Task 38605563

Name	MCL1_A22_A24_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND8948_0
Workunit	31559427
Created	13 Apr 2026, 21:04:11 UTC
Sent	13 Apr 2026, 21:04:19 UTC
Report deadline	18 Apr 2026, 21:04:19 UTC
Received	14 Apr 2026, 1:42:13 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650188
Run time	2 hours 44 min 6 sec
CPU time	2 hours 20 min 33 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	19,417.42 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	466.15 MB
Peak swap size	4.26 GB
Peak disk usage	2.92 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:05:06 (13336): wrapper (7.9.26016): starting
17:05:06 (13336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
17:05:07 (13336): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:07 (13336): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835167} normal block at 0x000002DECE92FFE0, 8 bytes long.
 Data: <        > 00 00 8B CE DE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000002DECE91DB20, 1080 bytes long.
 Data: < (              > AC 28 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002DECE926F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:07:26 (33060): wrapper (7.9.26016): starting
17:07:26 (33060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000161DCC7E090>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000161DCC90390>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000161DCC90D90>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\5\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\5\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) : {1509} normal block at 0x00000223DB485A70, 8 bytes long.
 Data: <    #   > 00 00 9D DB 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000223DB486310, 1080 bytes long.
 Data: <8O      @       > 38 4F 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
Object dump complete.
18:05:11 (9796): wrapper (7.9.26016): starting
18:05:11 (9796): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001F74CA55520, 8 bytes long.
 Data: <   L    > 00 00 A2 4C F7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001F74CA56310, 1080 bytes long.
 Data: <        H       > E8 82 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:10:35 (26500): wrapper (7.9.26016): starting
18:10:35 (26500): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000002711B5B4A10, 8 bytes long.
 Data: <    q   > 00 00 89 1B 71 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002711B5B5D50, 1080 bytes long.
 Data: <        d       > 84 81 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
Object dump complete.
18:40:34 (27776): wrapper (7.9.26016): starting
18:40:34 (27776): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x0000026C07765070, 8 bytes long.
 Data: <    l   > 00 00 AB 07 6C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000026C07766310, 1080 bytes long.
 Data: < 1      H       > F8 31 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:45:32 (12264): wrapper (7.9.26016): starting
18:45:32 (12264): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x000001DD378F48E0, 8 bytes long.
 Data: <   7    > 00 00 F1 37 DD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DD378F5B00, 1080 bytes long.
 Data: <        L       > C8 83 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
20:55:31 (28844): wrapper (7.9.26016): starting
20:55:31 (28844): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x0000023AB3CE4C20, 8 bytes long.
 Data: <    :   > 00 00 C6 B3 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000023AB3CE5D00, 1080 bytes long.
 Data: <Dq      T       > 44 71 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
Object dump complete.
20:59:55 (3092): wrapper (7.9.26016): starting
20:59:55 (3092): 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\5\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: Exiting with failure status due to previous errors
21:41:39 (3092): C:/Windows/system32/cmd.exe exited; CPU time 2173.468750
21:41:39 (3092): 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: 54430718 bytes.
Dumping objects ->
{1597} normal block at 0x000001F144A84400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1586} normal block at 0x000001F144A845C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x000001F144A84390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1564} normal block at 0x000001F144A84320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x000001F144A84550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1522} normal block at 0x000001F144A6FE10, 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) : {1509} normal block at 0x000001F144A85700, 8 bytes long.
 Data: <   D    > 00 00 DE 44 F1 01 00 00 
{309} normal block at 0x000001F144A854D0, 8 bytes long.
 Data: < c D    > 10 63 A8 44 F1 01 00 00 
{300} normal block at 0x000001F144A777E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F144A85890, 16 bytes long.
 Data: < b D            > 18 62 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F144A85980, 16 bytes long.
 Data: < a D            > F0 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F144A81240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F144A856B0, 16 bytes long.
 Data: < a D            > C8 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F144A85CA0, 16 bytes long.
 Data: < a D            > A0 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F144A85840, 16 bytes long.
 Data: <xa D            > 78 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F144A85E80, 16 bytes long.
 Data: <Pa D            > 50 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F144A84630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F144A85200, 16 bytes long.
 Data: <   D            > E8 B8 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F144A807C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F144A855C0, 16 bytes long.
 Data: <   D            > C0 B8 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F144A85AC0, 16 bytes long.
 Data: <   D            > 98 B8 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F144A85B60, 16 bytes long.
 Data: <p  D            > 70 B8 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F144A85B10, 16 bytes long.
 Data: <H  D            > 48 B8 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F144A852A0, 16 bytes long.
 Data: <   D            > 20 B8 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F144A85160, 16 bytes long.
 Data: <   D            > F8 B7 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F144A80700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F144A85110, 16 bytes long.
 Data: <   D            > D0 B7 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F144A6B7D0, 320 bytes long.
 Data: < Q D       D    > 10 51 A8 44 F1 01 00 00 00 07 A8 44 F1 01 00 00 
{279} normal block at 0x000001F144A85A70, 16 bytes long.
 Data: <0a D            > 30 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F144A857F0, 16 bytes long.
 Data: < a D            > 08 61 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F144A80880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F144A84F30, 16 bytes long.
 Data: < ` D            > E0 60 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F144A812A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F144A858E0, 16 bytes long.
 Data: <(` D            > 28 60 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F144A850C0, 16 bytes long.
 Data: < ` D            > 00 60 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F144A857A0, 16 bytes long.
 Data: < _ D            > D8 5F A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F144A85750, 16 bytes long.
 Data: < _ D            > B0 5F A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F144A85BB0, 16 bytes long.
 Data: < _ D            > 88 5F A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F144A85E30, 16 bytes long.
 Data: <`_ D            > 60 5F A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F144A85D90, 16 bytes long.
 Data: < D D            > E0 44 A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F144A844E0, 40 bytes long.
 Data: < ] D       D    > 90 5D A8 44 F1 01 00 00 10 FE A6 44 F1 01 00 00 
{265} normal block at 0x000001F144A85660, 16 bytes long.
 Data: <@_ D            > 40 5F A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F144A85520, 16 bytes long.
 Data: < _ D            > 18 5F A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F144A80DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F144A85C50, 16 bytes long.
 Data: < ^ D            > F0 5E A8 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F144A85EF0, 992 bytes long.
 Data: <P\ D       D    > 50 5C A8 44 F1 01 00 00 C0 0D A8 44 F1 01 00 00 
{97} normal block at 0x000001F144A806A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F144A7F4E0, 16 bytes long.
 Data: <   D            > 20 D7 A6 44 F1 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F144A6D720, 40 bytes long.
 Data: <   D       D    > E0 F4 A7 44 F1 01 00 00 A0 06 A8 44 F1 01 00 00 
{74} normal block at 0x000001F144A7F940, 16 bytes long.
 Data: <                > 80 EA F6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F144A80070, 16 bytes long.
 Data: <@               > 40 E9 F6 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F144A7FFD0, 16 bytes long.
 Data: < W              > F8 57 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F144A7F8F0, 16 bytes long.
 Data: < W              > D8 57 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F144A7F990, 16 bytes long.
 Data: <P               > 50 04 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F144A80250, 16 bytes long.
 Data: <0               > 30 04 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F144A7FEE0, 16 bytes long.
 Data: <                > E0 02 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F144A7FB70, 16 bytes long.
 Data: <                > 10 04 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F144A7FE90, 16 bytes long.
 Data: <p               > 70 04 F3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F144A7FC60, 16 bytes long.
 Data: <                > 18 C0 F1 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>