Task 38679697

Name test_101-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND7693_0
Workunit 31621461
Created 26 Oct 2026, 21:26:39 UTC
Sent 26 Oct 2026, 21:26:44 UTC
Report deadline 31 Oct 2026, 21:26:44 UTC
Received 26 Oct 2026, 23:39:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 26 min 6 sec
CPU time 24 min 17 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 704.24 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:27:42 (15352): wrapper (7.9.26016): starting
16:27:42 (15352): 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
16:27:43 (15352): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:27:43 (15352): 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) : {3835106} normal block at 0x000001540DEDEC50, 8 bytes long.
 Data: <  3 T   > 00 00 33 0E 54 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001540DECE010, 1080 bytes long.
 Data: < L      T       > E4 4C 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001540DED73B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:31:20 (6712): wrapper (7.9.26016): starting
17:31:20 (6712): 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) : {1452} normal block at 0x0000017C48E570D0, 8 bytes long.
 Data: <  JI|   > 00 00 4A 49 7C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000017C48E57690, 1080 bytes long.
 Data: < K      L       > A8 4B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
18:11:43 (12912): wrapper (7.9.26016): starting
18:11:43 (12912): 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) : {1452} normal block at 0x000001E5B16F6B20, 8 bytes long.
 Data: <        > 00 00 B8 B1 E5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E5B16F7270, 1080 bytes long.
 Data: < d      H       > 10 64 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:18:06 (13000): wrapper (7.9.26016): starting
18:18:06 (13000): 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) : {1452} normal block at 0x000001B3E2237500, 8 bytes long.
 Data: <  i     > 00 00 69 E2 B3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B3E22382E0, 1080 bytes long.
 Data: < j      P       > 9C 6A 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
18:23:15 (13224): wrapper (7.9.26016): starting
18:23:15 (13224): 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
18:38:50 (13224): C:/Windows/system32/cmd.exe exited; CPU time 879.921875
18:38:50 (13224): 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: 18265258 bytes.
Dumping objects ->
{1540} normal block at 0x000001E44F3D8340, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x000001E44F3D80A0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000001E44F3D8570, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1507} normal block at 0x000001E44F3D8500, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1496} normal block at 0x000001E44F3D83B0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{1465} normal block at 0x000001E44F3C02B0, 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) : {1452} normal block at 0x000001E44F3D9B40, 8 bytes long.
 Data: <   P    > 00 00 E8 50 E4 01 00 00 
{305} normal block at 0x000001E44F3D9550, 8 bytes long.
 Data: <  =O    > B0 9B 3D 4F E4 01 00 00 
{296} normal block at 0x000001E44F3C8890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E44F3D9AF0, 16 bytes long.
 Data: <  =O            > A8 8A 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E44F3D94B0, 16 bytes long.
 Data: <  =O            > 80 8A 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E44F3D40C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E44F3D9190, 16 bytes long.
 Data: <X =O            > 58 8A 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E44F3D90F0, 16 bytes long.
 Data: <0 =O            > 30 8A 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E44F3D8E20, 16 bytes long.
 Data: <  =O            > 08 8A 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E44F3D9460, 16 bytes long.
 Data: <  =O            > E0 89 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E44F3D82D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E44F3D8C40, 16 bytes long.
 Data: <h ;O            > 68 CE 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E44F3D3AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E44F3D9AA0, 16 bytes long.
 Data: <@ ;O            > 40 CE 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E44F3D9320, 16 bytes long.
 Data: <  ;O            > 18 CE 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E44F3D8BF0, 16 bytes long.
 Data: <  ;O            > F0 CD 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E44F3D9A50, 16 bytes long.
 Data: <  ;O            > C8 CD 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E44F3D99B0, 16 bytes long.
 Data: <  ;O            > A0 CD 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E44F3D9960, 16 bytes long.
 Data: <x ;O            > 78 CD 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E44F3D4600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E44F3D9A00, 16 bytes long.
 Data: <P ;O            > 50 CD 3B 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E44F3BCD50, 320 bytes long.
 Data: <  =O     F=O    > 00 9A 3D 4F E4 01 00 00 00 46 3D 4F E4 01 00 00 
{275} normal block at 0x000001E44F3D9910, 16 bytes long.
 Data: <  =O            > C0 89 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E44F3D98C0, 16 bytes long.
 Data: <  =O            > 98 89 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E44F3D4420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E44F3D9370, 16 bytes long.
 Data: <p =O            > 70 89 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E44F3D3D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E44F3D9410, 16 bytes long.
 Data: <  =O            > B8 88 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E44F3D95F0, 16 bytes long.
 Data: <  =O            > 90 88 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E44F3D91E0, 16 bytes long.
 Data: <h =O            > 68 88 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E44F3D9050, 16 bytes long.
 Data: <@ =O            > 40 88 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E44F3D9870, 16 bytes long.
 Data: <  =O            > 18 88 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E44F3D00F0, 16 bytes long.
 Data: <  =O            > F0 87 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E44F3CF7E0, 16 bytes long.
 Data: <  =O            > 90 84 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E44F3D8490, 40 bytes long.
 Data: <  <O      <O    > E0 F7 3C 4F E4 01 00 00 B0 02 3C 4F E4 01 00 00 
{261} normal block at 0x000001E44F3CFC40, 16 bytes long.
 Data: <  =O            > D0 87 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E44F3CFB50, 16 bytes long.
 Data: <  =O            > A8 87 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E44F3D3F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E44F3CFB00, 16 bytes long.
 Data: <  =O            > 80 87 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E44F3D8780, 992 bytes long.
 Data: <  <O    @?=O    > 00 FB 3C 4F E4 01 00 00 40 3F 3D 4F E4 01 00 00 
{93} normal block at 0x000001E44F3D3BE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E44F3CFCE0, 16 bytes long.
 Data: <  =O            > 20 84 3D 4F E4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E44F3D8420, 40 bytes long.
 Data: <  <O     ;=O    > E0 FC 3C 4F E4 01 00 00 E0 3B 3D 4F E4 01 00 00 
{70} normal block at 0x000001E44F3CFC90, 16 bytes long.
 Data: <  nz            > 80 EA 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E44F3CF9C0, 16 bytes long.
 Data: <@ nz            > 40 E9 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E44F3CF920, 16 bytes long.
 Data: < Wkz            > F8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E44F3CFEC0, 16 bytes long.
 Data: < Wkz            > D8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E44F3D02D0, 16 bytes long.
 Data: <P kz            > 50 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E44F3D0280, 16 bytes long.
 Data: <0 kz            > 30 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E44F3D0000, 16 bytes long.
 Data: <  kz            > E0 02 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E44F3D0410, 16 bytes long.
 Data: <  kz            > 10 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E44F3D03C0, 16 bytes long.
 Data: <p kz            > 70 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E44F3D0050, 16 bytes long.
 Data: <  iz            > 18 C0 69 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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