Task 38680053

Name test_603-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND8577_0
Workunit 31621799
Created 26 Oct 2026, 22:38:29 UTC
Sent 26 Oct 2026, 22:38:33 UTC
Report deadline 31 Oct 2026, 22:38:33 UTC
Received 27 Oct 2026, 12:35:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 3 hours 20 min 21 sec
CPU time 2 hours 57 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.73 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
10:18:12 (4588): wrapper (7.9.26016): starting
10:18:12 (4588): 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
10:18:15 (4588): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:18:15 (4588): 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
13:34:46 (4588): C:/Windows/system32/cmd.exe exited; CPU time 10641.859375
13:34:46 (4588): 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: 137026917 bytes.
Dumping objects ->
{3835663} normal block at 0x000001FC3AF91740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x000001FC3AF90B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000001FC3AF914A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x000001FC3AF90DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x000001FC3AF912E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x000001FC3B0D3190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001FC3B0EDB20, 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) : {3835574} normal block at 0x000001FC39547400, 8 bytes long.
 Data: <  R9&#252;   > 00 00 52 39 FC 01 00 00 
{3834732} normal block at 0x000001FC3B0ED440, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001FC39546F00, 8 bytes long.
 Data: <   ;&#252;   > 90 1D 13 3B FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FC39551650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC3953B100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001FC39553130, 16 bytes long.
 Data: <&#248;8U9&#252;           > F8 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC395532C0, 16 bytes long.
 Data: <&#208;8U9&#252;           > D0 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC3954CB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001FC39552BE0, 16 bytes long.
 Data: <&#168;8U9&#252;           > A8 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC39552F00, 16 bytes long.
 Data: < 8U9&#252;           > 80 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC39552B90, 16 bytes long.
 Data: <X8U9&#252;           > 58 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC39553040, 16 bytes long.
 Data: <08U9&#252;           > 30 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC3954B910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001FC395530E0, 16 bytes long.
 Data: <&#216;]S9&#252;           > D8 5D 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC3954D680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001FC39552D70, 16 bytes long.
 Data: <&#176;]S9&#252;           > B0 5D 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC39552AA0, 16 bytes long.
 Data: < ]S9&#252;           > 88 5D 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC39553270, 16 bytes long.
 Data: <`]S9&#252;           > 60 5D 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC39552A00, 16 bytes long.
 Data: <8]S9&#252;           > 38 5D 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC39552550, 16 bytes long.
 Data: < ]S9&#252;           > 10 5D 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC39552A50, 16 bytes long.
 Data: <&#232;\S9&#252;           > E8 5C 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC3954D5C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001FC39552D20, 16 bytes long.
 Data: <&#192;\S9&#252;           > C0 5C 53 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC39535CC0, 320 bytes long.
 Data: < -U9&#252;   &#192;&#213;T9&#252;   > 20 2D 55 39 FC 01 00 00 C0 D5 54 39 FC 01 00 00 
{272} normal block at 0x000001FC39552E10, 16 bytes long.
 Data: < 8U9&#252;           > 10 38 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC395529B0, 16 bytes long.
 Data: <&#232;7U9&#252;           > E8 37 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC3954CF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001FC39552FA0, 16 bytes long.
 Data: <&#192;7U9&#252;           > C0 37 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC3954D440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001FC39552640, 16 bytes long.
 Data: < 7U9&#252;           > 08 37 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC39552960, 16 bytes long.
 Data: <&#224;6U9&#252;           > E0 36 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC39553090, 16 bytes long.
 Data: <&#184;6U9&#252;           > B8 36 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC39553360, 16 bytes long.
 Data: < 6U9&#252;           > 90 36 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC395531D0, 16 bytes long.
 Data: <h6U9&#252;           > 68 36 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC39552690, 16 bytes long.
 Data: <@6U9&#252;           > 40 36 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC395524B0, 16 bytes long.
 Data: <p&#182;T9&#252;           > 70 B6 54 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC3954B670, 40 bytes long.
 Data: <&#176;$U9&#252;    1 ;&#252;   > B0 24 55 39 FC 01 00 00 90 31 0D 3B FC 01 00 00 
{258} normal block at 0x000001FC395528C0, 16 bytes long.
 Data: < 6U9&#252;           > 20 36 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FC39552DC0, 16 bytes long.
 Data: <&#248;5U9&#252;           > F8 35 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FC3954D8C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001FC39553220, 16 bytes long.
 Data: <&#208;5U9&#252;           > D0 35 55 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FC395535D0, 992 bytes long.
 Data: < 2U9&#252;   &#192;&#216;T9&#252;   > 20 32 55 39 FC 01 00 00 C0 D8 54 39 FC 01 00 00 
{90} normal block at 0x000001FC3954CAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001FC39547130, 16 bytes long.
 Data: < &#181;T9&#252;           > 20 B5 54 39 FC 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001FC3954B520, 40 bytes long.
 Data: <0qT9&#252;   &#224;&#202;T9&#252;   > 30 71 54 39 FC 01 00 00 E0 CA 54 39 FC 01 00 00 
{67} normal block at 0x000001FC39546BE0, 16 bytes long.
 Data: < &#234;@&#230;&#247;           > 80 EA 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC39546FA0, 16 bytes long.
 Data: <@&#233;@&#230;&#247;           > 40 E9 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC39547310, 16 bytes long.
 Data: <&#248;W=&#230;&#247;           > F8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC395466E0, 16 bytes long.
 Data: <&#216;W=&#230;&#247;           > D8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC39546D70, 16 bytes long.
 Data: <P =&#230;&#247;           > 50 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC39546CD0, 16 bytes long.
 Data: <0 =&#230;&#247;           > 30 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC39546AA0, 16 bytes long.
 Data: <&#224; =&#230;&#247;           > E0 02 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC39547220, 16 bytes long.
 Data: <  =&#230;&#247;           > 10 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FC39546DC0, 16 bytes long.
 Data: <p =&#230;&#247;           > 70 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FC39546870, 16 bytes long.
 Data: < &#192;;&#230;&#247;           > 18 C0 3B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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