Task 38681198

Name	test_442-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2375_0
Workunit	31622877
Created	27 Oct 2026, 3:03:05 UTC
Sent	27 Oct 2026, 3:03:09 UTC
Report deadline	1 Nov 2026, 3:03:09 UTC
Received	27 Oct 2026, 3:49:19 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649780
Run time	38 min 38 sec
CPU time	36 min 30 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	11,999.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	726.46 MB
Peak swap size	9.90 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:09:09 (15904): wrapper (7.9.26016): starting
23:09:09 (15904): 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
23:09:10 (15904): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:09:10 (15904): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835390} normal block at 0x0000013BD2D8F4B0, 8 bytes long.
 Data: <  C ;   > 00 00 43 D3 3B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000013BD2DB8FA0, 1080 bytes long.
 Data: <                > 84 0D 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000013BD2D90790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:38:42 (27572): wrapper (7.9.26016): starting
23:38:42 (27572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
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
23:48:57 (27572): C:/Windows/system32/cmd.exe exited; CPU time 587.000000
23:48:57 (27572): 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: 9438112 bytes.
Dumping objects ->
{1828} normal block at 0x000001C672844A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1817} normal block at 0x000001C672844800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1806} normal block at 0x000001C672844CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1795} normal block at 0x000001C672844950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1784} normal block at 0x000001C672844790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1753} normal block at 0x000001C672838E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1742} normal block at 0x000001C67282ED90, 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) : {1739} normal block at 0x000001C672845BA0, 8 bytes long.
 Data: <  ~r    > 00 00 7E 72 C6 01 00 00 
{1012} normal block at 0x000001C67282BFE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x000001C672846190, 8 bytes long.
 Data: < e r    > C0 65 84 72 C6 01 00 00 
{293} normal block at 0x000001C672836290, 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 0x000001C6728457E0, 16 bytes long.
 Data: < T r            > B8 54 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C672846550, 16 bytes long.
 Data: < T r            > 90 54 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C67283E870, 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 0x000001C672845650, 16 bytes long.
 Data: <hT r            > 68 54 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6728460F0, 16 bytes long.
 Data: <@T r            > 40 54 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C672845600, 16 bytes long.
 Data: < T r            > 18 54 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C672845D30, 16 bytes long.
 Data: < S r            > F0 53 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C672844870, 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 0x000001C672846370, 16 bytes long.
 Data: <   r            > A8 F1 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C67283E810, 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 0x000001C672845F60, 16 bytes long.
 Data: <   r            > 80 F1 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C672846140, 16 bytes long.
 Data: <X  r            > 58 F1 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C672846500, 16 bytes long.
 Data: <0  r            > 30 F1 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C672846460, 16 bytes long.
 Data: <   r            > 08 F1 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C6728456A0, 16 bytes long.
 Data: <   r            > E0 F0 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C672845830, 16 bytes long.
 Data: <   r            > B8 F0 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C67283F110, 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 0x000001C672845B50, 16 bytes long.
 Data: <   r            > 90 F0 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C67282F090, 320 bytes long.
 Data: <P[ r       r    > 50 5B 84 72 C6 01 00 00 10 F1 83 72 C6 01 00 00 
{272} normal block at 0x000001C672845EC0, 16 bytes long.
 Data: < S r            > D0 53 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C672845A60, 16 bytes long.
 Data: < S r            > A8 53 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C67283EF30, 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 0x000001C672846050, 16 bytes long.
 Data: < S r            > 80 53 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C67283E750, 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 0x000001C672845970, 16 bytes long.
 Data: < R r            > C8 52 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C6728460A0, 16 bytes long.
 Data: < R r            > A0 52 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C672846230, 16 bytes long.
 Data: <xR r            > 78 52 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6728464B0, 16 bytes long.
 Data: <PR r            > 50 52 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C67283F6D0, 16 bytes long.
 Data: <(R r            > 28 52 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C67283F310, 16 bytes long.
 Data: < R r            > 00 52 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C67283FBD0, 16 bytes long.
 Data: < H r            > E0 48 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6728448E0, 40 bytes long.
 Data: <   r       r    > D0 FB 83 72 C6 01 00 00 00 8E 83 72 C6 01 00 00 
{258} normal block at 0x000001C67283FB30, 16 bytes long.
 Data: < Q r            > E0 51 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C67283F5E0, 16 bytes long.
 Data: < Q r            > B8 51 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C67283E930, 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 0x000001C6728400D0, 16 bytes long.
 Data: < Q r            > 90 51 84 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C672845190, 992 bytes long.
 Data: <   r    0  r    > D0 00 84 72 C6 01 00 00 30 E9 83 72 C6 01 00 00 
{90} normal block at 0x000001C67283E570, 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 0x000001C67283FC70, 16 bytes long.
 Data: <   r            > 20 ED 82 72 C6 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001C67282ED20, 40 bytes long.
 Data: <p  r    p  r    > 70 FC 83 72 C6 01 00 00 70 E5 83 72 C6 01 00 00 
{67} normal block at 0x000001C67283F8B0, 16 bytes long.
 Data: <  +             > 80 EA 2B D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C67283F950, 16 bytes long.
 Data: <@ +             > 40 E9 2B D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C67283FDB0, 16 bytes long.
 Data: < W(             > F8 57 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C67283FAE0, 16 bytes long.
 Data: < W(             > D8 57 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C67283F360, 16 bytes long.
 Data: <P (             > 50 04 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C672840170, 16 bytes long.
 Data: <0 (             > 30 04 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C67283FA40, 16 bytes long.
 Data: <  (             > E0 02 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C67283FF90, 16 bytes long.
 Data: <  (             > 10 04 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C67283F9A0, 16 bytes long.
 Data: <p (             > 70 04 28 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C67283F4A0, 16 bytes long.
 Data: <  &             > 18 C0 26 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>