Task 38613439

Name MCL1_A14_A04_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND2600_2
Workunit 31564948
Created 16 Apr 2026, 20:02:40 UTC
Sent 16 Apr 2026, 20:02:43 UTC
Report deadline 21 Apr 2026, 20:02:43 UTC
Received 16 Apr 2026, 22:55:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 2 hours 52 min 24 sec
CPU time 24 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 522.04 MB
Peak swap size 18.74 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:03:25 (3908): wrapper (7.9.26016): starting
22:03:25 (3908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
22:03:26 (3908): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:03:26 (3908): 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\1\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\1\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
00:55:01 (3908): C:/Windows/system32/cmd.exe exited; CPU time 1452.937500
00:55:01 (3908): 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: 4176093 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000270B850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000000005444C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000000000544290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000000000544220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000000005441B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000000002754250, 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) : {3835114} normal block at 0x000000000053CF00, 8 bytes long.
 Data: <  (     > 00 00 28 02 00 00 00 00 
{3833953} normal block at 0x000000000053CD20, 8 bytes long.
 Data: <P&#228;E     > 50 E4 45 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000531F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000000000052E870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000000005459B0, 16 bytes long.
 Data: <&#200;_T             > C8 5F 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000544DD0, 16 bytes long.
 Data: <&#160;_T             > A0 5F 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000540750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000000000544EC0, 16 bytes long.
 Data: <x_T             > 78 5F 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000544E70, 16 bytes long.
 Data: <P_T             > 50 5F 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000005458C0, 16 bytes long.
 Data: <(_T             > 28 5F 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000545280, 16 bytes long.
 Data: < _T             > 00 5F 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005445A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000000000544D30, 16 bytes long.
 Data: <  S             > 88 12 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000540C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000000005454B0, 16 bytes long.
 Data: <` S             > 60 12 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000545AF0, 16 bytes long.
 Data: <8 S             > 38 12 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000545140, 16 bytes long.
 Data: <  S             > 10 12 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000545780, 16 bytes long.
 Data: <&#232; S             > E8 11 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000545460, 16 bytes long.
 Data: <&#192; S             > C0 11 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000545410, 16 bytes long.
 Data: <  S             > 98 11 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000540870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000000000545960, 16 bytes long.
 Data: <p S             > 70 11 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000531170, 320 bytes long.
 Data: <`YT     p T     > 60 59 54 00 00 00 00 00 70 08 54 00 00 00 00 00 
{272} normal block at 0x0000000000545500, 16 bytes long.
 Data: <&#224;^T             > E0 5E 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000545AA0, 16 bytes long.
 Data: <&#184;^T             > B8 5E 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000540270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000000005453C0, 16 bytes long.
 Data: < ^T             > 90 5E 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000540D50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000000000545A50, 16 bytes long.
 Data: <&#216;]T             > D8 5D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000545A00, 16 bytes long.
 Data: <&#176;]T             > B0 5D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005450A0, 16 bytes long.
 Data: < ]T             > 88 5D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000545C30, 16 bytes long.
 Data: <`]T             > 60 5D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000544F60, 16 bytes long.
 Data: <8]T             > 38 5D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000545690, 16 bytes long.
 Data: < ]T             > 10 5D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005456E0, 16 bytes long.
 Data: <0ET             > 30 45 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000544530, 40 bytes long.
 Data: <&#224;VT     PBu     > E0 56 54 00 00 00 00 00 50 42 75 02 00 00 00 00 
{258} normal block at 0x0000000000545870, 16 bytes long.
 Data: <&#240;\T             > F0 5C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000545370, 16 bytes long.
 Data: <&#200;\T             > C8 5C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000540CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000000000544CE0, 16 bytes long.
 Data: <&#160;\T             > A0 5C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000545CA0, 992 bytes long.
 Data: <&#224;LT     &#240; T     > E0 4C 54 00 00 00 00 00 F0 0C 54 00 00 00 00 00 
{90} normal block at 0x0000000000540B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000000000053D900, 16 bytes long.
 Data: <&#240;&#200;R             > F0 C8 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000000000052C8F0, 40 bytes long.
 Data: < &#217;S       T     > 00 D9 53 00 00 00 00 00 10 0B 54 00 00 00 00 00 
{67} normal block at 0x000000000053D220, 16 bytes long.
 Data: < &#234;&#170;&#132;&#247;           > 80 EA AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000053D720, 16 bytes long.
 Data: <@&#233;&#170;&#132;&#247;           > 40 E9 AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000053CA00, 16 bytes long.
 Data: <&#248;W&#167;&#132;&#247;           > F8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000053D810, 16 bytes long.
 Data: <&#216;W&#167;&#132;&#247;           > D8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000053D950, 16 bytes long.
 Data: <P &#167;&#132;&#247;           > 50 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000053CCD0, 16 bytes long.
 Data: <0 &#167;&#132;&#247;           > 30 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000053D630, 16 bytes long.
 Data: <&#224; &#167;&#132;&#247;           > E0 02 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000053D4A0, 16 bytes long.
 Data: <  &#167;&#132;&#247;           > 10 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000053D270, 16 bytes long.
 Data: <p &#167;&#132;&#247;           > 70 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000053D040, 16 bytes long.
 Data: < &#192;&#165;&#132;&#247;           > 18 C0 A5 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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