Task 38649840

Name test_565-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND0030_0
Workunit 31594410
Created 23 Oct 2026, 22:12:18 UTC
Sent 23 Oct 2026, 22:29:52 UTC
Report deadline 28 Oct 2026, 22:29:52 UTC
Received 24 Oct 2026, 2:51:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648901
Run time 27 min 5 sec
CPU time 24 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,670.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.16 MB
Peak swap size 8.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:05:36 (4612): wrapper (7.9.26016): starting
18:05:36 (4612): 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
18:05:37 (4612): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:05:37 (4612): 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\14\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\14\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) : {3848351} normal block at 0x000002641BC1E420, 8 bytes long.
 Data: <    d   > 00 00 BF 1B 64 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3847199} normal block at 0x000002641BC24730, 1080 bytes long.
 Data: <dB              > 64 42 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002641BC215B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:21:42 (15784): wrapper (7.9.26016): starting
20:21:42 (15784): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1456} normal block at 0x0000025E5FC46BF0, 8 bytes long.
 Data: <   _^   > 00 00 C1 5F 5E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025E5FC46DA0, 1080 bytes long.
 Data: <        H       > 04 0F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
20:31:10 (25852): wrapper (7.9.26016): starting
20:31:10 (25852): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1456} normal block at 0x000001A601D972C0, 8 bytes long.
 Data: <  (     > 00 00 28 02 A6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A601D98280, 1080 bytes long.
 Data: <h%      P       > 68 25 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
20:38:34 (7664): wrapper (7.9.26016): starting
20:38:34 (7664): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1456} normal block at 0x000002BB096C60A0, 8 bytes long.
 Data: <  d     > 00 00 64 09 BB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002BB096C6D90, 1080 bytes long.
 Data: < m      H       > BC 6D 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
20:44:06 (28036): wrapper (7.9.26016): starting
20:44:06 (28036): 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\14\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
20:50:47 (28036): C:/Windows/system32/cmd.exe exited; CPU time 373.140625
20:50:47 (28036): 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: 7783865 bytes.
Dumping objects ->
{1544} normal block at 0x0000014C5E2B4D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1533} normal block at 0x0000014C5E2B5010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1522} normal block at 0x0000014C5E2B5160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1511} normal block at 0x0000014C5E2B4F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1500} normal block at 0x0000014C5E2B5080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1469} normal block at 0x0000014C5E2A9460, 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) : {1456} normal block at 0x0000014C5E2B6C00, 8 bytes long.
 Data: <  #^L   > 00 00 23 5E 4C 01 00 00 
{305} normal block at 0x0000014C5E2B66B0, 8 bytes long.
 Data: <`m+^L   > 60 6D 2B 5E 4C 01 00 00 
{296} normal block at 0x0000014C5E2A6590, 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 0x0000014C5E2B5E90, 16 bytes long.
 Data: <X\+^L           > 58 5C 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014C5E2B65C0, 16 bytes long.
 Data: <0\+^L           > 30 5C 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014C5E2AF940, 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 0x0000014C5E2B6BB0, 16 bytes long.
 Data: < \+^L           > 08 5C 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014C5E2B63E0, 16 bytes long.
 Data: < [+^L           > E0 5B 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014C5E2B62F0, 16 bytes long.
 Data: < [+^L           > B8 5B 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014C5E2B60C0, 16 bytes long.
 Data: < [+^L           > 90 5B 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014C5E2B50F0, 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 0x0000014C5E2B6390, 16 bytes long.
 Data: <  )^L           > C8 F6 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014C5E2AF340, 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 0x0000014C5E2B5E40, 16 bytes long.
 Data: <  )^L           > A0 F6 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014C5E2B6200, 16 bytes long.
 Data: <x )^L           > 78 F6 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014C5E2B6B60, 16 bytes long.
 Data: <P )^L           > 50 F6 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014C5E2B6CA0, 16 bytes long.
 Data: <( )^L           > 28 F6 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014C5E2B6070, 16 bytes long.
 Data: <  )^L           > 00 F6 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014C5E2B6340, 16 bytes long.
 Data: <  )^L           > D8 F5 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014C5E2B0180, 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 0x0000014C5E2B6700, 16 bytes long.
 Data: <  )^L           > B0 F5 29 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014C5E29F5B0, 320 bytes long.
 Data: < g+^L     +^L   > 00 67 2B 5E 4C 01 00 00 80 01 2B 5E 4C 01 00 00 
{275} normal block at 0x0000014C5E2B6C50, 16 bytes long.
 Data: <p[+^L           > 70 5B 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014C5E2B6930, 16 bytes long.
 Data: <H[+^L           > 48 5B 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014C5E2AF640, 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 0x0000014C5E2B6660, 16 bytes long.
 Data: < [+^L           > 20 5B 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014C5E2AFCA0, 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 0x0000014C5E2B5EE0, 16 bytes long.
 Data: <hZ+^L           > 68 5A 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014C5E2B69D0, 16 bytes long.
 Data: <@Z+^L           > 40 5A 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014C5E2B6570, 16 bytes long.
 Data: < Z+^L           > 18 5A 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014C5E2B6B10, 16 bytes long.
 Data: < Y+^L           > F0 59 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014C5E2B5FD0, 16 bytes long.
 Data: < Y+^L           > C8 59 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014C5E2AE420, 16 bytes long.
 Data: < Y+^L           > A0 59 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014C5E2AE2E0, 16 bytes long.
 Data: < N+^L           > C0 4E 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014C5E2B4EC0, 40 bytes long.
 Data: <  *^L   ` *^L   > E0 E2 2A 5E 4C 01 00 00 60 94 2A 5E 4C 01 00 00 
{261} normal block at 0x0000014C5E2AE1A0, 16 bytes long.
 Data: < Y+^L           > 80 59 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014C5E2AD7A0, 16 bytes long.
 Data: <XY+^L           > 58 59 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014C5E2AF880, 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 0x0000014C5E2ADA20, 16 bytes long.
 Data: <0Y+^L           > 30 59 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014C5E2B5930, 992 bytes long.
 Data: <  *^L     *^L   > 20 DA 2A 5E 4C 01 00 00 80 F8 2A 5E 4C 01 00 00 
{93} normal block at 0x0000014C5E2AF580, 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 0x0000014C5E2AE470, 16 bytes long.
 Data: < O+^L           > A0 4F 2B 5E 4C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014C5E2B4FA0, 40 bytes long.
 Data: <p *^L     *^L   > 70 E4 2A 5E 4C 01 00 00 80 F5 2A 5E 4C 01 00 00 
{70} normal block at 0x0000014C5E2AD930, 16 bytes long.
 Data: <   =            > 80 EA 8D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014C5E2ADF20, 16 bytes long.
 Data: <@  =            > 40 E9 8D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014C5E2AD8E0, 16 bytes long.
 Data: < W =            > F8 57 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014C5E2AD890, 16 bytes long.
 Data: < W =            > D8 57 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014C5E2AE240, 16 bytes long.
 Data: <P  =            > 50 04 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014C5E2AD570, 16 bytes long.
 Data: <0  =            > 30 04 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014C5E2AD660, 16 bytes long.
 Data: <   =            > E0 02 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014C5E2ADA70, 16 bytes long.
 Data: <   =            > 10 04 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014C5E2ADCA0, 16 bytes long.
 Data: <p  =            > 70 04 8A 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014C5E2ADD90, 16 bytes long.
 Data: <   =            > 18 C0 88 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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