Task 38666985

Name test_104-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND7488_0
Workunit 31609698
Created 25 Oct 2026, 5:45:56 UTC
Sent 25 Oct 2026, 5:46:09 UTC
Report deadline 30 Oct 2026, 5:46:09 UTC
Received 25 Oct 2026, 7:45:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640581
Run time 28 min 7 sec
CPU time 28 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.93 MB
Peak swap size 13.03 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:16:09 (18552): wrapper (7.9.26016): starting
08:16:09 (18552): 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
08:16:10 (18552): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:16:10 (18552): 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\11\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\11\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
08:44:56 (18552): C:/Windows/system32/cmd.exe exited; CPU time 1687.484375
08:44:56 (18552): 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: 26892269 bytes.
Dumping objects ->
{3835259} normal block at 0x0000025FA150C200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000025FA150BFD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000025FA150C2E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x0000025FA150C120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000025FA14E4F50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x0000025FA317BAA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000025FA318F370, 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) : {3835170} normal block at 0x0000025FA14DEB30, 8 bytes long.
 Data: <  K&#161;_   > 00 00 4B A1 5F 02 00 00 
{3834557} normal block at 0x0000025FA318F0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025FA14DF490, 8 bytes long.
 Data: <&#176;&#227; &#163;_   > B0 E3 08 A3 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025FA14E1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025FA14D6A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025FA14E5860, 16 bytes long.
 Data: <(hN&#161;_           > 28 68 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025FA14E56D0, 16 bytes long.
 Data: < hN&#161;_           > 00 68 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025FA14DFAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025FA14E5D60, 16 bytes long.
 Data: <&#216;gN&#161;_           > D8 67 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025FA14E57C0, 16 bytes long.
 Data: <&#176;gN&#161;_           > B0 67 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FA14E5630, 16 bytes long.
 Data: < gN&#161;_           > 88 67 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FA14E5D10, 16 bytes long.
 Data: <`gN&#161;_           > 60 67 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FA14E5030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025FA14E6030, 16 bytes long.
 Data: <&#232;&#231;M&#161;_           > E8 E7 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FA14DFC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025FA14E5900, 16 bytes long.
 Data: <&#192;&#231;M&#161;_           > C0 E7 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FA14E5EF0, 16 bytes long.
 Data: < &#231;M&#161;_           > 98 E7 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FA14E5810, 16 bytes long.
 Data: <p&#231;M&#161;_           > 70 E7 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FA14E5EA0, 16 bytes long.
 Data: <H&#231;M&#161;_           > 48 E7 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025FA14E5F90, 16 bytes long.
 Data: < &#231;M&#161;_           > 20 E7 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FA14E59F0, 16 bytes long.
 Data: <&#248;&#230;M&#161;_           > F8 E6 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FA14E0480, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x0000025FA14E6490, 16 bytes long.
 Data: <&#208;&#230;M&#161;_           > D0 E6 4D A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FA14DE6D0, 320 bytes long.
 Data: < dN&#161;_     N&#161;_   > 90 64 4E A1 5F 02 00 00 80 04 4E A1 5F 02 00 00 
{276} normal block at 0x0000025FA14E58B0, 16 bytes long.
 Data: <@gN&#161;_           > 40 67 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FA14E5C70, 16 bytes long.
 Data: < gN&#161;_           > 18 67 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FA14E0540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025FA14E5680, 16 bytes long.
 Data: <&#240;fN&#161;_           > F0 66 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FA14E0180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025FA14E5E50, 16 bytes long.
 Data: <8fN&#161;_           > 38 66 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FA14E5CC0, 16 bytes long.
 Data: < fN&#161;_           > 10 66 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025FA14E5C20, 16 bytes long.
 Data: <&#232;eN&#161;_           > E8 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FA14E5720, 16 bytes long.
 Data: <&#192;eN&#161;_           > C0 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FA14E5E00, 16 bytes long.
 Data: < eN&#161;_           > 98 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FA14E6080, 16 bytes long.
 Data: <peN&#161;_           > 70 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FA14E5770, 16 bytes long.
 Data: <&#192;ON&#161;_           > C0 4F 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FA14E4FC0, 40 bytes long.
 Data: <pWN&#161;_   &#160;&#186; &#163;_   > 70 57 4E A1 5F 02 00 00 A0 BA 17 A3 5F 02 00 00 
{262} normal block at 0x0000025FA14E55E0, 16 bytes long.
 Data: <PeN&#161;_           > 50 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FA14E59A0, 16 bytes long.
 Data: <(eN&#161;_           > 28 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FA14DFCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025FA14E5DB0, 16 bytes long.
 Data: < eN&#161;_           > 00 65 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025FA14E6500, 992 bytes long.
 Data: <&#176;]N&#161;_   &#160;&#252;M&#161;_   > B0 5D 4E A1 5F 02 00 00 A0 FC 4D A1 5F 02 00 00 
{94} normal block at 0x0000025FA14DFF40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025FA14DEF90, 16 bytes long.
 Data: < JN&#161;_           > 10 4A 4E A1 5F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025FA14E4A10, 40 bytes long.
 Data: < &#239;M&#161;_   @&#255;M&#161;_   > 90 EF 4D A1 5F 02 00 00 40 FF 4D A1 5F 02 00 00 
{71} normal block at 0x0000025FA14DEA90, 16 bytes long.
 Data: < &#234;ML&#247;           > 80 EA 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025FA14DF5D0, 16 bytes long.
 Data: <@&#233;ML&#247;           > 40 E9 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025FA14DF1C0, 16 bytes long.
 Data: <&#248;WJL&#247;           > F8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025FA14DECC0, 16 bytes long.
 Data: <&#216;WJL&#247;           > D8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025FA14DF210, 16 bytes long.
 Data: <P JL&#247;           > 50 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FA14DF7B0, 16 bytes long.
 Data: <0 JL&#247;           > 30 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FA14DF670, 16 bytes long.
 Data: <&#224; JL&#247;           > E0 02 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FA14DF3A0, 16 bytes long.
 Data: <  JL&#247;           > 10 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FA14DEB80, 16 bytes long.
 Data: <p JL&#247;           > 70 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FA14DEF40, 16 bytes long.
 Data: < &#192;HL&#247;           > 18 C0 48 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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