Task 38659322

Name test_1381-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6490_0
Workunit 31602872
Created 24 Oct 2026, 13:22:51 UTC
Sent 24 Oct 2026, 15:13:28 UTC
Report deadline 29 Oct 2026, 15:13:28 UTC
Received 24 Oct 2026, 16:25:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 3 min 30 sec
CPU time 56 min 51 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 749.36 MB
Peak swap size 12.92 GB
Peak disk usage 3.44 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:22:43 (18880): wrapper (7.9.26016): starting
09:22:43 (18880): 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
09:22:45 (18880): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:22:45 (18880): 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
10:22:51 (18880): C:/Windows/system32/cmd.exe exited; CPU time 3411.718750
10:22:51 (18880): 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: 64839819 bytes.
Dumping objects ->
{3835871} normal block at 0x0000024FA8D6ECE0, 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 0x0000024FA8C967B0, 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 0x0000024FA8C96DD0, 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 0x0000024FA8C96D60, 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 0x0000024FA8C96CF0, 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 0x0000024FAA9C8ED0, 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 0x0000024FAA8D21E0, 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 0x0000024FA8C8E6B0, 8 bytes long.
 Data: <  	&#169;O   > 00 00 09 A9 4F 02 00 00 
{3834849} normal block at 0x0000024FAA8D2360, 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 0x0000024FA8C8E160, 8 bytes long.
 Data: <&#208;\&#162;&#170;O   > D0 5C A2 AA 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000024FA8C926F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000024FA8C87330, 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 0x0000024FA8C97970, 16 bytes long.
 Data: < &#134;&#201;&#168;O           > 88 86 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024FA8C974C0, 16 bytes long.
 Data: <`&#134;&#201;&#168;O           > 60 86 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024FA8C901C0, 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 0x0000024FA8C978D0, 16 bytes long.
 Data: <8&#134;&#201;&#168;O           > 38 86 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024FA8C97880, 16 bytes long.
 Data: < &#134;&#201;&#168;O           > 10 86 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024FA8C97BA0, 16 bytes long.
 Data: <&#232;&#133;&#201;&#168;O           > E8 85 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024FA8C972E0, 16 bytes long.
 Data: <&#192;&#133;&#201;&#168;O           > C0 85 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024FA8C969E0, 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 0x0000024FA8C97CE0, 16 bytes long.
 Data: < &#251;&#199;&#168;O           > 08 FB C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024FA8C90580, 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 0x0000024FA8C977E0, 16 bytes long.
 Data: <&#224;&#250;&#199;&#168;O           > E0 FA C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024FA8C976A0, 16 bytes long.
 Data: <&#184;&#250;&#199;&#168;O           > B8 FA C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024FA8C97A60, 16 bytes long.
 Data: < &#250;&#199;&#168;O           > 90 FA C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024FA8C97470, 16 bytes long.
 Data: <h&#250;&#199;&#168;O           > 68 FA C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024FA8C97790, 16 bytes long.
 Data: <@&#250;&#199;&#168;O           > 40 FA C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024FA8C97C40, 16 bytes long.
 Data: < &#250;&#199;&#168;O           > 18 FA C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024FA8C90A00, 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 0x0000024FA8C97420, 16 bytes long.
 Data: <&#240;&#249;&#199;&#168;O           > F0 F9 C7 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024FA8C7F9F0, 320 bytes long.
 Data: < t&#201;&#168;O     &#201;&#168;O   > 20 74 C9 A8 4F 02 00 00 00 0A C9 A8 4F 02 00 00 
{281} normal block at 0x0000024FA8C97290, 16 bytes long.
 Data: <&#160;&#133;&#201;&#168;O           > A0 85 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024FA8C97650, 16 bytes long.
 Data: <x&#133;&#201;&#168;O           > 78 85 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024FA8C907C0, 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 0x0000024FA8C975B0, 16 bytes long.
 Data: <P&#133;&#201;&#168;O           > 50 85 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024FA8C909A0, 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 0x0000024FA8C97240, 16 bytes long.
 Data: < &#132;&#201;&#168;O           > 98 84 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024FA8C97740, 16 bytes long.
 Data: <p&#132;&#201;&#168;O           > 70 84 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024FA8C98000, 16 bytes long.
 Data: <H&#132;&#201;&#168;O           > 48 84 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024FA8C97DD0, 16 bytes long.
 Data: < &#132;&#201;&#168;O           > 20 84 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024FA8C973D0, 16 bytes long.
 Data: <&#248;&#131;&#201;&#168;O           > F8 83 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024FA8C98050, 16 bytes long.
 Data: <&#208;&#131;&#201;&#168;O           > D0 83 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024FA8C976F0, 16 bytes long.
 Data: <&#176;n&#201;&#168;O           > B0 6E C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024FA8C96EB0, 40 bytes long.
 Data: <&#240;v&#201;&#168;O   &#208;&#142;&#156;&#170;O   > F0 76 C9 A8 4F 02 00 00 D0 8E 9C AA 4F 02 00 00 
{267} normal block at 0x0000024FA8C97A10, 16 bytes long.
 Data: <&#176;&#131;&#201;&#168;O           > B0 83 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024FA8C97510, 16 bytes long.
 Data: < &#131;&#201;&#168;O           > 88 83 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024FA8C90460, 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 0x0000024FA8C97B50, 16 bytes long.
 Data: <`&#131;&#201;&#168;O           > 60 83 C9 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024FA8C98360, 992 bytes long.
 Data: <P{&#201;&#168;O   ` &#201;&#168;O   > 50 7B C9 A8 4F 02 00 00 60 04 C9 A8 4F 02 00 00 
{99} normal block at 0x0000024FA8C90760, 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 0x0000024FA8C8DCB0, 16 bytes long.
 Data: <  &#200;&#168;O           > 20 07 C8 A8 4F 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000024FA8C80720, 40 bytes long.
 Data: <&#176;&#220;&#200;&#168;O   ` &#201;&#168;O   > B0 DC C8 A8 4F 02 00 00 60 07 C9 A8 4F 02 00 00 
{76} normal block at 0x0000024FA8C8DD50, 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 0x0000024FA8C8E700, 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 0x0000024FA8C8DDA0, 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 0x0000024FA8C8E250, 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 0x0000024FA8C8DC10, 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 0x0000024FA8C8DF30, 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 0x0000024FA8C8E480, 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 0x0000024FA8C8E3E0, 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 0x0000024FA8C8DBC0, 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 0x0000024FA8C8DA80, 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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