Task 38672500

Name	test_671-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4866_1
Workunit	31614583
Created	25 Oct 2026, 23:36:28 UTC
Sent	25 Oct 2026, 23:36:36 UTC
Report deadline	30 Oct 2026, 23:36:36 UTC
Received	26 Oct 2026, 14:13:58 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	623034
Run time	28 min 29 sec
CPU time	26 min 13 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	44,609.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	720.44 MB
Peak swap size	9.97 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:27:12 (24432): wrapper (7.9.26016): starting
22:27:12 (24432): 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
22:27:13 (24432): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:27:13 (24432): 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\24\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\24\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) : {3835117} normal block at 0x0000023227FBF430, 8 bytes long.
 Data: <  X(2   > 00 00 58 28 32 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000023229E158A0, 1080 bytes long.
 Data: <                > 18 1B 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023227FC0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:42:26 (38700): wrapper (7.9.26016): starting
00:42:26 (38700): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x0000020E6DC25C70, 8 bytes long.
 Data: <   m    > 00 00 BA 6D 0E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000020E6DC26650, 1080 bytes long.
 Data: <pe      L       > 70 65 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
06:58:12 (33244): wrapper (7.9.26016): starting
06:58:12 (33244): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x0000020D37AA5A80, 8 bytes long.
 Data: <  U9    > 00 00 55 39 0D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000020D37AA6780, 1080 bytes long.
 Data: <        D       > D4 08 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
07:47:30 (40780): wrapper (7.9.26016): starting
07:47:30 (40780): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x0000019C143A5440, 8 bytes long.
 Data: <        > 00 00 86 14 9C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000019C143A6780, 1080 bytes long.
 Data: <        D       > DC 84 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
08:06:10 (33260): wrapper (7.9.26016): starting
08:06:10 (33260): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x0000029078145BD0, 8 bytes long.
 Data: <  _x    > 00 00 5F 78 90 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000029078146650, 1080 bytes long.
 Data: <p       H       > 70 94 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
08:20:22 (19576): wrapper (7.9.26016): starting
08:20:22 (19576): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x000002C8D9F35A60, 8 bytes long.
 Data: <  E     > 00 00 45 DA C8 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002C8D9F36530, 1080 bytes long.
 Data: < >              > F4 3E 00 00 CD CD CD CD B8 00 00 00 00 00 00 00 
Object dump complete.
09:08:32 (28412): wrapper (7.9.26016): starting
09:08:32 (28412): 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\24\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
09:13:37 (28412): C:/Windows/system32/cmd.exe exited; CPU time 264.515625
09:13:37 (28412): 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: 6184463 bytes.
Dumping objects ->
{1546} normal block at 0x000002A2AD396350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1535} normal block at 0x000002A2AD396270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1524} normal block at 0x000002A2AD3963C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1513} normal block at 0x000002A2AD396200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1502} normal block at 0x000002A2AD396820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1471} normal block at 0x000002A2AD38F080, 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) : {1458} normal block at 0x000002A2AD396B60, 8 bytes long.
 Data: <        > 00 00 8B AD A2 02 00 00 
{310} normal block at 0x000002A2AD3976A0, 8 bytes long.
 Data: < }9     > 10 7D 39 AD A2 02 00 00 
{301} normal block at 0x000002A2AD37F720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002A2AD397650, 16 bytes long.
 Data: < |9             > 18 7C 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A2AD396CA0, 16 bytes long.
 Data: < {9             > F0 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A2AD3904F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002A2AD396CF0, 16 bytes long.
 Data: < {9             > C8 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A2AD3971F0, 16 bytes long.
 Data: < {9             > A0 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A2AD397510, 16 bytes long.
 Data: <x{9             > 78 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A2AD3974C0, 16 bytes long.
 Data: <P{9             > 50 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A2AD396740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002A2AD396C00, 16 bytes long.
 Data: <  7             > 88 FF 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2AD3905B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002A2AD397100, 16 bytes long.
 Data: <` 7             > 60 FF 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2AD3971A0, 16 bytes long.
 Data: <8 7             > 38 FF 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2AD397290, 16 bytes long.
 Data: <  7             > 10 FF 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2AD397060, 16 bytes long.
 Data: <  7             > E8 FE 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2AD396FC0, 16 bytes long.
 Data: <  7             > C0 FE 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2AD397380, 16 bytes long.
 Data: <  7             > 98 FE 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2AD390670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002A2AD396AC0, 16 bytes long.
 Data: <p 7             > 70 FE 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2AD37FE70, 320 bytes long.
 Data: < j9     p 9     > C0 6A 39 AD A2 02 00 00 70 06 39 AD A2 02 00 00 
{280} normal block at 0x000002A2AD397010, 16 bytes long.
 Data: <0{9             > 30 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2AD397470, 16 bytes long.
 Data: < {9             > 08 7B 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A2AD3906D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002A2AD396F70, 16 bytes long.
 Data: < z9             > E0 7A 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2AD390D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002A2AD396E30, 16 bytes long.
 Data: <(z9             > 28 7A 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2AD396C50, 16 bytes long.
 Data: < z9             > 00 7A 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2AD397330, 16 bytes long.
 Data: < y9             > D8 79 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2AD397790, 16 bytes long.
 Data: < y9             > B0 79 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2AD397600, 16 bytes long.
 Data: < y9             > 88 79 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2AD397740, 16 bytes long.
 Data: <`y9             > 60 79 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2AD3977E0, 16 bytes long.
 Data: <`f9             > 60 66 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A2AD396660, 40 bytes long.
 Data: < w9       8     > E0 77 39 AD A2 02 00 00 80 F0 38 AD A2 02 00 00 
{266} normal block at 0x000002A2AD396DE0, 16 bytes long.
 Data: <@y9             > 40 79 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2AD3975B0, 16 bytes long.
 Data: < y9             > 18 79 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A2AD3909D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002A2AD397560, 16 bytes long.
 Data: < x9             > F0 78 39 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2AD3978F0, 992 bytes long.
 Data: <`u9       9     > 60 75 39 AD A2 02 00 00 D0 09 39 AD A2 02 00 00 
{98} normal block at 0x000002A2AD390E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002A2AD38FA40, 16 bytes long.
 Data: <  7             > 00 DD 37 AD A2 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002A2AD37DD00, 40 bytes long.
 Data: <@ 8     P 9     > 40 FA 38 AD A2 02 00 00 50 0E 39 AD A2 02 00 00 
{75} normal block at 0x000002A2AD38FAE0, 16 bytes long.
 Data: <  $#            > 80 EA 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A2AD38F720, 16 bytes long.
 Data: <@ $#            > 40 E9 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A2AD38F6D0, 16 bytes long.
 Data: < W!#            > F8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A2AD38FBD0, 16 bytes long.
 Data: < W!#            > D8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A2AD38F5E0, 16 bytes long.
 Data: <P !#            > 50 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A2AD38F310, 16 bytes long.
 Data: <0 !#            > 30 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A2AD38F860, 16 bytes long.
 Data: <  !#            > E0 02 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A2AD38FCC0, 16 bytes long.
 Data: <  !#            > 10 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A2AD38F680, 16 bytes long.
 Data: <p !#            > 70 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A2AD38F7C0, 16 bytes long.
 Data: <   #            > 18 C0 1F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>