Task 38614164

Name MCL1_A02_A14_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND4465_0
Workunit 31566548
Created 17 Apr 2026, 9:47:31 UTC
Sent 17 Apr 2026, 9:47:37 UTC
Report deadline 22 Apr 2026, 9:47:37 UTC
Received 17 Apr 2026, 21:09:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 19 min 6 sec
CPU time 3 hours 14 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.68 MB
Peak swap size 6.49 GB
Peak disk usage 4.31 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:03:22 (1160): wrapper (7.9.26016): starting
19:03:22 (1160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
19:03:23 (1160): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:03:23 (1160): 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\0\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\0\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) : {3835272} normal block at 0x000001BC5C06DE70, 8 bytes long.
 Data: <   ]    > 00 00 AA 5D BC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001BC5C05D6A0, 1080 bytes long.
 Data: <X<              > 58 3C 00 00 CD CD CD CD D4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC5C0618F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:27:14 (10164): wrapper (7.9.26016): starting
21:27:14 (10164): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:08:54 (10164): C:/Windows/system32/cmd.exe exited; CPU time 6177.390625
23:08:54 (10164): 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: 76781228 bytes.
Dumping objects ->
{3850043} normal block at 0x0000019B1C1C53D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850032} normal block at 0x0000019B1C1C5360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850021} normal block at 0x0000019B1C1C5590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850010} normal block at 0x0000019B1C1C50C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849999} normal block at 0x0000019B1C1C5130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849968} normal block at 0x0000019B1DF74980, 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) : {3849955} normal block at 0x0000019B1C1BD260, 8 bytes long.
 Data: <  p &#155;   > 00 00 70 1C 9B 01 00 00 
{3848640} normal block at 0x0000019B1C1BD9E0, 8 bytes long.
 Data: <&#160;&#214;  &#155;   > A0 D6 1A 1C 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019B1C1B2180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019B1C1B02F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019B1C1C5880, 16 bytes long.
 Data: < i  &#155;           > 88 69 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B1C1C5B50, 16 bytes long.
 Data: <`i  &#155;           > 60 69 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B1C1C1120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019B1C1C6410, 16 bytes long.
 Data: <8i  &#155;           > 38 69 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B1C1C57E0, 16 bytes long.
 Data: < i  &#155;           > 10 69 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019B1C1C6190, 16 bytes long.
 Data: <&#232;h  &#155;           > E8 68 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B1C1C5DD0, 16 bytes long.
 Data: <&#192;h  &#155;           > C0 68 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019B1C1C4F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019B1C1C5B00, 16 bytes long.
 Data: < &#237;  &#155;           > 88 ED 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B1C1C1600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019B1C1C5790, 16 bytes long.
 Data: <`&#237;  &#155;           > 60 ED 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B1C1C5E20, 16 bytes long.
 Data: <8&#237;  &#155;           > 38 ED 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B1C1C62D0, 16 bytes long.
 Data: < &#237;  &#155;           > 10 ED 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B1C1C6000, 16 bytes long.
 Data: <&#232;&#236;  &#155;           > E8 EC 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019B1C1C6140, 16 bytes long.
 Data: <&#192;&#236;  &#155;           > C0 EC 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B1C1C5D80, 16 bytes long.
 Data: < &#236;  &#155;           > 98 EC 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019B1C1C1720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019B1C1C60F0, 16 bytes long.
 Data: <p&#236;  &#155;           > 70 EC 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B1C1AEC70, 320 bytes long.
 Data: <&#240;`  &#155;       &#155;   > F0 60 1C 1C 9B 01 00 00 20 17 1C 1C 9B 01 00 00 
{274} normal block at 0x0000019B1C1C5A60, 16 bytes long.
 Data: <&#160;h  &#155;           > A0 68 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B1C1C65A0, 16 bytes long.
 Data: <xh  &#155;           > 78 68 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019B1C1C0A60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019B1C1C6460, 16 bytes long.
 Data: <Ph  &#155;           > 50 68 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019B1C1C1540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019B1C1C5F60, 16 bytes long.
 Data: < g  &#155;           > 98 67 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B1C1C6280, 16 bytes long.
 Data: <pg  &#155;           > 70 67 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B1C1C5F10, 16 bytes long.
 Data: <Hg  &#155;           > 48 67 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019B1C1C5BA0, 16 bytes long.
 Data: < g  &#155;           > 20 67 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B1C1C5EC0, 16 bytes long.
 Data: <&#248;f  &#155;           > F8 66 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B1C1C5830, 16 bytes long.
 Data: <&#208;f  &#155;           > D0 66 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B1C1C60A0, 16 bytes long.
 Data: <&#176;T  &#155;           > B0 54 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B1C1C54B0, 40 bytes long.
 Data: <&#160;`  &#155;    I&#247; &#155;   > A0 60 1C 1C 9B 01 00 00 80 49 F7 1D 9B 01 00 00 
{260} normal block at 0x0000019B1C1C5740, 16 bytes long.
 Data: <&#176;f  &#155;           > B0 66 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B1C1C5D30, 16 bytes long.
 Data: < f  &#155;           > 88 66 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019B1C1C0BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019B1C1C63C0, 16 bytes long.
 Data: <`f  &#155;           > 60 66 1C 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019B1C1C6660, 992 bytes long.
 Data: <&#192;c  &#155;   &#224;   &#155;   > C0 63 1C 1C 9B 01 00 00 E0 0B 1C 1C 9B 01 00 00 
{92} normal block at 0x0000019B1C1C11E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019B1C1BD210, 16 bytes long.
 Data: < &#198;  &#155;           > 10 C6 1A 1C 9B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019B1C1AC610, 40 bytes long.
 Data: < &#210;  &#155;   &#224;   &#155;   > 10 D2 1B 1C 9B 01 00 00 E0 11 1C 1C 9B 01 00 00 
{69} normal block at 0x0000019B1C1BDD50, 16 bytes long.
 Data: < &#234;:&#198;&#247;           > 80 EA 3A C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B1C1BD030, 16 bytes long.
 Data: <@&#233;:&#198;&#247;           > 40 E9 3A C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B1C1BDD00, 16 bytes long.
 Data: <&#248;W7&#198;&#247;           > F8 57 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B1C1BDC60, 16 bytes long.
 Data: <&#216;W7&#198;&#247;           > D8 57 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B1C1BD710, 16 bytes long.
 Data: <P 7&#198;&#247;           > 50 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B1C1BDA30, 16 bytes long.
 Data: <0 7&#198;&#247;           > 30 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B1C1BD6C0, 16 bytes long.
 Data: <&#224; 7&#198;&#247;           > E0 02 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019B1C1BD350, 16 bytes long.
 Data: <  7&#198;&#247;           > 10 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019B1C1BD670, 16 bytes long.
 Data: <p 7&#198;&#247;           > 70 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019B1C1BCFE0, 16 bytes long.
 Data: < &#192;5&#198;&#247;           > 18 C0 35 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra