Task 38610096

Name MCL1_A15_A13_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND6152_0
Workunit 31563053
Created 15 Apr 2026, 6:17:05 UTC
Sent 15 Apr 2026, 6:17:17 UTC
Report deadline 20 Apr 2026, 6:17:17 UTC
Received 15 Apr 2026, 12:11:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 5 hours 54 min 14 sec
CPU time 1 min 48 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 513.38 MB
Peak swap size 18.72 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:18:10 (16128): wrapper (7.9.26016): starting
08:18:10 (16128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
08:18:11 (16128): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:18:11 (16128): 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\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 'C:\ProgramData\BOINC\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
14:09:25 (16128): C:/Windows/system32/cmd.exe exited; CPU time 108.968750
14:09:25 (16128): 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: 1383609 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000058ADD0, 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 0x0000000000565BA0, 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 0x0000000000565740, 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 0x0000000000565CF0, 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 0x0000000000565820, 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 0x00000000026B9330, 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 0x000000000055E300, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3833953} normal block at 0x000000000055E620, 8 bytes long.
 Data: <&#160;&#213;T     > A0 D5 54 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000550FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000552140, 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 0x0000000000565EE0, 16 bytes long.
 Data: <&#200;qV             > C8 71 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000566610, 16 bytes long.
 Data: <&#160;qV             > A0 71 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000561570, 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 0x0000000000566520, 16 bytes long.
 Data: <xqV             > 78 71 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000566480, 16 bytes long.
 Data: <PqV             > 50 71 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000005662F0, 16 bytes long.
 Data: <(qV             > 28 71 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005661B0, 16 bytes long.
 Data: < qV             > 00 71 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000565900, 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 0x0000000000566D90, 16 bytes long.
 Data: <&#216; U             > D8 05 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000561630, 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 0x0000000000566840, 16 bytes long.
 Data: <&#176; U             > B0 05 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000566930, 16 bytes long.
 Data: <  U             > 88 05 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000566AC0, 16 bytes long.
 Data: <` U             > 60 05 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000566A20, 16 bytes long.
 Data: <8 U             > 38 05 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005662A0, 16 bytes long.
 Data: <  U             > 10 05 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000566B10, 16 bytes long.
 Data: <&#232; U             > E8 04 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000561F90, 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 0x0000000000566700, 16 bytes long.
 Data: <&#192; U             > C0 04 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005504C0, 320 bytes long.
 Data: < gV       V     > 00 67 56 00 00 00 00 00 90 1F 56 00 00 00 00 00 
{272} normal block at 0x0000000000566340, 16 bytes long.
 Data: <&#224;pV             > E0 70 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005666B0, 16 bytes long.
 Data: <&#184;pV             > B8 70 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005620B0, 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 0x0000000000566250, 16 bytes long.
 Data: < pV             > 90 70 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005614B0, 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 0x0000000000566C50, 16 bytes long.
 Data: <&#216;oV             > D8 6F 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000566390, 16 bytes long.
 Data: <&#176;oV             > B0 6F 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000566160, 16 bytes long.
 Data: < oV             > 88 6F 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000566C00, 16 bytes long.
 Data: <`oV             > 60 6F 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000566980, 16 bytes long.
 Data: <8oV             > 38 6F 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000566D40, 16 bytes long.
 Data: < oV             > 10 6F 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000566BB0, 16 bytes long.
 Data: < XV             > 90 58 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000565890, 40 bytes long.
 Data: <&#176;kV     0&#147;k     > B0 6B 56 00 00 00 00 00 30 93 6B 02 00 00 00 00 
{258} normal block at 0x0000000000566430, 16 bytes long.
 Data: <&#240;nV             > F0 6E 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005667F0, 16 bytes long.
 Data: <&#200;nV             > C8 6E 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000005618D0, 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 0x00000000005665C0, 16 bytes long.
 Data: <&#160;nV             > A0 6E 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000566EA0, 992 bytes long.
 Data: <&#192;eV     &#208; V     > C0 65 56 00 00 00 00 00 D0 18 56 00 00 00 00 00 
{90} normal block at 0x00000000005617B0, 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 0x000000000055E760, 16 bytes long.
 Data: <` V             > 60 12 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000000000561260, 40 bytes long.
 Data: <`&#231;U     &#176; V     > 60 E7 55 00 00 00 00 00 B0 17 56 00 00 00 00 00 
{67} normal block at 0x000000000055DBD0, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000055E490, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000055E670, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000055E940, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000055E8F0, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000055DEA0, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000055DD10, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000055E2B0, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000055DD60, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000055E260, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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