Task 38689509

Name test_853-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND0316_0
Workunit 31630759
Created 28 Oct 2026, 21:27:46 UTC
Sent 28 Oct 2026, 21:27:48 UTC
Report deadline 2 Nov 2026, 21:27:48 UTC
Received 28 Oct 2026, 22:41:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 34 min 38 sec
CPU time 21 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.51 MB
Peak swap size 13.14 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:06:23 (26836): wrapper (7.9.26016): starting
15:06:23 (26836): 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
15:06:25 (26836): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:06:25 (26836): 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\32\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\32\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
15:40:26 (26836): C:/Windows/system32/cmd.exe exited; CPU time 1280.562500
15:40:26 (26836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 27329571 bytes.
Dumping objects ->
{3835241} normal block at 0x000001A8B73D4A80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001A8B73D4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001A8B73D49A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x000001A8B73D4CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001A8B73D5030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x000001A8B90FA5D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001A8B9155650, 155 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) : {3835151} normal block at 0x000001A8B73CEF10, 8 bytes long.
 Data: <  z&#183;&#168;   > 00 00 7A B7 A8 01 00 00 
{3834548} normal block at 0x000001A8B9155FF0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001A8B73CF780, 8 bytes long.
 Data: <&#176;&#227; &#185;&#168;   > B0 E3 00 B9 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A8B73D10C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8B73C6AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A8B73D5D30, 16 bytes long.
 Data: < h=&#183;&#168;           > 98 68 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A8B73D5C90, 16 bytes long.
 Data: <ph=&#183;&#168;           > 70 68 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8B73D0310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A8B73D6370, 16 bytes long.
 Data: <Hh=&#183;&#168;           > 48 68 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8B73D5B50, 16 bytes long.
 Data: < h=&#183;&#168;           > 20 68 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8B73D60F0, 16 bytes long.
 Data: <&#248;g=&#183;&#168;           > F8 67 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8B73D5B00, 16 bytes long.
 Data: <&#208;g=&#183;&#168;           > D0 67 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8B73D4A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A8B73D58D0, 16 bytes long.
 Data: <X&#239;;&#183;&#168;           > 58 EF 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8B73D07F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A8B73D5AB0, 16 bytes long.
 Data: <0&#239;;&#183;&#168;           > 30 EF 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8B73D60A0, 16 bytes long.
 Data: < &#239;;&#183;&#168;           > 08 EF 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8B73D6050, 16 bytes long.
 Data: <&#224;&#238;;&#183;&#168;           > E0 EE 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8B73D5F10, 16 bytes long.
 Data: <&#184;&#238;;&#183;&#168;           > B8 EE 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8B73D6000, 16 bytes long.
 Data: < &#238;;&#183;&#168;           > 90 EE 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8B73D5A60, 16 bytes long.
 Data: <h&#238;;&#183;&#168;           > 68 EE 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8B73D0190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A8B73D56A0, 16 bytes long.
 Data: <@&#238;;&#183;&#168;           > 40 EE 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8B73BEE40, 320 bytes long.
 Data: <&#160;V=&#183;&#168;     =&#183;&#168;   > A0 56 3D B7 A8 01 00 00 90 01 3D B7 A8 01 00 00 
{274} normal block at 0x000001A8B73D5EC0, 16 bytes long.
 Data: <&#176;g=&#183;&#168;           > B0 67 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8B73D5830, 16 bytes long.
 Data: < g=&#183;&#168;           > 88 67 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8B73CFF50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A8B73D5A10, 16 bytes long.
 Data: <`g=&#183;&#168;           > 60 67 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8B73CFE30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A8B73D57E0, 16 bytes long.
 Data: <&#168;f=&#183;&#168;           > A8 66 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8B73D6500, 16 bytes long.
 Data: < f=&#183;&#168;           > 80 66 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8B73D5F60, 16 bytes long.
 Data: <Xf=&#183;&#168;           > 58 66 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8B73D5650, 16 bytes long.
 Data: <0f=&#183;&#168;           > 30 66 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8B73D5E70, 16 bytes long.
 Data: < f=&#183;&#168;           > 08 66 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8B73D5D80, 16 bytes long.
 Data: <&#224;e=&#183;&#168;           > E0 65 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A8B73D5CE0, 16 bytes long.
 Data: <PO=&#183;&#168;           > 50 4F 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8B73D4F50, 40 bytes long.
 Data: <&#224;\=&#183;&#168;   &#208;&#165; &#185;&#168;   > E0 5C 3D B7 A8 01 00 00 D0 A5 0F B9 A8 01 00 00 
{260} normal block at 0x000001A8B73D64B0, 16 bytes long.
 Data: <&#192;e=&#183;&#168;           > C0 65 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8B73D6460, 16 bytes long.
 Data: < e=&#183;&#168;           > 98 65 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8B73D0430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A8B73D55B0, 16 bytes long.
 Data: <pe=&#183;&#168;           > 70 65 3D B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A8B73D6570, 992 bytes long.
 Data: <&#176;U=&#183;&#168;   0 =&#183;&#168;   > B0 55 3D B7 A8 01 00 00 30 04 3D B7 A8 01 00 00 
{92} normal block at 0x000001A8B73D0250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A8B73CF6E0, 16 bytes long.
 Data: <&#240;&#229;;&#183;&#168;           > F0 E5 3B B7 A8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A8B73BE5F0, 40 bytes long.
 Data: <&#224;&#246;<&#183;&#168;   P =&#183;&#168;   > E0 F6 3C B7 A8 01 00 00 50 02 3D B7 A8 01 00 00 
{69} normal block at 0x000001A8B73CF190, 16 bytes long.
 Data: < &#234;W &#247;           > 80 EA 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8B73CF690, 16 bytes long.
 Data: <@&#233;W &#247;           > 40 E9 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8B73CEFB0, 16 bytes long.
 Data: <&#248;WT &#247;           > F8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8B73CF1E0, 16 bytes long.
 Data: <&#216;WT &#247;           > D8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8B73CEEC0, 16 bytes long.
 Data: <P T &#247;           > 50 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8B73CEA60, 16 bytes long.
 Data: <0 T &#247;           > 30 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8B73CF7D0, 16 bytes long.
 Data: <&#224; T &#247;           > E0 02 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A8B73CF8C0, 16 bytes long.
 Data: <  T &#247;           > 10 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A8B73CEAB0, 16 bytes long.
 Data: <p T &#247;           > 70 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A8B73CF0F0, 16 bytes long.
 Data: < &#192;R &#247;           > 18 C0 52 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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