Task 38602536

Name	MCL1_A28_A25_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND1284_1
Workunit	31556930
Created	10 Apr 2026, 3:17:16 UTC
Sent	10 Apr 2026, 3:17:21 UTC
Report deadline	15 Apr 2026, 3:17:21 UTC
Received	10 Apr 2026, 20:37:50 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	630739
Run time	8 hours 35 min 43 sec
CPU time	8 hours 24 min 30 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	15,304.34 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	449.50 MB
Peak swap size	11.04 GB
Peak disk usage	3.65 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:21:49 (60228): wrapper (7.9.26016): starting
06:21:49 (60228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
06:23:06 (60228): Library/usr/bin/tar.exe exited; CPU time 0.093750
06:23:06 (60228): 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\1\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\1\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.
07:54:44 (34092): wrapper (7.9.26016): starting
07:54:44 (34092): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
08:04:31 (17976): wrapper (7.9.26016): starting
08:04:31 (17976): 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\1\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
16:37:10 (17976): C:/Windows/system32/cmd.exe exited; CPU time 30270.421875
16:37:10 (17976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 597069392 bytes.
Dumping objects ->
{1628} normal block at 0x000002B9BFC653C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1617} normal block at 0x000002B9BFC65120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1606} normal block at 0x000002B9BFC65350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1595} normal block at 0x000002B9BFC657B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1584} normal block at 0x000002B9BFC65190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1553} normal block at 0x000002B9BFC4FD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x000002B9BFC4D5B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1539} normal block at 0x000002B9BFC65960, 8 bytes long.
 Data: <        > 00 00 03 C0 B9 02 00 00 
{915} normal block at 0x000002B9BFC51780, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000002B9BFC664A0, 8 bytes long.
 Data: < l      > A0 6C C6 BF B9 02 00 00 
{298} normal block at 0x000002B9BFC52090, 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 0x000002B9BFC65E10, 16 bytes long.
 Data: < k              > A8 6B C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B9BFC664F0, 16 bytes long.
 Data: < k              > 80 6B C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B9BFC60B40, 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 0x000002B9BFC65FF0, 16 bytes long.
 Data: <Xk              > 58 6B C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B9BFC65C30, 16 bytes long.
 Data: <0k              > 30 6B C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B9BFC65FA0, 16 bytes long.
 Data: < k              > 08 6B C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B9BFC665E0, 16 bytes long.
 Data: < j              > E0 6A C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B9BFC652E0, 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 0x000002B9BFC667C0, 16 bytes long.
 Data: <                > 18 F9 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B9BFC61020, 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 0x000002B9BFC66770, 16 bytes long.
 Data: <                > F0 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B9BFC65A50, 16 bytes long.
 Data: <                > C8 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B9BFC666D0, 16 bytes long.
 Data: <                > A0 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B9BFC65C80, 16 bytes long.
 Data: <x               > 78 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B9BFC65CD0, 16 bytes long.
 Data: <P               > 50 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B9BFC65BE0, 16 bytes long.
 Data: <(               > 28 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B9BFC614A0, 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 0x000002B9BFC659B0, 16 bytes long.
 Data: <                > 00 F8 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B9BFC4F800, 320 bytes long.
 Data: < Y              > B0 59 C6 BF B9 02 00 00 A0 14 C6 BF B9 02 00 00 
{277} normal block at 0x000002B9BFC65F50, 16 bytes long.
 Data: < j              > C0 6A C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B9BFC66680, 16 bytes long.
 Data: < j              > 98 6A C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B9BFC60AE0, 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 0x000002B9BFC66220, 16 bytes long.
 Data: <pj              > 70 6A C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B9BFC610E0, 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 0x000002B9BFC65DC0, 16 bytes long.
 Data: < i              > B8 69 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B9BFC65A00, 16 bytes long.
 Data: < i              > 90 69 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B9BFC65B40, 16 bytes long.
 Data: <hi              > 68 69 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B9BFC65F00, 16 bytes long.
 Data: <@i              > 40 69 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B9BFC65910, 16 bytes long.
 Data: < i              > 18 69 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B9BFC65D20, 16 bytes long.
 Data: < h              > F0 68 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B9BFC66810, 16 bytes long.
 Data: < U              > 80 55 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B9BFC65580, 40 bytes long.
 Data: < h      @       > 10 68 C6 BF B9 02 00 00 40 FD C4 BF B9 02 00 00 
{263} normal block at 0x000002B9BFC658C0, 16 bytes long.
 Data: < h              > D0 68 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B9BFC65EB0, 16 bytes long.
 Data: < h              > A8 68 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B9BFC61080, 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 0x000002B9BFC66360, 16 bytes long.
 Data: < h              > 80 68 C6 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B9BFC66880, 992 bytes long.
 Data: <`c              > 60 63 C6 BF B9 02 00 00 80 10 C6 BF B9 02 00 00 
{95} normal block at 0x000002B9BFC61260, 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 0x000002B9BFC5DCD0, 16 bytes long.
 Data: <                > B0 E2 C4 BF B9 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B9BFC4E2B0, 40 bytes long.
 Data: <        `       > D0 DC C5 BF B9 02 00 00 60 12 C6 BF B9 02 00 00 
{72} normal block at 0x000002B9BFC5DF50, 16 bytes long.
 Data: <  &I            > 80 EA 26 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B9BFC5DAA0, 16 bytes long.
 Data: <@ &I            > 40 E9 26 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B9BFC5DE60, 16 bytes long.
 Data: < W#I            > F8 57 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B9BFC5DB40, 16 bytes long.
 Data: < W#I            > D8 57 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B9BFC5D7D0, 16 bytes long.
 Data: <P #I            > 50 04 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B9BFC5D370, 16 bytes long.
 Data: <0 #I            > 30 04 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B9BFC5DBE0, 16 bytes long.
 Data: <  #I            > E0 02 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B9BFC5D500, 16 bytes long.
 Data: <  #I            > 10 04 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B9BFC5DB90, 16 bytes long.
 Data: <p #I            > 70 04 23 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B9BFC5D9B0, 16 bytes long.
 Data: <  !I            > 18 C0 21 49 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>