Task 38688091

Name test_827-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND2394_0
Workunit 31629460
Created 28 Oct 2026, 11:36:15 UTC
Sent 28 Oct 2026, 11:36:21 UTC
Report deadline 2 Nov 2026, 11:36:21 UTC
Received 28 Oct 2026, 14:04:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 28 min 1 sec
CPU time 25 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.41 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:45:21 (14004): wrapper (7.9.26016): starting
07:45:21 (14004): 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
07:45:22 (14004): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:45:22 (14004): 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 'F:\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 'F:\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) : {3835110} normal block at 0x000001FCE748ED50, 8 bytes long.
 Data: <        > 00 00 88 E7 FC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001FCE7495950, 1080 bytes long.
 Data: <Pc      l       > 50 63 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FCE74866A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:55:25 (18208): wrapper (7.9.26016): starting
07:55:25 (18208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1454} normal block at 0x0000019F552E6A80, 8 bytes long.
 Data: <   U    > 00 00 8F 55 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000019F552E58D0, 1080 bytes long.
 Data: < y      H       > F0 79 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
08:00:33 (6836): wrapper (7.9.26016): starting
08:00:33 (6836): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1454} normal block at 0x000001DA83336AC0, 8 bytes long.
 Data: <        > 00 00 8F 83 DA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001DA833358C0, 1080 bytes long.
 Data: <8       P       > 38 88 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
08:49:19 (30712): wrapper (7.9.26016): starting
08:49:19 (30712): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1454} normal block at 0x000002191DA06DA0, 8 bytes long.
 Data: <        > 00 00 D7 1D 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002191DA058D0, 1080 bytes long.
 Data: < e      H       > 88 65 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
08:53:36 (20172): wrapper (7.9.26016): starting
08:53:36 (20172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1454} normal block at 0x000001C6D4F87080, 8 bytes long.
 Data: <  <     > 00 00 3C D5 C6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001C6D4F857F0, 1080 bytes long.
 Data: <8}      `       > 38 7D 00 00 CD CD CD CD 60 01 00 00 00 00 00 00 
Object dump complete.
08:58:44 (26644): wrapper (7.9.26016): starting
08:58:44 (26644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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
09:03:55 (26644): C:/Windows/system32/cmd.exe exited; CPU time 271.000000
09:03:55 (26644): 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: 5745574 bytes.
Dumping objects ->
{1542} normal block at 0x000001440F641890, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x000001440F641CF0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1520} normal block at 0x000001440F641C10, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1509} normal block at 0x000001440F641F20, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1498} normal block at 0x000001440F641EB0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{1467} normal block at 0x000001440F62FFE0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001440F6467F0, 8 bytes long.
 Data: <  a D   > 00 00 61 0F 44 01 00 00 
{307} normal block at 0x000001440F6462A0, 8 bytes long.
 Data: < Vd D   > E0 56 64 0F 44 01 00 00 
{298} normal block at 0x000001440F637CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001440F646160, 16 bytes long.
 Data: < `d D           > 18 60 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001440F6470B0, 16 bytes long.
 Data: < _d D           > F0 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001440F63ECF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001440F646610, 16 bytes long.
 Data: < _d D           > C8 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001440F646D90, 16 bytes long.
 Data: < _d D           > A0 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001440F6463E0, 16 bytes long.
 Data: <x_d D           > 78 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001440F646980, 16 bytes long.
 Data: <P_d D           > 50 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001440F641BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001440F646E80, 16 bytes long.
 Data: <  b D           > 18 CF 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001440F63E7B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001440F646ED0, 16 bytes long.
 Data: <  b D           > F0 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001440F646750, 16 bytes long.
 Data: <  b D           > C8 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001440F646B60, 16 bytes long.
 Data: <  b D           > A0 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001440F646A70, 16 bytes long.
 Data: <x b D           > 78 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001440F646700, 16 bytes long.
 Data: <P b D           > 50 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001440F646930, 16 bytes long.
 Data: <( b D           > 28 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001440F63EB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001440F646200, 16 bytes long.
 Data: <  b D           > 00 CE 62 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001440F62CE00, 320 bytes long.
 Data: < bd D     c D   > 00 62 64 0F 44 01 00 00 10 EB 63 0F 44 01 00 00 
{277} normal block at 0x000001440F646570, 16 bytes long.
 Data: <0_d D           > 30 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001440F646250, 16 bytes long.
 Data: < _d D           > 08 5F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001440F63E9F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001440F646FC0, 16 bytes long.
 Data: < ^d D           > E0 5E 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001440F63E870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001440F6468E0, 16 bytes long.
 Data: <(^d D           > 28 5E 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001440F646430, 16 bytes long.
 Data: < ^d D           > 00 5E 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001440F646BB0, 16 bytes long.
 Data: < ]d D           > D8 5D 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001440F646CA0, 16 bytes long.
 Data: < ]d D           > B0 5D 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001440F646DE0, 16 bytes long.
 Data: < ]d D           > 88 5D 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001440F641100, 16 bytes long.
 Data: <`]d D           > 60 5D 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001440F640FC0, 16 bytes long.
 Data: <  d D           > 90 1F 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001440F641F90, 40 bytes long.
 Data: <  d D     b D   > C0 0F 64 0F 44 01 00 00 E0 FF 62 0F 44 01 00 00 
{263} normal block at 0x000001440F640610, 16 bytes long.
 Data: <@]d D           > 40 5D 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001440F640E30, 16 bytes long.
 Data: < ]d D           > 18 5D 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001440F63EC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001440F640CF0, 16 bytes long.
 Data: < \d D           > F0 5C 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001440F645CF0, 992 bytes long.
 Data: <  d D     c D   > F0 0C 64 0F 44 01 00 00 90 EC 63 0F 44 01 00 00 
{95} normal block at 0x000001440F63F110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001440F640480, 16 bytes long.
 Data: <0 d D           > 30 1B 64 0F 44 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001440F641B30, 40 bytes long.
 Data: <  d D     c D   > 80 04 64 0F 44 01 00 00 10 F1 63 0F 44 01 00 00 
{72} normal block at 0x000001440F640840, 16 bytes long.
 Data: <   _            > 80 EA 84 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001440F640890, 16 bytes long.
 Data: <@  _            > 40 E9 84 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001440F6407F0, 16 bytes long.
 Data: < W _            > F8 57 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001440F641010, 16 bytes long.
 Data: < W _            > D8 57 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001440F6404D0, 16 bytes long.
 Data: <P  _            > 50 04 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001440F640750, 16 bytes long.
 Data: <0  _            > 30 04 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001440F641240, 16 bytes long.
 Data: <   _            > E0 02 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001440F640660, 16 bytes long.
 Data: <   _            > 10 04 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001440F641290, 16 bytes long.
 Data: <p  _            > 70 04 81 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001440F640520, 16 bytes long.
 Data: <   _            > 18 C0 7F 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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