Task 38610047

Name MCL1_A22_A06_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND9770_0
Workunit 31563016
Created 15 Apr 2026, 5:46:33 UTC
Sent 15 Apr 2026, 5:46:37 UTC
Report deadline 20 Apr 2026, 5:46:37 UTC
Received 15 Apr 2026, 18:09:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 11 min 16 sec
CPU time 4 hours 10 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.28 MB
Peak swap size 18.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:59:11 (4108): wrapper (7.9.26016): starting
15:59:11 (4108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
15:59:12 (4108): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:59:12 (4108): 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\4\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\4\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
20:09:28 (4108): C:/Windows/system32/cmd.exe exited; CPU time 15042.015625
20:09:28 (4108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 184440805 bytes.
Dumping objects ->
{3835226} normal block at 0x00000000006030B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000602B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000602DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000602E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000603040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x00000000025F96F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x00000000026A0D10, 140 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) : {3835137} normal block at 0x00000000005FC8D0, 8 bytes long.
 Data: <  &     > 00 00 26 02 00 00 00 00 
{3834535} normal block at 0x00000000026A09D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000000005FCB00, 8 bytes long.
 Data: <pHj     > 70 48 6A 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000005F6690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005EE9B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000601750, 16 bytes long.
 Data: <H)`             > 48 29 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000601B10, 16 bytes long.
 Data: < )`             > 20 29 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000600F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000601CA0, 16 bytes long.
 Data: <&#248;(`             > F8 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000601C00, 16 bytes long.
 Data: <&#208;(`             > D0 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000006017A0, 16 bytes long.
 Data: <&#168;(`             > A8 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000601FC0, 16 bytes long.
 Data: < (`             > 80 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000603120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000602150, 16 bytes long.
 Data: <&#200;&#191;_             > C8 BF 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000601340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000601AC0, 16 bytes long.
 Data: <&#160;&#191;_             > A0 BF 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000601ED0, 16 bytes long.
 Data: <x&#191;_             > 78 BF 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000006021A0, 16 bytes long.
 Data: <P&#191;_             > 50 BF 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000601700, 16 bytes long.
 Data: <(&#191;_             > 28 BF 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000601F20, 16 bytes long.
 Data: < &#191;_             > 00 BF 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000601D90, 16 bytes long.
 Data: <&#216;&#190;_             > D8 BE 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000006012E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000000000601E80, 16 bytes long.
 Data: <&#176;&#190;_             > B0 BE 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005FBEB0, 320 bytes long.
 Data: <  `     &#224; `     > 80 1E 60 00 00 00 00 00 E0 12 60 00 00 00 00 00 
{267} normal block at 0x0000000000602330, 16 bytes long.
 Data: <`(`             > 60 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000006025B0, 16 bytes long.
 Data: <8(`             > 38 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000600BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000000000601BB0, 16 bytes long.
 Data: < (`             > 10 28 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000600A40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000602380, 16 bytes long.
 Data: <X'`             > 58 27 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000602470, 16 bytes long.
 Data: <0'`             > 30 27 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000601E30, 16 bytes long.
 Data: < '`             > 08 27 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000006017F0, 16 bytes long.
 Data: <&#224;&`             > E0 26 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000006022E0, 16 bytes long.
 Data: <&#184;&`             > B8 26 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000601930, 16 bytes long.
 Data: < &`             > 90 26 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000602240, 16 bytes long.
 Data: <P&#223;^             > 50 DF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005EDF50, 40 bytes long.
 Data: <@"`     &#240;&#150;_     > 40 22 60 00 00 00 00 00 F0 96 5F 02 00 00 00 00 
{253} normal block at 0x0000000000602510, 16 bytes long.
 Data: <p&`             > 70 26 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000602290, 16 bytes long.
 Data: <H&`             > 48 26 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000600500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000000006018E0, 16 bytes long.
 Data: < &`             > 20 26 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000000000602620, 992 bytes long.
 Data: <&#224; `       `     > E0 18 60 00 00 00 00 00 00 05 60 00 00 00 00 00 
{85} normal block at 0x00000000006009E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000000005FC650, 16 bytes long.
 Data: <&#160;&#194;^             > A0 C2 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000000005EC2A0, 40 bytes long.
 Data: <P&#198;_     &#224;	`     > 50 C6 5F 00 00 00 00 00 E0 09 60 00 00 00 00 00 
{62} normal block at 0x00000000005FC880, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005FCC40, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005FC1A0, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005FC9C0, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005FC830, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000005FCE20, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000005FC920, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000005FCD80, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000000005FCF60, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000000005FC790, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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