Task 38683946

Name test_726-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND1953_0
Workunit 31625480
Created 27 Oct 2026, 14:01:25 UTC
Sent 27 Oct 2026, 14:01:32 UTC
Report deadline 1 Nov 2026, 14:01:32 UTC
Received 27 Oct 2026, 16:02:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 59 min 4 sec
CPU time 53 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,856.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.05 MB
Peak swap size 11.28 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:05:15 (7932): wrapper (7.9.26016): starting
16:05:15 (7932): 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
16:05:17 (7932): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:17 (7932): 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\21\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\21\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
17:02:11 (7932): C:/Windows/system32/cmd.exe exited; CPU time 3218.750000
17:02:11 (7932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 46748237 bytes.
Dumping objects ->
{3835220} normal block at 0x00000120DF5C6D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000120DF5C69F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x00000120DF5C72B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x00000120DF5C66E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000120DF5C6BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x00000120E12E42C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835132} normal block at 0x00000120DF598500, 8 bytes long.
 Data: <  V&#223;    > 00 00 56 DF 20 01 00 00 
{3833949} normal block at 0x00000120DF598BE0, 8 bytes long.
 Data: <P 4&#225;    > 50 10 34 E1 20 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000120DF5A1F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000120DF58AD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000120DF5A39A0, 16 bytes long.
 Data: < BZ&#223;            > 08 42 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000120DF5A3220, 16 bytes long.
 Data: <&#224;AZ&#223;            > E0 41 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000120DF59EFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000120DF5A3950, 16 bytes long.
 Data: <&#184;AZ&#223;            > B8 41 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000120DF5A31D0, 16 bytes long.
 Data: < AZ&#223;            > 90 41 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000120DF5A3180, 16 bytes long.
 Data: <hAZ&#223;            > 68 41 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000120DF5A3130, 16 bytes long.
 Data: <@AZ&#223;            > 40 41 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000120DF59CFF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000120DF5A3090, 16 bytes long.
 Data: < \X&#223;            > 08 5C 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000120DF59E5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000120DF5A3450, 16 bytes long.
 Data: <&#224;[X&#223;            > E0 5B 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000120DF5A3040, 16 bytes long.
 Data: <&#184;[X&#223;            > B8 5B 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000120DF5A3900, 16 bytes long.
 Data: < [X&#223;            > 90 5B 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000120DF5A2FF0, 16 bytes long.
 Data: <h[X&#223;            > 68 5B 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000120DF5A2F50, 16 bytes long.
 Data: <@[X&#223;            > 40 5B 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000120DF5A2F00, 16 bytes long.
 Data: < [X&#223;            > 18 5B 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000120DF59E570, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x00000120DF5A38B0, 16 bytes long.
 Data: <&#240;ZX&#223;            > F0 5A 58 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000120DF585AF0, 320 bytes long.
 Data: <&#176;8Z&#223;    p&#229;Y&#223;    > B0 38 5A DF 20 01 00 00 70 E5 59 DF 20 01 00 00 
{270} normal block at 0x00000120DF5A3400, 16 bytes long.
 Data: < AZ&#223;            > 20 41 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000120DF5A36D0, 16 bytes long.
 Data: <&#248;@Z&#223;            > F8 40 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000120DF59E450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000120DF5A3BD0, 16 bytes long.
 Data: <&#208;@Z&#223;            > D0 40 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000120DF59E330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000120DF5A33B0, 16 bytes long.
 Data: < @Z&#223;            > 18 40 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000120DF5A3AE0, 16 bytes long.
 Data: <&#240;?Z&#223;            > F0 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000120DF5A2DC0, 16 bytes long.
 Data: <&#200;?Z&#223;            > C8 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000120DF5A3590, 16 bytes long.
 Data: <&#160;?Z&#223;            > A0 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000120DF5A3CC0, 16 bytes long.
 Data: <x?Z&#223;            > 78 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000120DF5A3310, 16 bytes long.
 Data: <P?Z&#223;            > 50 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000120DF5A3A90, 16 bytes long.
 Data: < &#207;Y&#223;            > 10 CF 59 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000120DF59CF10, 40 bytes long.
 Data: < :Z&#223;    &#192;B.&#225;    > 90 3A 5A DF 20 01 00 00 C0 42 2E E1 20 01 00 00 
{256} normal block at 0x00000120DF5A3680, 16 bytes long.
 Data: <0?Z&#223;            > 30 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000120DF5A3C70, 16 bytes long.
 Data: < ?Z&#223;            > 08 3F 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000120DF59E2D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000120DF5A3630, 16 bytes long.
 Data: <&#224;>Z&#223;            > E0 3E 5A DF 20 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000120DF5A3EE0, 992 bytes long.
 Data: <06Z&#223;    &#208;&#226;Y&#223;    > 30 36 5A DF 20 01 00 00 D0 E2 59 DF 20 01 00 00 
{88} normal block at 0x00000120DF59E930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000120DF598230, 16 bytes long.
 Data: < &#210;Y&#223;            > 90 D2 59 DF 20 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000120DF59D290, 40 bytes long.
 Data: <0&#130;Y&#223;    0&#233;Y&#223;    > 30 82 59 DF 20 01 00 00 30 E9 59 DF 20 01 00 00 
{65} normal block at 0x00000120DF5980F0, 16 bytes long.
 Data: < &#234;&#206; &#246;           > 80 EA CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000120DF598640, 16 bytes long.
 Data: <@&#233;&#206; &#246;           > 40 E9 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000120DF598280, 16 bytes long.
 Data: <&#248;W&#203; &#246;           > F8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000120DF598AF0, 16 bytes long.
 Data: <&#216;W&#203; &#246;           > D8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000120DF598C80, 16 bytes long.
 Data: <P &#203; &#246;           > 50 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000120DF598DC0, 16 bytes long.
 Data: <0 &#203; &#246;           > 30 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000120DF598460, 16 bytes long.
 Data: <&#224; &#203; &#246;           > E0 02 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000120DF598780, 16 bytes long.
 Data: <  &#203; &#246;           > 10 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000120DF5982D0, 16 bytes long.
 Data: <p &#203; &#246;           > 70 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000120DF598D20, 16 bytes long.
 Data: < &#192;&#201; &#246;           > 18 C0 C9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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