Task 38642120

Name MCL1_RE_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND7997_1
Workunit 31585841
Created 4 May 2026, 22:43:47 UTC
Sent 4 May 2026, 22:43:50 UTC
Report deadline 9 May 2026, 22:43:50 UTC
Received 6 May 2026, 16:56:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 7 hours 22 min 29 sec
CPU time 7 hours 22 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.56 MB
Peak swap size 4.98 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:10:22 (15060): wrapper (7.9.26016): starting
01:10:22 (15060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
01:10:23 (15060): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:10:23 (15060): 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
08:49:12 (15060): C:/Windows/system32/cmd.exe exited; CPU time 26549.390625
08:49:12 (15060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 452362538 bytes.
Dumping objects ->
{3835279} normal block at 0x0000019883AF13C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000019883AF0D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000019883AF1270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000019883AF10B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000019883AF1040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000019883B9B9C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000019883B9CE10, 85 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) : {3835190} normal block at 0x0000019882016FE0, 8 bytes long.
 Data: <  &#145;&#131;    > 00 00 91 83 98 01 00 00 
{3834561} normal block at 0x0000019883B9D130, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000019882016D10, 8 bytes long.
 Data: < &#234;&#175;&#131;    > 00 EA AF 83 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019882021130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001988200A860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000019882021F90, 16 bytes long.
 Data: <&#216;7 &#130;            > D8 37 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019882022E90, 16 bytes long.
 Data: <&#176;7 &#130;            > B0 37 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001988201CCE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000019882022C10, 16 bytes long.
 Data: < 7 &#130;            > 88 37 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019882022E40, 16 bytes long.
 Data: <`7 &#130;            > 60 37 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019882022C60, 16 bytes long.
 Data: <87 &#130;            > 38 37 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019882022A80, 16 bytes long.
 Data: < 7 &#130;            > 10 37 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001988201B780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000019882022670, 16 bytes long.
 Data: < ] &#130;            > 98 5D 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001988201CBC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000019882022620, 16 bytes long.
 Data: <p] &#130;            > 70 5D 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019882022300, 16 bytes long.
 Data: <H] &#130;            > 48 5D 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019882022B70, 16 bytes long.
 Data: < ] &#130;            > 20 5D 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019882022940, 16 bytes long.
 Data: <&#248;\ &#130;            > F8 5C 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000198820222B0, 16 bytes long.
 Data: <&#208;\ &#130;            > D0 5C 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000198820220D0, 16 bytes long.
 Data: <&#168;\ &#130;            > A8 5C 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001988201CE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000019882022A30, 16 bytes long.
 Data: < \ &#130;            > 80 5C 00 82 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019882005C80, 320 bytes long.
 Data: <0* &#130;    `&#206; &#130;    > 30 2A 02 82 98 01 00 00 60 CE 01 82 98 01 00 00 
{271} normal block at 0x0000019882022DA0, 16 bytes long.
 Data: <&#240;6 &#130;            > F0 36 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000198820223A0, 16 bytes long.
 Data: <&#200;6 &#130;            > C8 36 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001988201CFE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000019882022210, 16 bytes long.
 Data: <&#160;6 &#130;            > A0 36 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001988201D160, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000198820225D0, 16 bytes long.
 Data: <&#232;5 &#130;            > E8 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000198820229E0, 16 bytes long.
 Data: <&#192;5 &#130;            > C0 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019882022BC0, 16 bytes long.
 Data: < 5 &#130;            > 98 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019882022D50, 16 bytes long.
 Data: <p5 &#130;            > 70 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000198820228A0, 16 bytes long.
 Data: <H5 &#130;            > 48 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019882022710, 16 bytes long.
 Data: < 5 &#130;            > 20 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019882022DF0, 16 bytes long.
 Data: <&#176;&#185; &#130;            > B0 B9 01 82 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001988201B9B0, 40 bytes long.
 Data: <&#240;- &#130;    &#192;&#185;&#185;&#131;    > F0 2D 02 82 98 01 00 00 C0 B9 B9 83 98 01 00 00 
{257} normal block at 0x0000019882022530, 16 bytes long.
 Data: < 5 &#130;            > 00 35 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019882022B20, 16 bytes long.
 Data: <&#216;4 &#130;            > D8 34 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001988201D6A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000019882022990, 16 bytes long.
 Data: <&#176;4 &#130;            > B0 34 02 82 98 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000198820234B0, 992 bytes long.
 Data: < ) &#130;    &#160;&#214; &#130;    > 90 29 02 82 98 01 00 00 A0 D6 01 82 98 01 00 00 
{89} normal block at 0x000001988201D820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000019882016D60, 16 bytes long.
 Data: < &#180; &#130;            > 00 B4 01 82 98 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001988201B400, 40 bytes long.
 Data: <`m &#130;     &#216; &#130;    > 60 6D 01 82 98 01 00 00 20 D8 01 82 98 01 00 00 
{66} normal block at 0x0000019882016E00, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019882016CC0, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019882016C70, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019882016630, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019882016C20, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000198820173A0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019882017210, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019882016B80, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019882016900, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019882016590, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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