Task 38686522

Name test_894-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND8733_0
Workunit 31627953
Created 28 Oct 2026, 3:02:20 UTC
Sent 28 Oct 2026, 3:02:24 UTC
Report deadline 2 Nov 2026, 3:02:24 UTC
Received 28 Oct 2026, 5:20:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632067
Run time 1 hours 54 min 33 sec
CPU time 1 hours 50 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,333.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.30 MB
Peak swap size 8.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:06:20 (29184): wrapper (7.9.26016): starting
22:06:20 (29184): 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
22:06:21 (29184): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:06:21 (29184): 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) : {3835350} normal block at 0x000002970F0C0FD0, 8 bytes long.
 Data: <        > 00 00 03 0F 97 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000029710EC46E0, 1080 bytes long.
 Data: <\q              > 5C 71 00 00 CD CD CD CD 88 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002970F0B73A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:12:27 (24760): wrapper (7.9.26016): starting
22:12:27 (24760): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1693} normal block at 0x000002E01F2F9360, 8 bytes long.
 Data: <        > 00 00 8F 1F E0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002E01F2F97E0, 1080 bytes long.
 Data: < |      \       > 98 7C 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
22:21:57 (13076): wrapper (7.9.26016): starting
22:21:57 (13076): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1693} normal block at 0x00000239A4026910, 8 bytes long.
 Data: <  Y 9   > 00 00 59 A4 39 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000239A40271B0, 1080 bytes long.
 Data: <d       \       > 64 0C 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
22:34:08 (30276): wrapper (7.9.26016): starting
22:34:08 (30276): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1693} normal block at 0x0000012DFABB6640, 8 bytes long.
 Data: <    -   > 00 00 07 FB 2D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000012DFABB6DA0, 1080 bytes long.
 Data: <`h      H       > 60 68 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
23:01:19 (7592): wrapper (7.9.26016): starting
23:01:19 (7592): 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
00:20:19 (7592): C:/Windows/system32/cmd.exe exited; CPU time 4690.859375
00:20:19 (7592): 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: 86112192 bytes.
Dumping objects ->
{1781} normal block at 0x000001DF3B4D6270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1770} normal block at 0x000001DF3B4D60B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1759} normal block at 0x000001DF3B4D6740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1748} normal block at 0x000001DF3B4D65F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1737} normal block at 0x000001DF3B4D6580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1706} normal block at 0x000001DF3B4BE430, 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) : {1693} normal block at 0x000001DF3B4D6F80, 8 bytes long.
 Data: <  I;    > 00 00 49 3B DF 01 00 00 
{308} normal block at 0x000001DF3B4D7520, 8 bytes long.
 Data: <`~M;    > 60 7E 4D 3B DF 01 00 00 
{299} normal block at 0x000001DF3B4C8990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001DF3B4D6BC0, 16 bytes long.
 Data: <h}M;            > 68 7D 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DF3B4D6A80, 16 bytes long.
 Data: <@}M;            > 40 7D 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DF3B4D0210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001DF3B4D6E90, 16 bytes long.
 Data: < }M;            > 18 7D 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DF3B4D73E0, 16 bytes long.
 Data: < |M;            > F0 7C 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DF3B4D7340, 16 bytes long.
 Data: < |M;            > C8 7C 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DF3B4D7250, 16 bytes long.
 Data: < |M;            > A0 7C 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF3B4D6660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001DF3B4D77A0, 16 bytes long.
 Data: <  M;            > D8 11 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF3B4CF970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001DF3B4D6F30, 16 bytes long.
 Data: <  M;            > B0 11 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF3B4D6E40, 16 bytes long.
 Data: <  M;            > 88 11 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF3B4D6DF0, 16 bytes long.
 Data: <` M;            > 60 11 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF3B4D6EE0, 16 bytes long.
 Data: <8 M;            > 38 11 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF3B4D7070, 16 bytes long.
 Data: <  M;            > 10 11 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF3B4D72A0, 16 bytes long.
 Data: <  M;            > E8 10 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF3B4CF910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001DF3B4D6DA0, 16 bytes long.
 Data: <  M;            > C0 10 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF3B4D10C0, 320 bytes long.
 Data: < mM;      L;    > A0 6D 4D 3B DF 01 00 00 10 F9 4C 3B DF 01 00 00 
{278} normal block at 0x000001DF3B4D6B20, 16 bytes long.
 Data: < |M;            > 80 7C 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF3B4D7930, 16 bytes long.
 Data: <X|M;            > 58 7C 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF3B4CF850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001DF3B4D6FD0, 16 bytes long.
 Data: <0|M;            > 30 7C 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF3B4CFD90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001DF3B4D6CB0, 16 bytes long.
 Data: <x{M;            > 78 7B 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DF3B4D74D0, 16 bytes long.
 Data: <P{M;            > 50 7B 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF3B4D7980, 16 bytes long.
 Data: <({M;            > 28 7B 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DF3B4D76B0, 16 bytes long.
 Data: < {M;            > 00 7B 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF3B4D7110, 16 bytes long.
 Data: < zM;            > D8 7A 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF3B4D72F0, 16 bytes long.
 Data: < zM;            > B0 7A 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF3B4D7200, 16 bytes long.
 Data: <0dM;            > 30 64 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DF3B4D6430, 40 bytes long.
 Data: < rM;    0 K;    > 00 72 4D 3B DF 01 00 00 30 E4 4B 3B DF 01 00 00 
{264} normal block at 0x000001DF3B4D6B70, 16 bytes long.
 Data: < zM;            > 90 7A 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF3B4D6AD0, 16 bytes long.
 Data: <hzM;            > 68 7A 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF3B4D0150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001DF3B4D7660, 16 bytes long.
 Data: <@zM;            > 40 7A 4D 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF3B4D7A40, 992 bytes long.
 Data: <`vM;    P M;    > 60 76 4D 3B DF 01 00 00 50 01 4D 3B DF 01 00 00 
{96} normal block at 0x000001DF3B4CFE50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001DF3B4D1420, 16 bytes long.
 Data: <  K;            > C0 E3 4B 3B DF 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001DF3B4BE3C0, 40 bytes long.
 Data: <  M;    P L;    > 20 14 4D 3B DF 01 00 00 50 FE 4C 3B DF 01 00 00 
{73} normal block at 0x000001DF3B4D18D0, 16 bytes long.
 Data: <  G             > 80 EA 47 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DF3B4D1510, 16 bytes long.
 Data: <@ G             > 40 E9 47 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DF3B4D1E70, 16 bytes long.
 Data: < WD             > F8 57 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DF3B4D2190, 16 bytes long.
 Data: < WD             > D8 57 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DF3B4D1B00, 16 bytes long.
 Data: <P D             > 50 04 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DF3B4D1880, 16 bytes long.
 Data: <0 D             > 30 04 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DF3B4D2050, 16 bytes long.
 Data: <  D             > E0 02 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DF3B4D14C0, 16 bytes long.
 Data: <  D             > 10 04 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DF3B4D16A0, 16 bytes long.
 Data: <p D             > 70 04 44 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DF3B4D1470, 16 bytes long.
 Data: <  B             > 18 C0 42 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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