Task 38598073

Name	MCL1_A35_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND7640_2
Workunit	31553150
Created	8 Apr 2026, 8:52:52 UTC
Sent	8 Apr 2026, 8:56:48 UTC
Report deadline	13 Apr 2026, 8:56:48 UTC
Received	8 Apr 2026, 16:55:46 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	643627
Run time	1 hours 47 min 45 sec
CPU time	1 hours 41 min 45 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	83,076.53 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	518.63 MB
Peak swap size	12.85 GB
Peak disk usage	2.89 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:27:49 (87548): wrapper (7.9.26016): starting
09:27:49 (87548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
09:27:50 (87548): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:27:50 (87548): 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\24\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\24\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) : {3835403} normal block at 0x000002154FCFDFC0, 8 bytes long.
 Data: <   O    > 00 00 CA 4F 15 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000021551AC5B50, 1080 bytes long.
 Data: <                > 00 8D 01 00 CD CD CD CD C4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002154FCF18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:21:12 (104000): wrapper (7.9.26016): starting
11:21:12 (104000): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1747} normal block at 0x00000255F8815E20, 8 bytes long.
 Data: <    U   > 00 00 C1 F8 55 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000255F8816DA0, 1080 bytes long.
 Data: < k              > 14 6B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
11:26:21 (106616): wrapper (7.9.26016): starting
11:26:21 (106616): 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\24\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
11:53:32 (106616): C:/Windows/system32/cmd.exe exited; CPU time 1567.406250
11:53:32 (106616): 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: 34517271 bytes.
Dumping objects ->
{1835} normal block at 0x000001F0257F51A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1824} normal block at 0x000001F0257F54B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1813} normal block at 0x000001F0257F5050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1802} normal block at 0x000001F0257F5750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1791} normal block at 0x000001F0257F5130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1760} normal block at 0x000001F0257F4F50, 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) : {1747} normal block at 0x000001F0257F6520, 8 bytes long.
 Data: <  y%    > 00 00 79 25 F0 01 00 00 
{307} normal block at 0x000001F0257F6BB0, 8 bytes long.
 Data: <@p %    > 40 70 7F 25 F0 01 00 00 
{298} normal block at 0x000001F0257E2C30, 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 0x000001F0257F68E0, 16 bytes long.
 Data: <Ho %            > 48 6F 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F0257F6200, 16 bytes long.
 Data: < o %            > 20 6F 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F0257F0760, 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 0x000001F0257F66B0, 16 bytes long.
 Data: < n %            > F8 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F0257F6570, 16 bytes long.
 Data: < n %            > D0 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F0257F60C0, 16 bytes long.
 Data: < n %            > A8 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F0257F6AC0, 16 bytes long.
 Data: < n %            > 80 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0257F5670, 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 0x000001F0257F64D0, 16 bytes long.
 Data: < N %            > E8 4E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F0257F0700, 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 0x000001F0257F63E0, 16 bytes long.
 Data: < N %            > C0 4E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F0257F6070, 16 bytes long.
 Data: < N %            > 98 4E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F0257F6110, 16 bytes long.
 Data: <pN %            > 70 4E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F0257F6020, 16 bytes long.
 Data: <HN %            > 48 4E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0257F5F30, 16 bytes long.
 Data: < N %            > 20 4E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F0257F6340, 16 bytes long.
 Data: < M %            > F8 4D 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F0257F01C0, 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 0x000001F0257F6610, 16 bytes long.
 Data: < M %            > D0 4D 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F0257F4DD0, 320 bytes long.
 Data: < f %       %    > 10 66 7F 25 F0 01 00 00 C0 01 7F 25 F0 01 00 00 
{277} normal block at 0x000001F0257F6480, 16 bytes long.
 Data: <`n %            > 60 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F0257F6B10, 16 bytes long.
 Data: <8n %            > 38 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0257F06A0, 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 0x000001F0257F6890, 16 bytes long.
 Data: < n %            > 10 6E 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0257F0880, 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 0x000001F0257F62F0, 16 bytes long.
 Data: <Xm %            > 58 6D 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F0257F67A0, 16 bytes long.
 Data: <0m %            > 30 6D 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F0257F62A0, 16 bytes long.
 Data: < m %            > 08 6D 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0257F5FD0, 16 bytes long.
 Data: < l %            > E0 6C 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0257F5E90, 16 bytes long.
 Data: < l %            > B8 6C 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0257F5D00, 16 bytes long.
 Data: < l %            > 90 6C 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0257F6B60, 16 bytes long.
 Data: <@T %            > 40 54 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0257F5440, 40 bytes long.
 Data: <`k %    PO %    > 60 6B 7F 25 F0 01 00 00 50 4F 7F 25 F0 01 00 00 
{263} normal block at 0x000001F0257F65C0, 16 bytes long.
 Data: <pl %            > 70 6C 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F0257F6430, 16 bytes long.
 Data: <Hl %            > 48 6C 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F0257EFD40, 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 0x000001F0257F5F80, 16 bytes long.
 Data: < l %            > 20 6C 7F 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0257F6C20, 992 bytes long.
 Data: < _ %    @ ~%    > 80 5F 7F 25 F0 01 00 00 40 FD 7E 25 F0 01 00 00 
{95} normal block at 0x000001F0257F03A0, 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 0x000001F0257ED840, 16 bytes long.
 Data: <  }%            > 80 CB 7D 25 F0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F0257DCB80, 40 bytes long.
 Data: <@ ~%       %    > 40 D8 7E 25 F0 01 00 00 A0 03 7F 25 F0 01 00 00 
{72} normal block at 0x000001F0257EE510, 16 bytes long.
 Data: <  Sn            > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F0257EDD90, 16 bytes long.
 Data: <@ Sn            > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F0257EE560, 16 bytes long.
 Data: < WPn            > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F0257ED980, 16 bytes long.
 Data: < WPn            > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F0257EDA20, 16 bytes long.
 Data: <P Pn            > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F0257EE1A0, 16 bytes long.
 Data: <0 Pn            > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F0257EDAC0, 16 bytes long.
 Data: <  Pn            > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0257EDF20, 16 bytes long.
 Data: <  Pn            > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0257EE0B0, 16 bytes long.
 Data: <p Pn            > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0257EDA70, 16 bytes long.
 Data: <  Nn            > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>