Task 38621047

Name MCL1_A01_A09_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND7367_1
Workunit 31571608
Created 19 Apr 2026, 15:29:55 UTC
Sent 19 Apr 2026, 15:30:19 UTC
Report deadline 24 Apr 2026, 15:30:19 UTC
Received 24 Apr 2026, 0:49:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 2 hours 58 min 7 sec
CPU time 2 hours 58 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 532.43 MB
Peak swap size 9.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:18:30 (18544): wrapper (7.9.26016): starting
11:18:30 (18544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
11:18:31 (18544): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:18:31 (18544): 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\22\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\22\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
14:14:21 (18544): C:/Windows/system32/cmd.exe exited; CPU time 10687.203125
14:14:21 (18544): 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: 164053761 bytes.
Dumping objects ->
{3835506} normal block at 0x0000026EF5726280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x0000026EF57261A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000026EF5726130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x0000026EF57260C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x0000026EF5726050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x0000026EF73E93B0, 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) : {3835418} normal block at 0x0000026EF571D010, 8 bytes long.
 Data: <  l&#245;n   > 00 00 6C F5 6E 02 00 00 
{3833951} normal block at 0x0000026EF571D4C0, 8 bytes long.
 Data: <`&#184;t&#245;n   > 60 B8 74 F5 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026EF57110B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026EF5711D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026EF57255E0, 16 bytes long.
 Data: < _r&#245;n           > 08 5F 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026EF5725590, 16 bytes long.
 Data: <&#224;^r&#245;n           > E0 5E 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026EF5720480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000026EF5725270, 16 bytes long.
 Data: <&#184;^r&#245;n           > B8 5E 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026EF57251D0, 16 bytes long.
 Data: < ^r&#245;n           > 90 5E 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026EF5725720, 16 bytes long.
 Data: <h^r&#245;n           > 68 5E 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026EF57249B0, 16 bytes long.
 Data: <@^r&#245;n           > 40 5E 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026EF5726670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026EF5724A50, 16 bytes long.
 Data: < &#240;p&#245;n           > 98 F0 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026EF5720B40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026EF5725090, 16 bytes long.
 Data: <p&#240;p&#245;n           > 70 F0 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026EF5725040, 16 bytes long.
 Data: <H&#240;p&#245;n           > 48 F0 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026EF57252C0, 16 bytes long.
 Data: < &#240;p&#245;n           > 20 F0 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026EF5724DC0, 16 bytes long.
 Data: <&#248;&#239;p&#245;n           > F8 EF 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026EF5725180, 16 bytes long.
 Data: <&#208;&#239;p&#245;n           > D0 EF 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026EF5724AF0, 16 bytes long.
 Data: <&#168;&#239;p&#245;n           > A8 EF 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026EF5720AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000026EF57254F0, 16 bytes long.
 Data: < &#239;p&#245;n           > 80 EF 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026EF570EF80, 320 bytes long.
 Data: <&#240;Tr&#245;n   &#224; r&#245;n   > F0 54 72 F5 6E 02 00 00 E0 0A 72 F5 6E 02 00 00 
{271} normal block at 0x0000026EF57254A0, 16 bytes long.
 Data: < ^r&#245;n           > 20 5E 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026EF5725310, 16 bytes long.
 Data: <&#248;]r&#245;n           > F8 5D 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026EF5720F00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026EF5724E10, 16 bytes long.
 Data: <&#208;]r&#245;n           > D0 5D 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EF5721080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026EF5724FF0, 16 bytes long.
 Data: < ]r&#245;n           > 18 5D 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026EF5724B40, 16 bytes long.
 Data: <&#240;\r&#245;n           > F0 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026EF5725400, 16 bytes long.
 Data: <&#200;\r&#245;n           > C8 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026EF5725540, 16 bytes long.
 Data: <&#160;\r&#245;n           > A0 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026EF5724B90, 16 bytes long.
 Data: <x\r&#245;n           > 78 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026EF5725450, 16 bytes long.
 Data: <P\r&#245;n           > 50 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026EF5724820, 16 bytes long.
 Data: < &#236;p&#245;n           > 80 EC 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026EF570EC80, 40 bytes long.
 Data: < Hr&#245;n   &#176;&#147;>&#247;n   > 20 48 72 F5 6E 02 00 00 B0 93 3E F7 6E 02 00 00 
{257} normal block at 0x0000026EF5724FA0, 16 bytes long.
 Data: <0\r&#245;n           > 30 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026EF5724CD0, 16 bytes long.
 Data: < \r&#245;n           > 08 5C 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026EF5721320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026EF5725130, 16 bytes long.
 Data: <&#224;[r&#245;n           > E0 5B 72 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026EF5725BE0, 992 bytes long.
 Data: <0Qr&#245;n     r&#245;n   > 30 51 72 F5 6E 02 00 00 20 13 72 F5 6E 02 00 00 
{89} normal block at 0x0000026EF5720EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000026EF571DC90, 16 bytes long.
 Data: <@&#196;p&#245;n           > 40 C4 70 F5 6E 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026EF570C440, 40 bytes long.
 Data: < &#220;q&#245;n   &#160; r&#245;n   > 90 DC 71 F5 6E 02 00 00 A0 0E 72 F5 6E 02 00 00 
{66} normal block at 0x0000026EF571D470, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026EF571D100, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026EF571D600, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026EF571D0B0, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026EF571CE80, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026EF571D5B0, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026EF571D420, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026EF571CF20, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026EF571D970, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026EF571D240, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra