Task 38611003

Name MCL1_A01_A27_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND2245_0
Workunit 31563804
Created 15 Apr 2026, 15:00:04 UTC
Sent 15 Apr 2026, 15:00:12 UTC
Report deadline 20 Apr 2026, 15:00:12 UTC
Received 17 Apr 2026, 11:05:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 5 hours 43 min 6 sec
CPU time 5 hours 43 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.96 MB
Peak swap size 11.12 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:56:04 (20340): wrapper (7.9.26016): starting
04:56:04 (20340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
04:56:06 (20340): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:56:06 (20340): 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\30\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\30\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) : {3835208} normal block at 0x0000010AD05B6A90, 8 bytes long.
 Data: <  W     > 00 00 57 D0 0A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000010AD22C1E20, 1080 bytes long.
 Data: <                > E8 11 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000010AD05C10F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:10:27 (1884): wrapper (7.9.26016): starting
05:10:27 (1884): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1560} normal block at 0x000001D8C8152280, 8 bytes long.
 Data: <        > 00 00 C4 C9 D8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001D8C8153830, 1080 bytes long.
 Data: < .      H       > D4 2E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
05:46:16 (1652): wrapper (7.9.26016): starting
05:46:16 (1652): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1560} normal block at 0x00000145C03422F0, 8 bytes long.
 Data: <  . E   > 00 00 2E C0 45 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x00000145C03438F0, 1080 bytes long.
 Data: <        L       > E0 0A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
09:22:41 (19872): wrapper (7.9.26016): starting
09:22:41 (19872): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1560} normal block at 0x0000020713D93930, 8 bytes long.
 Data: <  {     > 00 00 7B 15 07 02 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000020713D947C0, 1080 bytes long.
 Data: <P4      H       > 50 34 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
11:55:58 (10552): wrapper (7.9.26016): starting
11:55:58 (10552): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:04:43 (10552): C:/Windows/system32/cmd.exe exited; CPU time 4218.531250
13:04:43 (10552): 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: 59864141 bytes.
Dumping objects ->
{1649} normal block at 0x000002565021B3E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1638} normal block at 0x000002565021B610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1627} normal block at 0x000002565021B290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1616} normal block at 0x000002565021B060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1605} normal block at 0x000002565021B220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1574} normal block at 0x000002565021C4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000002565021C400, 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) : {1560} normal block at 0x00000256502229F0, 8 bytes long.
 Data: <   PV   > 00 00 17 50 56 02 00 00 
{922} normal block at 0x000002565021C350, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{299} normal block at 0x00000256502221D0, 8 bytes long.
 Data: < 8"PV   > 20 38 22 50 56 02 00 00 
{290} normal block at 0x000002565020ADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000025650222770, 16 bytes long.
 Data: <(7"PV           > 28 37 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025650222720, 16 bytes long.
 Data: < 7"PV           > 00 37 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002565021C8E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000025650222A40, 16 bytes long.
 Data: < 6"PV           > D8 36 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025650222DB0, 16 bytes long.
 Data: < 6"PV           > B0 36 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025650222D60, 16 bytes long.
 Data: < 6"PV           > 88 36 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000256502227C0, 16 bytes long.
 Data: <`6"PV           > 60 36 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002565021B760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000256502226D0, 16 bytes long.
 Data: <  !PV           > E8 C2 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002565021D180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000025650222540, 16 bytes long.
 Data: <  !PV           > C0 C2 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000256502223B0, 16 bytes long.
 Data: <  !PV           > 98 C2 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025650222D10, 16 bytes long.
 Data: <p !PV           > 70 C2 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025650222130, 16 bytes long.
 Data: <H !PV           > 48 C2 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025650222A90, 16 bytes long.
 Data: <  !PV           > 20 C2 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025650222C70, 16 bytes long.
 Data: <  !PV           > F8 C1 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002565021D3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000025650222950, 16 bytes long.
 Data: <  !PV           > D0 C1 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002565021C1D0, 320 bytes long.
 Data: <P)"PV     !PV   > 50 29 22 50 56 02 00 00 C0 D3 21 50 56 02 00 00 
{269} normal block at 0x00000256502229A0, 16 bytes long.
 Data: <@6"PV           > 40 36 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025650222360, 16 bytes long.
 Data: < 6"PV           > 18 36 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002565021C760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000025650222CC0, 16 bytes long.
 Data: < 5"PV           > F0 35 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002565021CD60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000025650222E00, 16 bytes long.
 Data: <85"PV           > 38 35 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000256502224F0, 16 bytes long.
 Data: < 5"PV           > 10 35 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025650222680, 16 bytes long.
 Data: < 4"PV           > E8 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000256502224A0, 16 bytes long.
 Data: < 4"PV           > C0 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025650222270, 16 bytes long.
 Data: < 4"PV           > 98 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025650222180, 16 bytes long.
 Data: <p4"PV           > 70 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025650222B80, 16 bytes long.
 Data: <P !PV           > 50 B4 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002565021B450, 40 bytes long.
 Data: < +"PV     !PV   > 80 2B 22 50 56 02 00 00 B0 C4 21 50 56 02 00 00 
{255} normal block at 0x00000256502225E0, 16 bytes long.
 Data: <P4"PV           > 50 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025650222F40, 16 bytes long.
 Data: <(4"PV           > 28 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002565021D420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000256502220E0, 16 bytes long.
 Data: < 4"PV           > 00 34 22 50 56 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025650223400, 992 bytes long.
 Data: <  "PV     !PV   > E0 20 22 50 56 02 00 00 20 D4 21 50 56 02 00 00 
{87} normal block at 0x000002565021D1E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000025650216DB0, 16 bytes long.
 Data: <  !PV           > D0 B0 21 50 56 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002565021B0D0, 40 bytes long.
 Data: < m!PV     !PV   > B0 6D 21 50 56 02 00 00 E0 D1 21 50 56 02 00 00 
{64} normal block at 0x0000025650216A90, 16 bytes long.
 Data: <  !             > 80 EA 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000256502167C0, 16 bytes long.
 Data: <@ !             > 40 E9 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025650216C20, 16 bytes long.
 Data: < W              > F8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000256502171C0, 16 bytes long.
 Data: < W              > D8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025650216770, 16 bytes long.
 Data: <P               > 50 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025650216720, 16 bytes long.
 Data: <0               > 30 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025650216A40, 16 bytes long.
 Data: <                > E0 02 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025650216680, 16 bytes long.
 Data: <                > 10 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025650217170, 16 bytes long.
 Data: <p               > 70 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025650216950, 16 bytes long.
 Data: <                > 18 C0 1C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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