Task 38626689

Name MCL1_RE_A39_A24_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND4369_0
Workunit 31576772
Created 24 Apr 2026, 9:26:29 UTC
Sent 24 Apr 2026, 9:28:22 UTC
Report deadline 29 Apr 2026, 9:28:22 UTC
Received 25 Apr 2026, 7:21:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 1 hours 53 min 22 sec
CPU time 1 hours 53 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.88 MB
Peak swap size 12.54 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:18:33 (6464): wrapper (7.9.26016): starting
18:18:33 (6464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A24_0.pdb
QB_A39_A24_0.xml
QB_A39_A24.inpcrd
QB_A39_A24_input.yaml
QB_A39_A24.pdb
QB_A39_A24.prmtop
QB_A39_A24_sys.xml
run.bat
run.sh
18:18:34 (6464): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:18:34 (6464): 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\3\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\3\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) : {3835192} normal block at 0x000002D1C000DF90, 8 bytes long.
 Data: <        > 00 00 F7 BF D1 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002D1C1D434D0, 1080 bytes long.
 Data: < L              > F8 4C 00 00 CD CD CD CD FC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D1C00009B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:30:39 (21280): wrapper (7.9.26016): starting
07:30:39 (21280): 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\3\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:21:24 (21280): C:/Windows/system32/cmd.exe exited; CPU time 6802.203125
09:21:24 (21280): 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: 98248176 bytes.
Dumping objects ->
{1625} normal block at 0x0000023658F444D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x0000023658F44460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x0000023658F443F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x0000023658F440E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x0000023658F44770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x0000023658F2B660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000023658F2EE10, 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) : {1536} normal block at 0x0000023658F467C0, 8 bytes long.
 Data: <  JY6   > 00 00 4A 59 36 02 00 00 
{912} normal block at 0x0000023658F2D390, 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 0x0000023658F464F0, 8 bytes long.
 Data: < l X6   > A0 6C F4 58 36 02 00 00 
{298} normal block at 0x0000023658F322B0, 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 0x0000023658F463B0, 16 bytes long.
 Data: < k X6           > A8 6B F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023658F465E0, 16 bytes long.
 Data: < k X6           > 80 6B F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023658F410C0, 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 0x0000023658F46130, 16 bytes long.
 Data: <Xk X6           > 58 6B F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023658F460E0, 16 bytes long.
 Data: <0k X6           > 30 6B F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023658F46540, 16 bytes long.
 Data: < k X6           > 08 6B F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023658F46770, 16 bytes long.
 Data: < j X6           > E0 6A F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023658F44700, 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 0x0000023658F45F50, 16 bytes long.
 Data: <   X6           > 88 F3 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023658F41060, 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 0x0000023658F46270, 16 bytes long.
 Data: <`  X6           > 60 F3 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023658F45F00, 16 bytes long.
 Data: <8  X6           > 38 F3 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023658F46090, 16 bytes long.
 Data: <   X6           > 10 F3 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023658F45E60, 16 bytes long.
 Data: <   X6           > E8 F2 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023658F45A50, 16 bytes long.
 Data: <   X6           > C0 F2 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023658F45960, 16 bytes long.
 Data: <   X6           > 98 F2 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023658F41000, 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 0x0000023658F46040, 16 bytes long.
 Data: <p  X6           > 70 F2 F2 58 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023658F2F270, 320 bytes long.
 Data: <@` X6      X6   > 40 60 F4 58 36 02 00 00 00 10 F4 58 36 02 00 00 
{277} normal block at 0x0000023658F46180, 16 bytes long.
 Data: < j X6           > C0 6A F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023658F45E10, 16 bytes long.
 Data: < j X6           > 98 6A F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023658F41A80, 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 0x0000023658F46310, 16 bytes long.
 Data: <pj X6           > 70 6A F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023658F40EE0, 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 0x0000023658F46220, 16 bytes long.
 Data: < i X6           > B8 69 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023658F45D70, 16 bytes long.
 Data: < i X6           > 90 69 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023658F45A00, 16 bytes long.
 Data: <hi X6           > 68 69 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023658F45DC0, 16 bytes long.
 Data: <@i X6           > 40 69 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023658F45FA0, 16 bytes long.
 Data: < i X6           > 18 69 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023658F46590, 16 bytes long.
 Data: < h X6           > F0 68 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023658F461D0, 16 bytes long.
 Data: < C X6           > 10 43 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023658F44310, 40 bytes long.
 Data: < a X6   `  X6   > D0 61 F4 58 36 02 00 00 60 B6 F2 58 36 02 00 00 
{263} normal block at 0x0000023658F46360, 16 bytes long.
 Data: < h X6           > D0 68 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023658F466D0, 16 bytes long.
 Data: < h X6           > A8 68 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023658F419C0, 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 0x0000023658F46810, 16 bytes long.
 Data: < h X6           > 80 68 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023658F46880, 992 bytes long.
 Data: < h X6      X6   > 10 68 F4 58 36 02 00 00 C0 19 F4 58 36 02 00 00 
{95} normal block at 0x0000023658F40D00, 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 0x0000023658F3D460, 16 bytes long.
 Data: < C X6           > 80 43 F4 58 36 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023658F44380, 40 bytes long.
 Data: <`  X6      X6   > 60 D4 F3 58 36 02 00 00 00 0D F4 58 36 02 00 00 
{72} normal block at 0x0000023658F3D280, 16 bytes long.
 Data: <                > 80 EA A7 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023658F3D230, 16 bytes long.
 Data: <@               > 40 E9 A7 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023658F3D2D0, 16 bytes long.
 Data: < W              > F8 57 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023658F3DA00, 16 bytes long.
 Data: < W              > D8 57 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023658F3D9B0, 16 bytes long.
 Data: <P               > 50 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023658F3D910, 16 bytes long.
 Data: <0               > 30 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023658F3D870, 16 bytes long.
 Data: <                > E0 02 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023658F3D5A0, 16 bytes long.
 Data: <                > 10 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023658F3DCD0, 16 bytes long.
 Data: <p               > 70 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023658F3D4B0, 16 bytes long.
 Data: <                > 18 C0 A2 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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