Task 38606319
| Name | MCL1_A06_A34_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND0393_0 |
| Workunit | 31560117 |
| Created | 14 Apr 2026, 7:57:30 UTC |
| Sent | 14 Apr 2026, 7:57:35 UTC |
| Report deadline | 19 Apr 2026, 7:57:35 UTC |
| Received | 14 Apr 2026, 20:41:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603186 |
| Run time | 3 hours 1 min 37 sec |
| CPU time | 2 hours 53 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,125.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.53 MB |
| Peak swap size | 9.57 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:59:21 (7776): wrapper (7.9.26016): starting
09:59:21 (7776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A34_0.pdb
QB_A06_A34_0.xml
QB_A06_A34.inpcrd
QB_A06_A34_input.yaml
QB_A06_A34.pdb
QB_A06_A34.prmtop
QB_A06_A34_sys.xml
run.bat
run.sh
09:59:24 (7776): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:59:24 (7776): 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\26\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\26\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) : {3835158} normal block at 0x0000019C6FAAD7F0, 8 bytes long.
Data: < p > 00 00 08 70 9C 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000019C71923E70, 1080 bytes long.
Data: << > 3C 09 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019C6FAA1480, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:38:57 (11548): wrapper (7.9.26016): starting
19:38:57 (11548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\26\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:41:13 (11548): C:/Windows/system32/cmd.exe exited; CPU time 10418.703125
22:41:13 (11548): 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: 138685113 bytes.
Dumping objects ->
{1590} normal block at 0x00000227EB456910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x00000227EB4568A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1568} normal block at 0x00000227EB4562F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1557} normal block at 0x00000227EB4567C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1546} normal block at 0x00000227EB456440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1515} normal block at 0x00000227EB440730, 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) : {1502} normal block at 0x00000227EB458DE0, 8 bytes long.
Data: < ' > 00 00 84 EB 27 02 00 00
{307} normal block at 0x00000227EB457430, 8 bytes long.
Data: < vE ' > 00 76 45 EB 27 02 00 00
{298} normal block at 0x00000227EB441B70, 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 0x00000227EB4572A0, 16 bytes long.
Data: < lE ' > F8 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000227EB4570C0, 16 bytes long.
Data: < lE ' > D0 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000227EB451610, 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 0x00000227EB4571B0, 16 bytes long.
Data: < lE ' > A8 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000227EB457070, 16 bytes long.
Data: < lE ' > 80 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000227EB4573E0, 16 bytes long.
Data: <XlE ' > 58 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000227EB452810, 16 bytes long.
Data: <0lE ' > 30 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000227EB456830, 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 0x00000227EB4527C0, 16 bytes long.
Data: < D ' > C8 06 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000227EB451970, 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 0x00000227EB452720, 16 bytes long.
Data: < D ' > A0 06 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000227EB452900, 16 bytes long.
Data: <x D ' > 78 06 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000227EB452540, 16 bytes long.
Data: <P D ' > 50 06 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000227EB455D70, 16 bytes long.
Data: <( D ' > 28 06 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000227EB455D20, 16 bytes long.
Data: < D ' > 00 06 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000227EB455CD0, 16 bytes long.
Data: < D ' > D8 05 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000227EB450EF0, 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 0x00000227EB455FF0, 16 bytes long.
Data: < D ' > B0 05 44 EB 27 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000227EB4405B0, 320 bytes long.
Data: < _E ' E ' > F0 5F 45 EB 27 02 00 00 F0 0E 45 EB 27 02 00 00
{277} normal block at 0x00000227EB455A50, 16 bytes long.
Data: < lE ' > 10 6C 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000227EB455FA0, 16 bytes long.
Data: < kE ' > E8 6B 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000227EB451790, 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 0x00000227EB455F50, 16 bytes long.
Data: < kE ' > C0 6B 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000227EB450FB0, 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 0x00000227EB455C80, 16 bytes long.
Data: < kE ' > 08 6B 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000227EB455C30, 16 bytes long.
Data: < jE ' > E0 6A 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000227EB455F00, 16 bytes long.
Data: < jE ' > B8 6A 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000227EB455AF0, 16 bytes long.
Data: < jE ' > 90 6A 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000227EB455EB0, 16 bytes long.
Data: <hjE ' > 68 6A 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000227EB452630, 16 bytes long.
Data: <@jE ' > 40 6A 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000227EB4526D0, 16 bytes long.
Data: <PgE ' > 50 67 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000227EB456750, 40 bytes long.
Data: < &E ' 0 D ' > D0 26 45 EB 27 02 00 00 30 07 44 EB 27 02 00 00
{263} normal block at 0x00000227EB4524F0, 16 bytes long.
Data: < jE ' > 20 6A 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000227EB452450, 16 bytes long.
Data: < iE ' > F8 69 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000227EB451070, 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 0x00000227EB452400, 16 bytes long.
Data: < iE ' > D0 69 45 EB 27 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000227EB4569D0, 992 bytes long.
Data: < $E ' p E ' > 00 24 45 EB 27 02 00 00 70 10 45 EB 27 02 00 00
{95} normal block at 0x00000227EB450E30, 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 0x00000227EB452770, 16 bytes long.
Data: < C ' > D0 ED 43 EB 27 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000227EB43EDD0, 40 bytes long.
Data: <p'E ' 0 E ' > 70 27 45 EB 27 02 00 00 30 0E 45 EB 27 02 00 00
{72} normal block at 0x00000227EB4524A0, 16 bytes long.
Data: < > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000227EB4523B0, 16 bytes long.
Data: <@ > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000227EB452860, 16 bytes long.
Data: < W > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000227EB4525E0, 16 bytes long.
Data: < W > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000227EB44DEC0, 16 bytes long.
Data: <P > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000227EB44DE20, 16 bytes long.
Data: <0 > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000227EB44E550, 16 bytes long.
Data: < > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000227EB44E1E0, 16 bytes long.
Data: < > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000227EB44E140, 16 bytes long.
Data: <p > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000227EB44E370, 16 bytes long.
Data: < > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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