Task 38659327

Name test_1386-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8690_0
Workunit 31602877
Created 24 Oct 2026, 13:23:02 UTC
Sent 24 Oct 2026, 15:13:29 UTC
Report deadline 29 Oct 2026, 15:13:29 UTC
Received 24 Oct 2026, 21:16:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 3 min 26 sec
CPU time 56 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.54 MB
Peak swap size 12.91 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:28:25 (31372): wrapper (7.9.26016): starting
10:28:25 (31372): 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
10:28:26 (31372): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:28:26 (31372): 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
11:28:28 (31372): C:/Windows/system32/cmd.exe exited; CPU time 3391.937500
11:28:28 (31372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 64776459 bytes.
Dumping objects ->
{3835871} normal block at 0x000001CDBACC5640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000001CDB8E154F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001CDB8E15AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000001CDB8E15A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000001CDB8E15870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000001CDBAC64DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000001CDB8E3B670, 120 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) : {3835782} normal block at 0x000001CDB8E0E520, 8 bytes long.
 Data: <  =&#185;&#205;   > 00 00 3D B9 CD 01 00 00 
{3834849} normal block at 0x000001CDB8E3AEF0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001CDB8E0E2F0, 8 bytes long.
 Data: <&#176;&#227;&#170;&#186;&#205;   > B0 E3 AA BA CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001CDB8E12AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CDB8E067F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001CDB8E17210, 16 bytes long.
 Data: <&#168;w&#225;&#184;&#205;           > A8 77 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CDB8E16B30, 16 bytes long.
 Data: < w&#225;&#184;&#205;           > 80 77 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CDB8E104C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001CDB8E16400, 16 bytes long.
 Data: <Xw&#225;&#184;&#205;           > 58 77 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDB8E16A40, 16 bytes long.
 Data: <0w&#225;&#184;&#205;           > 30 77 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CDB8E16860, 16 bytes long.
 Data: < w&#225;&#184;&#205;           > 08 77 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDB8E16630, 16 bytes long.
 Data: <&#224;v&#225;&#184;&#205;           > E0 76 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CDB8E15950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001CDB8E167C0, 16 bytes long.
 Data: <x`&#225;&#184;&#205;           > 78 60 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDB8E10CA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001CDB8E16C20, 16 bytes long.
 Data: <P`&#225;&#184;&#205;           > 50 60 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CDB8E17120, 16 bytes long.
 Data: <(`&#225;&#184;&#205;           > 28 60 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CDB8E16540, 16 bytes long.
 Data: < `&#225;&#184;&#205;           > 00 60 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDB8E163B0, 16 bytes long.
 Data: <&#216;_&#225;&#184;&#205;           > D8 5F E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CDB8E16900, 16 bytes long.
 Data: <&#176;_&#225;&#184;&#205;           > B0 5F E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDB8E16EF0, 16 bytes long.
 Data: < _&#225;&#184;&#205;           > 88 5F E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDB8E10C40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001CDB8E16720, 16 bytes long.
 Data: <`_&#225;&#184;&#205;           > 60 5F E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDB8E15F60, 320 bytes long.
 Data: < g&#225;&#184;&#205;   @ &#225;&#184;&#205;   > 20 67 E1 B8 CD 01 00 00 40 0C E1 B8 CD 01 00 00 
{281} normal block at 0x000001CDB8E16D60, 16 bytes long.
 Data: <&#192;v&#225;&#184;&#205;           > C0 76 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDB8E16EA0, 16 bytes long.
 Data: < v&#225;&#184;&#205;           > 98 76 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CDB8E10BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001CDB8E166D0, 16 bytes long.
 Data: <pv&#225;&#184;&#205;           > 70 76 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDB8E10A60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001CDB8E16950, 16 bytes long.
 Data: <&#184;u&#225;&#184;&#205;           > B8 75 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDB8E17030, 16 bytes long.
 Data: < u&#225;&#184;&#205;           > 90 75 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CDB8E16BD0, 16 bytes long.
 Data: <hu&#225;&#184;&#205;           > 68 75 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CDB8E16680, 16 bytes long.
 Data: <@u&#225;&#184;&#205;           > 40 75 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDB8E165E0, 16 bytes long.
 Data: < u&#225;&#184;&#205;           > 18 75 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDB8E169F0, 16 bytes long.
 Data: <&#240;t&#225;&#184;&#205;           > F0 74 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDB8E17080, 16 bytes long.
 Data: <&#224;X&#225;&#184;&#205;           > E0 58 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDB8E158E0, 40 bytes long.
 Data: < p&#225;&#184;&#205;   &#160;M&#198;&#186;&#205;   > 80 70 E1 B8 CD 01 00 00 A0 4D C6 BA CD 01 00 00 
{267} normal block at 0x000001CDB8E169A0, 16 bytes long.
 Data: <&#208;t&#225;&#184;&#205;           > D0 74 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDB8E16AE0, 16 bytes long.
 Data: <&#168;t&#225;&#184;&#205;           > A8 74 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CDB8E10A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001CDB8E16A90, 16 bytes long.
 Data: < t&#225;&#184;&#205;           > 80 74 E1 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDB8E17480, 992 bytes long.
 Data: < j&#225;&#184;&#205;     &#225;&#184;&#205;   > 90 6A E1 B8 CD 01 00 00 00 0A E1 B8 CD 01 00 00 
{99} normal block at 0x000001CDB8E10700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001CDB8E0DEE0, 16 bytes long.
 Data: <  &#224;&#184;&#205;           > 20 07 E0 B8 CD 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001CDB8E00720, 40 bytes long.
 Data: <&#224;&#222;&#224;&#184;&#205;     &#225;&#184;&#205;   > E0 DE E0 B8 CD 01 00 00 00 07 E1 B8 CD 01 00 00 
{76} normal block at 0x000001CDB8E0E7A0, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CDB8E0DE90, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CDB8E0E200, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CDB8E0E4D0, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CDB8E0DE40, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDB8E0E7F0, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDB8E0E2A0, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDB8E0DDF0, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDB8E0E110, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDB8E0E8E0, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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