Task 38621880

Name	MCL1_A30_A15_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND1131_0
Workunit	31572719
Created	20 Apr 2026, 11:58:36 UTC
Sent	20 Apr 2026, 11:58:37 UTC
Report deadline	25 Apr 2026, 11:58:37 UTC
Received	21 Apr 2026, 10:11:17 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	627437
Run time	3 hours 54 min 19 sec
CPU time	3 hours 50 min
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	6,908.23 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	441.98 MB
Peak swap size	12.46 GB
Peak disk usage	2.91 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:00:01 (15368): wrapper (7.9.26016): starting
14:00:01 (15368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
14:00:02 (15368): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:00:02 (15368): 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\25\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\25\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.
19:15:51 (22412): wrapper (7.9.26016): starting
19:15:51 (22412): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1550} normal block at 0x000001BF10F95F20, 8 bytes long.
 Data: <  D     > 00 00 44 11 BF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001BF10F96CC0, 1080 bytes long.
 Data: < X              > C0 58 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
08:16:21 (8056): wrapper (7.9.26016): starting
08:16:21 (8056): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:10:39 (8056): C:/Windows/system32/cmd.exe exited; CPU time 13800.078125
12:10:39 (8056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 245005369 bytes.
Dumping objects ->
{1639} normal block at 0x000001B56EA76420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1628} normal block at 0x000001B56EA76730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1617} normal block at 0x000001B56EA76490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1606} normal block at 0x000001B56EA761F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1595} normal block at 0x000001B56EA765E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1564} normal block at 0x000001B56EA60850, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x000001B56EA740B0, 141 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) : {1550} normal block at 0x000001B56EA76D90, 8 bytes long.
 Data: <   o    > 00 00 01 6F B5 01 00 00 
{921} normal block at 0x000001B56EA74590, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x000001B56EA772E0, 8 bytes long.
 Data: < | n    > 20 7C A7 6E B5 01 00 00 
{297} normal block at 0x000001B56EA621C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B56EA77470, 16 bytes long.
 Data: <({ n            > 28 7B A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B56EA77790, 16 bytes long.
 Data: < { n            > 00 7B A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B56EA713F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B56EA76D40, 16 bytes long.
 Data: < z n            > D8 7A A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B56EA77650, 16 bytes long.
 Data: < z n            > B0 7A A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B56EA77510, 16 bytes long.
 Data: < z n            > 88 7A A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B56EA77100, 16 bytes long.
 Data: <`z n            > 60 7A A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B56EA760A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B56EA76C00, 16 bytes long.
 Data: <   n            > 08 EF A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B56EA71450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B56EA76CF0, 16 bytes long.
 Data: <   n            > E0 EE A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B56EA77290, 16 bytes long.
 Data: <   n            > B8 EE A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B56EA773D0, 16 bytes long.
 Data: <   n            > 90 EE A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B56EA76F20, 16 bytes long.
 Data: <h  n            > 68 EE A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B56EA770B0, 16 bytes long.
 Data: <@  n            > 40 EE A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B56EA76BB0, 16 bytes long.
 Data: <   n            > 18 EE A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B56EA71390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B56EA76ED0, 16 bytes long.
 Data: <   n            > F0 ED A5 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B56EA5EDF0, 320 bytes long.
 Data: < n n       n    > D0 6E A7 6E B5 01 00 00 90 13 A7 6E B5 01 00 00 
{276} normal block at 0x000001B56EA76B10, 16 bytes long.
 Data: <@z n            > 40 7A A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B56EA76CA0, 16 bytes long.
 Data: < z n            > 18 7A A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B56EA71270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B56EA76B60, 16 bytes long.
 Data: < y n            > F0 79 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B56EA70EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B56EA76A70, 16 bytes long.
 Data: <8y n            > 38 79 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B56EA76A20, 16 bytes long.
 Data: < y n            > 10 79 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B56EA774C0, 16 bytes long.
 Data: < x n            > E8 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B56EA77740, 16 bytes long.
 Data: < x n            > C0 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B56EA776A0, 16 bytes long.
 Data: < x n            > 98 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B56EA76AC0, 16 bytes long.
 Data: <px n            > 70 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B56EA76980, 16 bytes long.
 Data: <@c n            > 40 63 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B56EA76340, 40 bytes long.
 Data: < i n    P  n    > 80 69 A7 6E B5 01 00 00 50 08 A6 6E B5 01 00 00 
{262} normal block at 0x000001B56EA76E30, 16 bytes long.
 Data: <Px n            > 50 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B56EA76C50, 16 bytes long.
 Data: <(x n            > 28 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B56EA712D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B56EA76E80, 16 bytes long.
 Data: < x n            > 00 78 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B56EA77800, 992 bytes long.
 Data: < n n       n    > 80 6E A7 6E B5 01 00 00 D0 12 A7 6E B5 01 00 00 
{94} normal block at 0x000001B56EA71330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B56EA6D190, 16 bytes long.
 Data: < f n            > C0 66 A7 6E B5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B56EA766C0, 40 bytes long.
 Data: <   n    0  n    > 90 D1 A6 6E B5 01 00 00 30 13 A7 6E B5 01 00 00 
{71} normal block at 0x000001B56EA6DB40, 16 bytes long.
 Data: <  I             > 80 EA 49 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B56EA6DAA0, 16 bytes long.
 Data: <@ I             > 40 E9 49 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B56EA6DF00, 16 bytes long.
 Data: < WF             > F8 57 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B56EA6DE10, 16 bytes long.
 Data: < WF             > D8 57 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B56EA6D5F0, 16 bytes long.
 Data: <P F             > 50 04 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B56EA6D870, 16 bytes long.
 Data: <0 F             > 30 04 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B56EA6DD70, 16 bytes long.
 Data: <  F             > E0 02 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B56EA6DA50, 16 bytes long.
 Data: <  F             > 10 04 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B56EA6D9B0, 16 bytes long.
 Data: <p F             > 70 04 46 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B56EA6DF50, 16 bytes long.
 Data: <  D             > 18 C0 44 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>