Task 38660393

Name test_908-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3898_0
Workunit 31603906
Created 24 Oct 2026, 14:06:11 UTC
Sent 24 Oct 2026, 14:13:56 UTC
Report deadline 29 Oct 2026, 14:13:56 UTC
Received 24 Oct 2026, 15:19:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 57 min 3 sec
CPU time 47 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 49,324.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.00 MB
Peak swap size 6.99 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:17:48 (17248): wrapper (7.9.26016): starting
07:17:48 (17248): 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
07:17:53 (17248): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:17:53 (17248): 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\3\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\3\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
08:18:39 (17248): C:/Windows/system32/cmd.exe exited; CPU time 2842.703125
08:18:39 (17248): 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: 46896615 bytes.
Dumping objects ->
{3835561} normal block at 0x000002D11A7BDEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x000002D118AC4B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000002D118AC4AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835528} normal block at 0x000002D118AC4A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x000002D118AC4A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835486} normal block at 0x000002D11A807B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000002D11A81EEC0, 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) : {3835472} normal block at 0x000002D118ABE920, 8 bytes long.
 Data: <  R &#209;   > 00 00 52 1A D1 02 00 00 
{3834691} normal block at 0x000002D11A81ED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002D118ABE7E0, 8 bytes long.
 Data: < I&#134; &#209;   > 90 49 86 1A D1 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D118AC0EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D118AB6950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002D118AC5740, 16 bytes long.
 Data: <xe&#172; &#209;           > 78 65 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D118AC5F60, 16 bytes long.
 Data: <Pe&#172; &#209;           > 50 65 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D118AC01D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002D118AC5EC0, 16 bytes long.
 Data: <(e&#172; &#209;           > 28 65 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D118AC58D0, 16 bytes long.
 Data: < e&#172; &#209;           > 00 65 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D118AC55B0, 16 bytes long.
 Data: <&#216;d&#172; &#209;           > D8 64 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D118AC5E70, 16 bytes long.
 Data: <&#176;d&#172; &#209;           > B0 64 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D118AC4840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002D118AC5C40, 16 bytes long.
 Data: <X&#230;&#171; &#209;           > 58 E6 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D118AC0590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002D118AC5290, 16 bytes long.
 Data: <0&#230;&#171; &#209;           > 30 E6 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D118AC6000, 16 bytes long.
 Data: < &#230;&#171; &#209;           > 08 E6 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D118AC5BF0, 16 bytes long.
 Data: <&#224;&#229;&#171; &#209;           > E0 E5 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D118AC5470, 16 bytes long.
 Data: <&#184;&#229;&#171; &#209;           > B8 E5 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D118AC5DD0, 16 bytes long.
 Data: < &#229;&#171; &#209;           > 90 E5 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D118AC5D30, 16 bytes long.
 Data: <h&#229;&#171; &#209;           > 68 E5 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D118ABF7B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002D118AC56A0, 16 bytes long.
 Data: <@&#229;&#171; &#209;           > 40 E5 AB 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D118ABE540, 320 bytes long.
 Data: <&#160;V&#172; &#209;   &#176;&#247;&#171; &#209;   > A0 56 AC 18 D1 02 00 00 B0 F7 AB 18 D1 02 00 00 
{277} normal block at 0x000002D118AC5C90, 16 bytes long.
 Data: < d&#172; &#209;           > 90 64 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D118AC5510, 16 bytes long.
 Data: <hd&#172; &#209;           > 68 64 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D118ABFCF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002D118AC5E20, 16 bytes long.
 Data: <@d&#172; &#209;           > 40 64 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D118ABFBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002D118AC56F0, 16 bytes long.
 Data: < c&#172; &#209;           > 88 63 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D118AC61E0, 16 bytes long.
 Data: <`c&#172; &#209;           > 60 63 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D118AC5D80, 16 bytes long.
 Data: <8c&#172; &#209;           > 38 63 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D118AC5CE0, 16 bytes long.
 Data: < c&#172; &#209;           > 10 63 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D118AC6140, 16 bytes long.
 Data: <&#232;b&#172; &#209;           > E8 62 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D118AC5600, 16 bytes long.
 Data: <&#192;b&#172; &#209;           > C0 62 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D118AC5560, 16 bytes long.
 Data: <0L&#172; &#209;           > 30 4C AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D118AC4C30, 40 bytes long.
 Data: <`U&#172; &#209;    {  &#209;   > 60 55 AC 18 D1 02 00 00 00 7B 80 1A D1 02 00 00 
{263} normal block at 0x000002D118AC5A10, 16 bytes long.
 Data: <&#160;b&#172; &#209;           > A0 62 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D118AC59C0, 16 bytes long.
 Data: <xb&#172; &#209;           > 78 62 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D118ABFD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002D118AC5830, 16 bytes long.
 Data: <Pb&#172; &#209;           > 50 62 AC 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D118AC6250, 992 bytes long.
 Data: <0X&#172; &#209;   P&#253;&#171; &#209;   > 30 58 AC 18 D1 02 00 00 50 FD AB 18 D1 02 00 00 
{95} normal block at 0x000002D118AC0170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002D118ABE9C0, 16 bytes long.
 Data: < &#225;&#170; &#209;           > 00 E1 AA 18 D1 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D118AAE100, 40 bytes long.
 Data: <&#192;&#233;&#171; &#209;   p &#172; &#209;   > C0 E9 AB 18 D1 02 00 00 70 01 AC 18 D1 02 00 00 
{72} normal block at 0x000002D118ABEE20, 16 bytes long.
 Data: < &#234;^~&#247;           > 80 EA 5E 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D118ABF280, 16 bytes long.
 Data: <@&#233;^~&#247;           > 40 E9 5E 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D118ABEA10, 16 bytes long.
 Data: <&#248;W[~&#247;           > F8 57 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D118ABF140, 16 bytes long.
 Data: <&#216;W[~&#247;           > D8 57 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D118ABED80, 16 bytes long.
 Data: <P [~&#247;           > 50 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D118ABF640, 16 bytes long.
 Data: <0 [~&#247;           > 30 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D118ABECE0, 16 bytes long.
 Data: <&#224; [~&#247;           > E0 02 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D118ABF230, 16 bytes long.
 Data: <  [~&#247;           > 10 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D118ABF690, 16 bytes long.
 Data: <p [~&#247;           > 70 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D118ABF4B0, 16 bytes long.
 Data: < &#192;Y~&#247;           > 18 C0 59 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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