Task 38599561

Name	MCL1_A02_A25_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND5259_1
Workunit	31554263
Created	8 Apr 2026, 18:54:54 UTC
Sent	8 Apr 2026, 18:54:58 UTC
Report deadline	13 Apr 2026, 18:54:58 UTC
Received	9 Apr 2026, 1:20:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	643627
Run time	1 hours 55 min 41 sec
CPU time	1 hours 50 min 24 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	508.00 MB
Peak swap size	12.84 GB
Peak disk usage	2.92 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:53:18 (101540): wrapper (7.9.26016): starting
17:53:18 (101540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A25_0.pdb
QB_A02_A25_0.xml
QB_A02_A25.inpcrd
QB_A02_A25_input.yaml
QB_A02_A25.pdb
QB_A02_A25.prmtop
QB_A02_A25_sys.xml
run.bat
run.sh
17:53:21 (101540): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:53:21 (101540): 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 0x000002180DE2D750, 8 bytes long.
 Data: <        > 00 00 DB 0D 18 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002180FC253F0, 1080 bytes long.
 Data: <TG              > 54 47 01 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002180DE20F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:43:08 (106052): wrapper (7.9.26016): starting
18:43:08 (106052): 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
20:12:20 (106052): C:/Windows/system32/cmd.exe exited; CPU time 5145.937500
20:12:20 (106052): 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: 113450001 bytes.
Dumping objects ->
{1835} normal block at 0x00000280AFE57010, 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 0x00000280AFE57320, 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 0x00000280AFE57390, 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 0x00000280AFE574E0, 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 0x00000280AFE57160, 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 0x00000280AFE3EF20, 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 0x00000280AFE58770, 8 bytes long.
 Data: <  &     > 00 00 26 B0 80 02 00 00 
{307} normal block at 0x00000280AFE57C30, 8 bytes long.
 Data: <        > 00 8C E5 AF 80 02 00 00 
{298} normal block at 0x00000280AFE44810, 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 0x00000280AFE579B0, 16 bytes long.
 Data: <                > 08 8B E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000280AFE581D0, 16 bytes long.
 Data: <                > E0 8A E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000280AFE51C50, 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 0x00000280AFE57960, 16 bytes long.
 Data: <                > B8 8A E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000280AFE578C0, 16 bytes long.
 Data: <                > 90 8A E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000280AFE58090, 16 bytes long.
 Data: <h               > 68 8A E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000280AFE580E0, 16 bytes long.
 Data: <@               > 40 8A E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000280AFE57710, 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 0x00000280AFE58680, 16 bytes long.
 Data: <                > D8 13 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000280AFE52190, 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 0x00000280AFE583B0, 16 bytes long.
 Data: <                > B0 13 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000280AFE58040, 16 bytes long.
 Data: <                > 88 13 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000280AFE57FF0, 16 bytes long.
 Data: <`               > 60 13 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000280AFE57EB0, 16 bytes long.
 Data: <8               > 38 13 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000280AFE58720, 16 bytes long.
 Data: <                > 10 13 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000280AFE57E10, 16 bytes long.
 Data: <                > E8 12 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000280AFE51CB0, 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 0x00000280AFE585E0, 16 bytes long.
 Data: <                > C0 12 E4 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000280AFE412C0, 320 bytes long.
 Data: <                > E0 85 E5 AF 80 02 00 00 B0 1C E5 AF 80 02 00 00 
{277} normal block at 0x00000280AFE57D70, 16 bytes long.
 Data: <                > 20 8A E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000280AFE57DC0, 16 bytes long.
 Data: <                > F8 89 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000280AFE524F0, 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 0x00000280AFE57870, 16 bytes long.
 Data: <                > D0 89 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000280AFE52070, 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 0x00000280AFE584F0, 16 bytes long.
 Data: <                > 18 89 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000280AFE57910, 16 bytes long.
 Data: <                > F0 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000280AFE58590, 16 bytes long.
 Data: <                > C8 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000280AFE586D0, 16 bytes long.
 Data: <                > A0 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000280AFE58130, 16 bytes long.
 Data: <x               > 78 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000280AFE57FA0, 16 bytes long.
 Data: <P               > 50 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000280AFE57820, 16 bytes long.
 Data: < p              > F0 70 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000280AFE570F0, 40 bytes long.
 Data: < x              > 20 78 E5 AF 80 02 00 00 20 EF E3 AF 80 02 00 00 
{263} normal block at 0x00000280AFE57F50, 16 bytes long.
 Data: <0               > 30 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000280AFE584A0, 16 bytes long.
 Data: <                > 08 88 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000280AFE52010, 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 0x00000280AFE58180, 16 bytes long.
 Data: <                > E0 87 E5 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000280AFE587E0, 992 bytes long.
 Data: <                > 80 81 E5 AF 80 02 00 00 10 20 E5 AF 80 02 00 00 
{95} normal block at 0x00000280AFE52430, 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 0x00000280AFE4FBB0, 16 bytes long.
 Data: <                > B0 EE E3 AF 80 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000280AFE3EEB0, 40 bytes long.
 Data: <        0$      > B0 FB E4 AF 80 02 00 00 30 24 E5 AF 80 02 00 00 
{72} normal block at 0x00000280AFE4F520, 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 0x00000280AFE50100, 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 0x00000280AFE50010, 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 0x00000280AFE4FFC0, 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 0x00000280AFE4FA20, 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 0x00000280AFE4FC00, 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 0x00000280AFE4F750, 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 0x00000280AFE4FDE0, 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 0x00000280AFE4FCF0, 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 0x00000280AFE4F4D0, 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>
]]>