Task 38611918

Name MCL1_A14_A29_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND1953_0
Workunit 31564582
Created 16 Apr 2026, 0:57:12 UTC
Sent 16 Apr 2026, 0:57:16 UTC
Report deadline 21 Apr 2026, 0:57:16 UTC
Received 16 Apr 2026, 11:38:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 2 hours 18 min 14 sec
CPU time 2 hours 11 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.88 MB
Peak swap size 8.14 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:21:24 (29220): wrapper (7.9.26016): starting
11:21:24 (29220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
11:21:25 (29220): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:21:25 (29220): 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 'D:\Boinc\Data\slots\2\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 'D:\Boinc\Data\slots\2\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
13:37:56 (29220): C:/Windows/system32/cmd.exe exited; CPU time 7912.046875
13:37:56 (29220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 142525995 bytes.
Dumping objects ->
{3835280} normal block at 0x000001EC464DC9C0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x000001EC46576B20, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x000001EC46576C40, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x000001EC46576DC0, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x000001EC46576EE0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x000001EC464DD050, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x000001EC448DD1F0, 141 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) : {3835191} normal block at 0x000001EC4487D4A0, 8 bytes long.
 Data: <  &#187;D&#236;   > 00 00 BB 44 EC 01 00 00 
{3834568} normal block at 0x000001EC448DD050, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EC4487DE00, 8 bytes long.
 Data: <&#176;&#216;&#134;D&#236;   > B0 D8 86 44 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EC448705C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EC44872160, 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 0x000001EC44886450, 16 bytes long.
 Data: <xi D&#236;           > 78 69 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC448863B0, 16 bytes long.
 Data: <Pi D&#236;           > 50 69 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EC44880CF0, 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 0x000001EC448861D0, 16 bytes long.
 Data: <(i D&#236;           > 28 69 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC44885B40, 16 bytes long.
 Data: < i D&#236;           > 00 69 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC448865E0, 16 bytes long.
 Data: <&#216;h D&#236;           > D8 68 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC44885AA0, 16 bytes long.
 Data: <&#176;h D&#236;           > B0 68 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC44883880, 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 0x000001EC448859B0, 16 bytes long.
 Data: < &#239;&#134;D&#236;           > 98 EF 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC44880C90, 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 0x000001EC44886180, 16 bytes long.
 Data: <p&#239;&#134;D&#236;           > 70 EF 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EC44886400, 16 bytes long.
 Data: <H&#239;&#134;D&#236;           > 48 EF 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC44885690, 16 bytes long.
 Data: < &#239;&#134;D&#236;           > 20 EF 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC44886090, 16 bytes long.
 Data: <&#248;&#238;&#134;D&#236;           > F8 EE 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC44885730, 16 bytes long.
 Data: <&#208;&#238;&#134;D&#236;           > D0 EE 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC44886040, 16 bytes long.
 Data: <&#168;&#238;&#134;D&#236;           > A8 EE 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC44880FF0, 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 0x000001EC44886130, 16 bytes long.
 Data: < &#238;&#134;D&#236;           > 80 EE 86 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC4486EE80, 320 bytes long.
 Data: <0a D&#236;   &#240;  D&#236;   > 30 61 88 44 EC 01 00 00 F0 0F 88 44 EC 01 00 00 
{274} normal block at 0x000001EC44885D20, 16 bytes long.
 Data: < h D&#236;           > 90 68 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC44886270, 16 bytes long.
 Data: <hh D&#236;           > 68 68 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC448809F0, 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 0x000001EC44885D70, 16 bytes long.
 Data: <@h D&#236;           > 40 68 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC44881230, 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 0x000001EC44885FA0, 16 bytes long.
 Data: < g D&#236;           > 88 67 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC44886540, 16 bytes long.
 Data: <`g D&#236;           > 60 67 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC44885F50, 16 bytes long.
 Data: <8g D&#236;           > 38 67 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC448864F0, 16 bytes long.
 Data: < g D&#236;           > 10 67 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC44885F00, 16 bytes long.
 Data: <&#232;f D&#236;           > E8 66 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC44886360, 16 bytes long.
 Data: <&#192;f D&#236;           > C0 66 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC44885960, 16 bytes long.
 Data: <P= D&#236;           > 50 3D 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC44883D50, 40 bytes long.
 Data: <`Y D&#236;   P&#208;MF&#236;   > 60 59 88 44 EC 01 00 00 50 D0 4D 46 EC 01 00 00 
{260} normal block at 0x000001EC44885FF0, 16 bytes long.
 Data: <&#160;f D&#236;           > A0 66 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC448862C0, 16 bytes long.
 Data: <xf D&#236;           > 78 66 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC44881170, 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 0x000001EC448860E0, 16 bytes long.
 Data: <Pf D&#236;           > 50 66 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC44886650, 992 bytes long.
 Data: <&#224;` D&#236;   p  D&#236;   > E0 60 88 44 EC 01 00 00 70 11 88 44 EC 01 00 00 
{92} normal block at 0x000001EC44881590, 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 0x000001EC4487D450, 16 bytes long.
 Data: <p< D&#236;           > 70 3C 88 44 EC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EC44883C70, 40 bytes long.
 Data: <P&#212;&#135;D&#236;      D&#236;   > 50 D4 87 44 EC 01 00 00 90 15 88 44 EC 01 00 00 
{69} normal block at 0x000001EC4487DD60, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EC4487DA90, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EC4487DB30, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC4487DDB0, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC4487D400, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC4487D9F0, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC4487D680, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC4487D1D0, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC4487D590, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC4487D180, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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