Task 38614207

Name MCL1_A01_A24_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND9062_0
Workunit 31566587
Created 17 Apr 2026, 10:37:55 UTC
Sent 17 Apr 2026, 10:37:59 UTC
Report deadline 22 Apr 2026, 10:37:59 UTC
Received 17 Apr 2026, 20:41:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 5 min 49 sec
CPU time 3 hours 33 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.66 MB
Peak swap size 12.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:27:00 (8348): wrapper (7.9.26016): starting
11:27:00 (8348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
11:27:01 (8348): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:01 (8348): 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
15:32:17 (8348): C:/Windows/system32/cmd.exe exited; CPU time 12782.015625
15:32:17 (8348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 172003265 bytes.
Dumping objects ->
{3835552} normal block at 0x00000161FA423260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x00000161FA423180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000161FA4231F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x00000161FA423030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000161FA423650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x00000161FC216D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x00000161FA423C30, 235 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) : {3835463} normal block at 0x00000161FA41CD60, 8 bytes long.
 Data: <  =&#250;a   > 00 00 3D FA 61 01 00 00 
{3834687} normal block at 0x00000161FA423D60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x00000161FA41D1C0, 8 bytes long.
 Data: <  *&#252;a   > 20 1F 2A FC 61 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x00000161FA4104A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000161FA411D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x00000161FA424810, 16 bytes long.
 Data: <x&#249;A&#250;a           > 78 F9 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000161FA424CC0, 16 bytes long.
 Data: <P&#249;A&#250;a           > 50 F9 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000161FA4201F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x00000161FA424C20, 16 bytes long.
 Data: <(&#249;A&#250;a           > 28 F9 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000161FA4247C0, 16 bytes long.
 Data: < &#249;A&#250;a           > 00 F9 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000161FA424720, 16 bytes long.
 Data: <&#216;&#248;A&#250;a           > D8 F8 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000161FA424680, 16 bytes long.
 Data: <&#176;&#248;A&#250;a           > B0 F8 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000161FA40EA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x00000161FA424B80, 16 bytes long.
 Data: < &#238;@&#250;a           > 88 EE 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000161FA420190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x00000161FA4245E0, 16 bytes long.
 Data: <`&#238;@&#250;a           > 60 EE 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000161FA424950, 16 bytes long.
 Data: <8&#238;@&#250;a           > 38 EE 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000161FA424040, 16 bytes long.
 Data: < &#238;@&#250;a           > 10 EE 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000161FA424DB0, 16 bytes long.
 Data: <&#232;&#237;@&#250;a           > E8 ED 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000161FA424540, 16 bytes long.
 Data: <&#192;&#237;@&#250;a           > C0 ED 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000161FA4249A0, 16 bytes long.
 Data: < &#237;@&#250;a           > 98 ED 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000161FA420C70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x00000161FA424590, 16 bytes long.
 Data: <p&#237;@&#250;a           > 70 ED 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000161FA40ED70, 320 bytes long.
 Data: < EB&#250;a   p B&#250;a   > 90 45 42 FA 61 01 00 00 70 0C 42 FA 61 01 00 00 
{265} normal block at 0x00000161FA424B30, 16 bytes long.
 Data: < &#248;A&#250;a           > 90 F8 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000161FA4240E0, 16 bytes long.
 Data: <h&#248;A&#250;a           > 68 F8 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000161FA420910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x00000161FA424AE0, 16 bytes long.
 Data: <@&#248;A&#250;a           > 40 F8 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000161FA4207F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x00000161FA424270, 16 bytes long.
 Data: < &#247;A&#250;a           > 88 F7 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000161FA424E50, 16 bytes long.
 Data: <`&#247;A&#250;a           > 60 F7 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000161FA424D60, 16 bytes long.
 Data: <8&#247;A&#250;a           > 38 F7 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000161FA424630, 16 bytes long.
 Data: < &#247;A&#250;a           > 10 F7 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000161FA424450, 16 bytes long.
 Data: <&#232;&#246;A&#250;a           > E8 F6 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000161FA424E00, 16 bytes long.
 Data: <&#192;&#246;A&#250;a           > C0 F6 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000161FA4248B0, 16 bytes long.
 Data: <&#208;&#188;@&#250;a           > D0 BC 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000161FA40BCD0, 40 bytes long.
 Data: <&#176;HB&#250;a   @m!&#252;a   > B0 48 42 FA 61 01 00 00 40 6D 21 FC 61 01 00 00 
{251} normal block at 0x00000161FA423FA0, 16 bytes long.
 Data: <&#160;&#246;A&#250;a           > A0 F6 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000161FA4246D0, 16 bytes long.
 Data: <x&#246;A&#250;a           > 78 F6 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000161FA420070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x00000161FA423F50, 16 bytes long.
 Data: <P&#246;A&#250;a           > 50 F6 41 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x00000161FA41F650, 992 bytes long.
 Data: <P?B&#250;a   p B&#250;a   > 50 3F 42 FA 61 01 00 00 70 00 42 FA 61 01 00 00 
{83} normal block at 0x00000161FA420490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x00000161FA41D620, 16 bytes long.
 Data: <&#160;&#194;@&#250;a           > A0 C2 40 FA 61 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000161FA40C2A0, 40 bytes long.
 Data: < &#214;A&#250;a     B&#250;a   > 20 D6 41 FA 61 01 00 00 90 04 42 FA 61 01 00 00 
{60} normal block at 0x00000161FA41D710, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000161FA41D850, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000161FA41D6C0, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000161FA41D9E0, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000161FA41CF90, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000161FA41D5D0, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000161FA41D030, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000161FA41D530, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000161FA41D8F0, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x00000161FA41D0D0, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra