Task 38627937

Name MCL1_RE_A18_A23_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND8559_1
Workunit 31577680
Created 24 Apr 2026, 14:26:56 UTC
Sent 24 Apr 2026, 14:27:45 UTC
Report deadline 29 Apr 2026, 14:27:45 UTC
Received 24 Apr 2026, 18:13:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647482
Run time 2 hours 53 min 10 sec
CPU time 2 hours 22 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,854.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 444.75 MB
Peak swap size 6.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:05:55 (19940): wrapper (7.9.26016): starting
17:05:55 (19940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
17:05:56 (19940): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:56 (19940): 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\16\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\16\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
19:57:57 (19940): C:/Windows/system32/cmd.exe exited; CPU time 8562.187500
19:57:57 (19940): 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: 136687609 bytes.
Dumping objects ->
{3835195} normal block at 0x0000014DC571A940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000014DC571B510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000014DC571AD30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000014DC571B350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000014DC571ABE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000014DC728CA80, 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) : {3835107} normal block at 0x0000014DC563D6D0, 8 bytes long.
 Data: <  ^&#197;M   > 00 00 5E C5 4D 01 00 00 
{3833959} normal block at 0x0000014DC563DB30, 8 bytes long.
 Data: <&#208;&#217;b&#197;M   > D0 D9 62 C5 4D 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014DC56314A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014DC5632820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000014DC5646390, 16 bytes long.
 Data: <&#248;id&#197;M           > F8 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014DC5645BC0, 16 bytes long.
 Data: <&#208;id&#197;M           > D0 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014DC5641790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000014DC5645FD0, 16 bytes long.
 Data: <&#168;id&#197;M           > A8 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014DC5645C60, 16 bytes long.
 Data: < id&#197;M           > 80 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014DC5645B70, 16 bytes long.
 Data: <Xid&#197;M           > 58 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014DC5645E90, 16 bytes long.
 Data: <0id&#197;M           > 30 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014DC5643BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000014DC5645B20, 16 bytes long.
 Data: <(&#200;b&#197;M           > 28 C8 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014DC5640F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000014DC5645DF0, 16 bytes long.
 Data: < &#200;b&#197;M           > 00 C8 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014DC56464D0, 16 bytes long.
 Data: <&#216;&#199;b&#197;M           > D8 C7 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014DC5645DA0, 16 bytes long.
 Data: <&#176;&#199;b&#197;M           > B0 C7 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014DC5645F30, 16 bytes long.
 Data: < &#199;b&#197;M           > 88 C7 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014DC5645AD0, 16 bytes long.
 Data: <`&#199;b&#197;M           > 60 C7 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014DC5645A80, 16 bytes long.
 Data: <8&#199;b&#197;M           > 38 C7 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014DC5640DD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000014DC56459E0, 16 bytes long.
 Data: < &#199;b&#197;M           > 10 C7 62 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014DC562C710, 320 bytes long.
 Data: <&#224;Yd&#197;M   &#208; d&#197;M   > E0 59 64 C5 4D 01 00 00 D0 0D 64 C5 4D 01 00 00 
{275} normal block at 0x0000014DC5645990, 16 bytes long.
 Data: < id&#197;M           > 10 69 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014DC56460C0, 16 bytes long.
 Data: <&#232;hd&#197;M           > E8 68 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014DC56413D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000014DC56458F0, 16 bytes long.
 Data: <&#192;hd&#197;M           > C0 68 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014DC5640B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000014DC5646160, 16 bytes long.
 Data: < hd&#197;M           > 08 68 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014DC5645CB0, 16 bytes long.
 Data: <&#224;gd&#197;M           > E0 67 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014DC5645800, 16 bytes long.
 Data: <&#184;gd&#197;M           > B8 67 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014DC56465C0, 16 bytes long.
 Data: < gd&#197;M           > 90 67 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014DC5646570, 16 bytes long.
 Data: <hgd&#197;M           > 68 67 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014DC56457B0, 16 bytes long.
 Data: <@gd&#197;M           > 40 67 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014DC5645F80, 16 bytes long.
 Data: <&#240;<d&#197;M           > F0 3C 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014DC5643CF0, 40 bytes long.
 Data: < _d&#197;M    &#202;(&#199;M   > 80 5F 64 C5 4D 01 00 00 80 CA 28 C7 4D 01 00 00 
{261} normal block at 0x0000014DC5645760, 16 bytes long.
 Data: < gd&#197;M           > 20 67 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014DC56458A0, 16 bytes long.
 Data: <&#248;fd&#197;M           > F8 66 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014DC56416D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000014DC5645710, 16 bytes long.
 Data: <&#208;fd&#197;M           > D0 66 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014DC56466D0, 992 bytes long.
 Data: < Wd&#197;M   &#208; d&#197;M   > 10 57 64 C5 4D 01 00 00 D0 16 64 C5 4D 01 00 00 
{93} normal block at 0x0000014DC5640C50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000014DC563DBD0, 16 bytes long.
 Data: < <d&#197;M           > 10 3C 64 C5 4D 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014DC5643C10, 40 bytes long.
 Data: <&#208;&#219;c&#197;M   P d&#197;M   > D0 DB 63 C5 4D 01 00 00 50 0C 64 C5 4D 01 00 00 
{70} normal block at 0x0000014DC563DEA0, 16 bytes long.
 Data: < &#234;mZ&#246;           > 80 EA 6D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014DC563DE50, 16 bytes long.
 Data: <@&#233;mZ&#246;           > 40 E9 6D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014DC563D5E0, 16 bytes long.
 Data: <&#248;WjZ&#246;           > F8 57 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014DC563D220, 16 bytes long.
 Data: <&#216;WjZ&#246;           > D8 57 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014DC563D4F0, 16 bytes long.
 Data: <P jZ&#246;           > 50 04 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014DC563DD60, 16 bytes long.
 Data: <0 jZ&#246;           > 30 04 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014DC563DA40, 16 bytes long.
 Data: <&#224; jZ&#246;           > E0 02 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014DC563D360, 16 bytes long.
 Data: <  jZ&#246;           > 10 04 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014DC563D270, 16 bytes long.
 Data: <p jZ&#246;           > 70 04 6A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014DC563D950, 16 bytes long.
 Data: < &#192;hZ&#246;           > 18 C0 68 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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