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D982B8F610, 16 bytes long.
 Data: <&#216;Wp&#154;&#247;           > D8 57 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D982B8E9E0, 16 bytes long.
 Data: <P p&#154;&#247;           > 50 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D982B8F5C0, 16 bytes long.
 Data: <0 p&#154;&#247;           > 30 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D982B8EB20, 16 bytes long.
 Data: <&#224; p&#154;&#247;           > E0 02 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D982B8ED00, 16 bytes long.
 Data: <  p&#154;&#247;           > 10 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D982B8E800, 16 bytes long.
 Data: <p p&#154;&#247;           > 70 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D982B8EA30, 16 bytes long.
 Data: < &#192;n&#154;&#247;           > 18 C0 6E 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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