Task 38616831

Name MCL1_A07_A31_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND9531_0
Workunit 31568601
Created 17 Apr 2026, 23:24:48 UTC
Sent 17 Apr 2026, 23:25:02 UTC
Report deadline 22 Apr 2026, 23:25:02 UTC
Received 18 Apr 2026, 6:05:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 19 min 48 sec
CPU time 3 hours 1 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.17 MB
Peak swap size 6.54 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:46:36 (18048): wrapper (7.9.26016): starting
04:46:36 (18048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
04:46:37 (18048): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:46:37 (18048): 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
08:05:23 (18048): C:/Windows/system32/cmd.exe exited; CPU time 10899.843750
08:05:23 (18048): 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: 172694843 bytes.
Dumping objects ->
{3835276} normal block at 0x0000020708E40920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000020708E40BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000020708E407D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000020708E40840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000020708E41330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000020708EEB9C0, 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) : {3835188} normal block at 0x00000207072F65E0, 8 bytes long.
 Data: <  -     > 00 00 2D 07 07 02 00 00 
{3833947} normal block at 0x00000207072F6950, 8 bytes long.
 Data: <&#160;#&#236;     > A0 23 EC 08 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000207073011B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207072FC4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020707302790, 16 bytes long.
 Data: <&#232;70             > E8 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020707302E70, 16 bytes long.
 Data: <&#192;70             > C0 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207072FD040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020707302E20, 16 bytes long.
 Data: < 70             > 98 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207073026F0, 16 bytes long.
 Data: <p70             > 70 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020707302470, 16 bytes long.
 Data: <H70             > 48 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020707302240, 16 bytes long.
 Data: < 70             > 20 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207072FB770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020707302B00, 16 bytes long.
 Data: < &#180;.             > 08 B4 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207072FC9E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020707302920, 16 bytes long.
 Data: <&#224;&#179;.             > E0 B3 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207073021F0, 16 bytes long.
 Data: <&#184;&#179;.             > B8 B3 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207073028D0, 16 bytes long.
 Data: < &#179;.             > 90 B3 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020707303050, 16 bytes long.
 Data: <h&#179;.             > 68 B3 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020707302C90, 16 bytes long.
 Data: <@&#179;.             > 40 B3 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207073026A0, 16 bytes long.
 Data: < &#179;.             > 18 B3 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207072FD640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020707302150, 16 bytes long.
 Data: <&#240;&#178;.             > F0 B2 2E 07 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207072EB2F0, 320 bytes long.
 Data: <P!0     @&#214;/     > 50 21 30 07 07 02 00 00 40 D6 2F 07 07 02 00 00 
{269} normal block at 0x0000020707303000, 16 bytes long.
 Data: < 70             > 00 37 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020707302420, 16 bytes long.
 Data: <&#216;60             > D8 36 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207072FCB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020707302100, 16 bytes long.
 Data: <&#176;60             > B0 36 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207072FD5E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020707302650, 16 bytes long.
 Data: <&#248;50             > F8 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020707302F60, 16 bytes long.
 Data: <&#208;50             > D0 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020707302D80, 16 bytes long.
 Data: <&#168;50             > A8 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020707302F10, 16 bytes long.
 Data: < 50             > 80 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020707302AB0, 16 bytes long.
 Data: <X50             > 58 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207073027E0, 16 bytes long.
 Data: <050             > 30 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000207073025B0, 16 bytes long.
 Data: < &#182;/             > 90 B6 2F 07 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207072FB690, 40 bytes long.
 Data: <&#176;%0     &#192;&#185;&#238;     > B0 25 30 07 07 02 00 00 C0 B9 EE 08 07 02 00 00 
{255} normal block at 0x0000020707302EC0, 16 bytes long.
 Data: < 50             > 10 35 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020707302740, 16 bytes long.
 Data: <&#232;40             > E8 34 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000207072FD580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020707302510, 16 bytes long.
 Data: <&#192;40             > C0 34 30 07 07 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000207073034C0, 992 bytes long.
 Data: < %0      &#213;/     > 10 25 30 07 07 02 00 00 80 D5 2F 07 07 02 00 00 
{87} normal block at 0x00000207072FCAA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000207072F6E50, 16 bytes long.
 Data: < &#183;/             > 00 B7 2F 07 07 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000207072FB700, 40 bytes long.
 Data: <Pn/     &#160;&#202;/     > 50 6E 2F 07 07 02 00 00 A0 CA 2F 07 07 02 00 00 
{64} normal block at 0x00000207072F6BD0, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207072F6540, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207072F6680, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207072F6B80, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207072F69A0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000207072F71C0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000207072F6C70, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000207072F64A0, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000207072F73F0, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000207072F6CC0, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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