Task 38607363

Name MCL1_A02_A14_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND3180_1
Workunit 31560857
Created 14 Apr 2026, 9:47:40 UTC
Sent 14 Apr 2026, 9:47:46 UTC
Report deadline 19 Apr 2026, 9:47:46 UTC
Received 14 Apr 2026, 17:07:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 41 min 56 sec
CPU time 1 hours 41 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.80 MB
Peak swap size 12.70 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:27:24 (91304): wrapper (7.9.26016): starting
10:27:24 (91304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
10:27:25 (91304): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:27:25 (91304): 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
12:07:03 (91304): C:/Windows/system32/cmd.exe exited; CPU time 6116.812500
12:07:03 (91304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 138147159 bytes.
Dumping objects ->
{3835311} normal block at 0x000001CC63E6B860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001CC63E6B8D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001CC63E6B240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001CC63E6B6A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001CC63E6BC50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001CC65A5C660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001CC65ABE3C0, 102 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) : {3835222} normal block at 0x000001CC63D8CF90, 8 bytes long.
 Data: <  &#209;c&#204;   > 00 00 D1 63 CC 01 00 00 
{3834575} normal block at 0x000001CC65ABE310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001CC63D8D530, 8 bytes long.
 Data: < &#154;&#230;c&#204;   > 90 9A E6 63 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CC63D817B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CC63D7E950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001CC63D956F0, 16 bytes long.
 Data: < c&#217;c&#204;           > 98 63 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CC63D95150, 16 bytes long.
 Data: <pc&#217;c&#204;           > 70 63 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CC63D8F3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001CC63D95920, 16 bytes long.
 Data: <Hc&#217;c&#204;           > 48 63 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CC63D95D30, 16 bytes long.
 Data: < c&#217;c&#204;           > 20 63 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CC63D955B0, 16 bytes long.
 Data: <&#248;b&#217;c&#204;           > F8 62 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC63D95A60, 16 bytes long.
 Data: <&#208;b&#217;c&#204;           > D0 62 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC63D93460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001CC63D95470, 16 bytes long.
 Data: <&#184; &#216;c&#204;           > B8 08 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CC63D8F2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001CC63D956A0, 16 bytes long.
 Data: <  &#216;c&#204;           > 90 08 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CC63D95FB0, 16 bytes long.
 Data: <h &#216;c&#204;           > 68 08 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CC63D95330, 16 bytes long.
 Data: <@ &#216;c&#204;           > 40 08 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC63D958D0, 16 bytes long.
 Data: <  &#216;c&#204;           > 18 08 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CC63D95830, 16 bytes long.
 Data: <&#240; &#216;c&#204;           > F0 07 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC63D95CE0, 16 bytes long.
 Data: <&#200; &#216;c&#204;           > C8 07 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC63D8F5F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001CC63D95650, 16 bytes long.
 Data: <&#160; &#216;c&#204;           > A0 07 D8 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CC63D807A0, 320 bytes long.
 Data: <PV&#217;c&#204;   &#240;&#245;&#216;c&#204;   > 50 56 D9 63 CC 01 00 00 F0 F5 D8 63 CC 01 00 00 
{276} normal block at 0x000001CC63D95E20, 16 bytes long.
 Data: <&#176;b&#217;c&#204;           > B0 62 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CC63D95510, 16 bytes long.
 Data: < b&#217;c&#204;           > 88 62 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CC63D8FA70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CC63D952E0, 16 bytes long.
 Data: <`b&#217;c&#204;           > 60 62 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CC63D8F290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001CC63D951F0, 16 bytes long.
 Data: <&#168;a&#217;c&#204;           > A8 61 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CC63D95240, 16 bytes long.
 Data: < a&#217;c&#204;           > 80 61 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CC63D95380, 16 bytes long.
 Data: <Xa&#217;c&#204;           > 58 61 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CC63D95F60, 16 bytes long.
 Data: <0a&#217;c&#204;           > 30 61 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC63D95560, 16 bytes long.
 Data: < a&#217;c&#204;           > 08 61 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC63D95A10, 16 bytes long.
 Data: <&#224;`&#217;c&#204;           > E0 60 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CC63D951A0, 16 bytes long.
 Data: < 6&#217;c&#204;           > 90 36 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CC63D93690, 40 bytes long.
 Data: <&#160;Q&#217;c&#204;   `&#198;&#165;e&#204;   > A0 51 D9 63 CC 01 00 00 60 C6 A5 65 CC 01 00 00 
{262} normal block at 0x000001CC63D95600, 16 bytes long.
 Data: <&#192;`&#217;c&#204;           > C0 60 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CC63D95290, 16 bytes long.
 Data: < `&#217;c&#204;           > 98 60 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CC63D8F590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001CC63D95100, 16 bytes long.
 Data: <p`&#217;c&#204;           > 70 60 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CC63D96070, 992 bytes long.
 Data: < Q&#217;c&#204;    &#245;&#216;c&#204;   > 00 51 D9 63 CC 01 00 00 90 F5 D8 63 CC 01 00 00 
{94} normal block at 0x000001CC63D8F350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001CC63D8D4E0, 16 bytes long.
 Data: <&#192;8&#217;c&#204;           > C0 38 D9 63 CC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CC63D938C0, 40 bytes long.
 Data: <&#224;&#212;&#216;c&#204;   P&#243;&#216;c&#204;   > E0 D4 D8 63 CC 01 00 00 50 F3 D8 63 CC 01 00 00 
{71} normal block at 0x000001CC63D8D850, 16 bytes long.
 Data: < &#234; &#132;&#246;           > 80 EA 06 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CC63D8D260, 16 bytes long.
 Data: <@&#233; &#132;&#246;           > 40 E9 06 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CC63D8D710, 16 bytes long.
 Data: <&#248;W &#132;&#246;           > F8 57 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CC63D8DD50, 16 bytes long.
 Data: <&#216;W &#132;&#246;           > D8 57 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CC63D8D170, 16 bytes long.
 Data: <P  &#132;&#246;           > 50 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CC63D8D3F0, 16 bytes long.
 Data: <0  &#132;&#246;           > 30 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC63D8D440, 16 bytes long.
 Data: <&#224;  &#132;&#246;           > E0 02 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC63D8D670, 16 bytes long.
 Data: <   &#132;&#246;           > 10 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC63D8DC10, 16 bytes long.
 Data: <p  &#132;&#246;           > 70 04 03 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC63D8D5D0, 16 bytes long.
 Data: < &#192; &#132;&#246;           > 18 C0 01 84 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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