Task 38621179

Name MCL1_A41_A06_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND2655_1
Workunit 31562832
Created 20 Apr 2026, 3:21:57 UTC
Sent 20 Apr 2026, 3:21:58 UTC
Report deadline 25 Apr 2026, 3:21:58 UTC
Received 20 Apr 2026, 9:06:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647893
Run time 2 hours 48 min 17 sec
CPU time 2 hours 41 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,119.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.04 MB
Peak swap size 11.02 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:22:52 (25928): wrapper (7.9.26016): starting
23:22:52 (25928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
23:22:53 (25928): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:53 (25928): 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.
tar: run.log: file changed as we read it
02:10:23 (25928): C:/Windows/system32/cmd.exe exited; CPU time 9707.828125
02:10:23 (25928): 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: 181591315 bytes.
Dumping objects ->
{3835245} normal block at 0x0000020C0F80A3E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000020C0F809FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000020C0F809C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x0000020C0F809F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000020C0F7E0910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x0000020C11569850, 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) : {3835157} normal block at 0x0000020C0F7DD310, 8 bytes long.
 Data: <  &#191;     > 00 00 BF 0F 0C 02 00 00 
{3833959} normal block at 0x0000020C0F7DD450, 8 bytes long.
 Data: <`&#214;|     > 60 D6 7C 0F 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020C0F7D0BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C0F7D19A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020C0F7E6130, 16 bytes long.
 Data: < g~             > 98 67 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C0F7E5FF0, 16 bytes long.
 Data: <pg~             > 70 67 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C0F7E0A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020C0F7E5A50, 16 bytes long.
 Data: <Hg~             > 48 67 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C0F7E5A00, 16 bytes long.
 Data: < g~             > 20 67 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C0F7E59B0, 16 bytes long.
 Data: <&#248;f~             > F8 66 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C0F7E5640, 16 bytes long.
 Data: <&#208;f~             > D0 66 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C0F7E07C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020C0F7E63B0, 16 bytes long.
 Data: < &#180;|             > 18 B4 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C0F7E18C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020C0F7E5960, 16 bytes long.
 Data: <&#240;&#179;|             > F0 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C0F7E61D0, 16 bytes long.
 Data: <&#200;&#179;|             > C8 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C0F7E5F00, 16 bytes long.
 Data: <&#160;&#179;|             > A0 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C0F7E5820, 16 bytes long.
 Data: <x&#179;|             > 78 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C0F7E55F0, 16 bytes long.
 Data: <P&#179;|             > 50 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C0F7E5E60, 16 bytes long.
 Data: <(&#179;|             > 28 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C0F7E1860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020C0F7E5730, 16 bytes long.
 Data: < &#179;|             > 00 B3 7C 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C0F7CB300, 320 bytes long.
 Data: <0W~     ` ~     > 30 57 7E 0F 0C 02 00 00 60 18 7E 0F 0C 02 00 00 
{275} normal block at 0x0000020C0F7E5FA0, 16 bytes long.
 Data: <&#176;f~             > B0 66 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C0F7E56E0, 16 bytes long.
 Data: < f~             > 88 66 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C0F7E0FC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020C0F7E5690, 16 bytes long.
 Data: <`f~             > 60 66 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C0F7E10E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020C0F7E5E10, 16 bytes long.
 Data: <&#168;e~             > A8 65 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C0F7E6360, 16 bytes long.
 Data: < e~             > 80 65 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C0F7E5870, 16 bytes long.
 Data: <Xe~             > 58 65 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C0F7E6220, 16 bytes long.
 Data: <0e~             > 30 65 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C0F7E57D0, 16 bytes long.
 Data: < e~             > 08 65 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C0F7E5780, 16 bytes long.
 Data: <&#224;d~             > E0 64 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020C0F7E6270, 16 bytes long.
 Data: <&#224; ~             > E0 06 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C0F7E06E0, 40 bytes long.
 Data: <pb~     P V     > 70 62 7E 0F 0C 02 00 00 50 98 56 11 0C 02 00 00 
{261} normal block at 0x0000020C0F7E5DC0, 16 bytes long.
 Data: <&#192;d~             > C0 64 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020C0F7E62C0, 16 bytes long.
 Data: < d~             > 98 64 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C0F7E1980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020C0F7E5D70, 16 bytes long.
 Data: <pd~             > 70 64 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020C0F7E6470, 992 bytes long.
 Data: <p]~       ~     > 70 5D 7E 0F 0C 02 00 00 80 19 7E 0F 0C 02 00 00 
{93} normal block at 0x0000020C0F7E0F60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020C0F7DD5E0, 16 bytes long.
 Data: <  ~             > 10 02 7E 0F 0C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020C0F7E0210, 40 bytes long.
 Data: <&#224;&#213;}     ` ~     > E0 D5 7D 0F 0C 02 00 00 60 0F 7E 0F 0C 02 00 00 
{70} normal block at 0x0000020C0F7DD3B0, 16 bytes long.
 Data: < &#234;&#156;N&#247;           > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C0F7DD1D0, 16 bytes long.
 Data: <@&#233;&#156;N&#247;           > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C0F7DD0E0, 16 bytes long.
 Data: <&#248;W N&#247;           > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C0F7DDE00, 16 bytes long.
 Data: <&#216;W N&#247;           > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C0F7DD8B0, 16 bytes long.
 Data: <P  N&#247;           > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C0F7DD680, 16 bytes long.
 Data: <0  N&#247;           > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C0F7DDA90, 16 bytes long.
 Data: <&#224;  N&#247;           > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C0F7DD9F0, 16 bytes long.
 Data: <   N&#247;           > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C0F7DD180, 16 bytes long.
 Data: <p  N&#247;           > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C0F7DD9A0, 16 bytes long.
 Data: < &#192;&#151;N&#247;           > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra