Task 38668123

Name	test_740-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND7625_0
Workunit	31610685
Created	25 Oct 2026, 10:43:47 UTC
Sent	25 Oct 2026, 10:43:49 UTC
Report deadline	30 Oct 2026, 10:43:49 UTC
Received	25 Oct 2026, 16:30:50 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618813
Run time	30 min 47 sec
CPU time	29 min 38 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	86,019.63 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	723.76 MB
Peak swap size	13.18 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:56:43 (50136): wrapper (7.9.26016): starting
11:56:43 (50136): 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
11:56:45 (50136): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:56:45 (50136): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835337} normal block at 0x0000020C6986CD10, 8 bytes long.
 Data: <   i    > 00 00 81 69 0C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x0000020C698A29E0, 1080 bytes long.
 Data: <        p       > F0 CF 00 00 CD CD CD CD 70 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x0000020C6985E370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:25:01 (76168): wrapper (7.9.26016): starting
12:25:01 (76168): 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\0\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
12:30:22 (76168): C:/Windows/system32/cmd.exe exited; CPU time 299.437500
12:30:22 (76168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 10039396 bytes.
Dumping objects ->
{1734} normal block at 0x0000024348FBD250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1723} normal block at 0x0000024348FB88E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1712} normal block at 0x0000024348FB8F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1701} normal block at 0x0000024348FB8F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1690} normal block at 0x0000024348FB8CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1659} normal block at 0x0000024348F9F760, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1648} normal block at 0x0000024348FA1D40, 140 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) : {1645} normal block at 0x0000024348FBBA40, 8 bytes long.
 Data: <   HC   > 00 00 F8 48 43 02 00 00 
{991} normal block at 0x0000024348F9E9C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{343} normal block at 0x0000024348FBB9A0, 8 bytes long.
 Data: <   HC   > A0 A7 FB 48 43 02 00 00 
{334} normal block at 0x0000024348FA47C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x0000024348FBB630, 16 bytes long.
 Data: <H} HC           > 48 7D FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x0000024348FBB270, 16 bytes long.
 Data: < } HC           > 20 7D FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x0000024348FB4090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x0000024348FBB590, 16 bytes long.
 Data: < | HC           > F8 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x0000024348FBBE00, 16 bytes long.
 Data: < | HC           > D0 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x0000024348FBB450, 16 bytes long.
 Data: < | HC           > A8 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x0000024348FBB950, 16 bytes long.
 Data: < | HC           > 80 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x0000024348FB8B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x0000024348FBBD10, 16 bytes long.
 Data: <   HC           > F8 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x0000024348FB3EB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x0000024348FBB180, 16 bytes long.
 Data: <   HC           > D0 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000024348FBB090, 16 bytes long.
 Data: <   HC           > A8 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000024348FBBC20, 16 bytes long.
 Data: <   HC           > 80 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x0000024348FBB5E0, 16 bytes long.
 Data: <X  HC           > 58 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x0000024348FBB130, 16 bytes long.
 Data: <0  HC           > 30 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x0000024348FBB400, 16 bytes long.
 Data: <   HC           > 08 F6 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x0000024348FB3D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x0000024348FBBFE0, 16 bytes long.
 Data: <   HC           > E0 F5 F9 48 43 02 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000024348F9F5E0, 320 bytes long.
 Data: <   HC   0= HC   > E0 BF FB 48 43 02 00 00 30 3D FB 48 43 02 00 00 
{313} normal block at 0x0000024348FBBF90, 16 bytes long.
 Data: <`| HC           > 60 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000024348FBB900, 16 bytes long.
 Data: <8| HC           > 38 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000024348FB3E50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x0000024348FBB810, 16 bytes long.
 Data: < | HC           > 10 7C FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000024348FB4750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x0000024348FBB360, 16 bytes long.
 Data: <X{ HC           > 58 7B FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000024348FBBF40, 16 bytes long.
 Data: <0{ HC           > 30 7B FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000024348FBBEF0, 16 bytes long.
 Data: < { HC           > 08 7B FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000024348FBB310, 16 bytes long.
 Data: < z HC           > E0 7A FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000024348FBBD60, 16 bytes long.
 Data: < z HC           > B8 7A FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000024348FBB540, 16 bytes long.
 Data: < z HC           > 90 7A FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024348FBBDB0, 16 bytes long.
 Data: <   HC           > F0 8B FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024348FB8BF0, 40 bytes long.
 Data: <   HC   `  HC   > B0 BD FB 48 43 02 00 00 60 F7 F9 48 43 02 00 00 
{299} normal block at 0x0000024348FBBBD0, 16 bytes long.
 Data: <pz HC           > 70 7A FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024348FBB1D0, 16 bytes long.
 Data: <Hz HC           > 48 7A FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024348FB49F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x0000024348FBBB80, 16 bytes long.
 Data: < z HC           > 20 7A FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024348FB7A20, 992 bytes long.
 Data: <   HC    I HC   > 80 BB FB 48 43 02 00 00 F0 49 FB 48 43 02 00 00 
{131} normal block at 0x0000024348FB4570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x0000024348FACE80, 16 bytes long.
 Data: <   HC           > 20 8E FB 48 43 02 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x0000024348FB8E20, 40 bytes long.
 Data: <   HC   pE HC   > 80 CE FA 48 43 02 00 00 70 45 FB 48 43 02 00 00 
{108} normal block at 0x0000024348FACDE0, 16 bytes long.
 Data: <                > 80 EA 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x0000024348FAD420, 16 bytes long.
 Data: <@               > 40 E9 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000024348FAD290, 16 bytes long.
 Data: < W              > F8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000024348FAD5B0, 16 bytes long.
 Data: < W              > D8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000024348FACCA0, 16 bytes long.
 Data: <P               > 50 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000024348FACC00, 16 bytes long.
 Data: <0               > 30 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x0000024348FAD150, 16 bytes long.
 Data: <                > E0 02 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000024348FAD600, 16 bytes long.
 Data: <                > 10 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000024348FACAC0, 16 bytes long.
 Data: <p               > 70 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000024348FACF70, 16 bytes long.
 Data: <                > 18 C0 81 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>