Task 38626223

Name MCL1_RE_A06_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND8033_0
Workunit 31576330
Created 24 Apr 2026, 9:04:49 UTC
Sent 24 Apr 2026, 9:05:42 UTC
Report deadline 29 Apr 2026, 9:05:42 UTC
Received 24 Apr 2026, 23:53:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 3 hours 28 min 21 sec
CPU time 3 hours 25 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 497.75 MB
Peak swap size 12.62 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:25:43 (17116): wrapper (7.9.26016): starting
22:25:43 (17116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
22:25:45 (17116): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:25:45 (17116): 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
01:52:47 (17116): C:/Windows/system32/cmd.exe exited; CPU time 12321.109375
01:52:47 (17116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 166795353 bytes.
Dumping objects ->
{3835259} normal block at 0x0000021B3A23B480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000021B3A23B800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000021B3A23B640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x0000021B3A23BD40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000021B3A214B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x0000021B3C0F8700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000021B3C10E9F0, 102 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) : {3835170} normal block at 0x0000021B3A20DDF0, 8 bytes long.
 Data: <  t:    > 00 00 74 3A 1B 02 00 00 
{3834556} normal block at 0x0000021B3C10E730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021B3A20DEE0, 8 bytes long.
 Data: <&#208;&#214; :    > D0 D6 1F 3A 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021B3A200D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B3A201F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021B3A215580, 16 bytes long.
 Data: <8f!:            > 38 66 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B3A215BC0, 16 bytes long.
 Data: < f!:            > 10 66 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021B3A211120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021B3A216020, 16 bytes long.
 Data: <&#232;e!:            > E8 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B3A215940, 16 bytes long.
 Data: <&#192;e!:            > C0 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B3A215B70, 16 bytes long.
 Data: < e!:            > 98 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B3A2153F0, 16 bytes long.
 Data: <pe!:            > 70 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B3A214CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021B3A2155D0, 16 bytes long.
 Data: <   :            > 18 07 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B3A2112A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021B3A215CB0, 16 bytes long.
 Data: <&#240;  :            > F0 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B3A216200, 16 bytes long.
 Data: <&#200;  :            > C8 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B3A215850, 16 bytes long.
 Data: <&#160;  :            > A0 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B3A215800, 16 bytes long.
 Data: <x  :            > 78 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B3A215B20, 16 bytes long.
 Data: <P  :            > 50 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B3A215DF0, 16 bytes long.
 Data: <(  :            > 28 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B3A211660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021B3A2157B0, 16 bytes long.
 Data: <   :            > 00 06 20 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B3A200600, 320 bytes long.
 Data: <&#176;W!:    ` !:    > B0 57 21 3A 1B 02 00 00 60 16 21 3A 1B 02 00 00 
{274} normal block at 0x0000021B3A215A80, 16 bytes long.
 Data: <Pe!:            > 50 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B3A215FD0, 16 bytes long.
 Data: <(e!:            > 28 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B3A211300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021B3A215A30, 16 bytes long.
 Data: < e!:            > 00 65 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B3A210B20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021B3A215F30, 16 bytes long.
 Data: <Hd!:            > 48 64 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B3A215E90, 16 bytes long.
 Data: < d!:            > 20 64 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B3A216110, 16 bytes long.
 Data: <&#248;c!:            > F8 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B3A215E40, 16 bytes long.
 Data: <&#208;c!:            > D0 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B3A2154E0, 16 bytes long.
 Data: <&#168;c!:            > A8 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B3A215710, 16 bytes long.
 Data: < c!:            > 80 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B3A2159E0, 16 bytes long.
 Data: <@N!:            > 40 4E 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B3A214E40, 40 bytes long.
 Data: <&#224;Y!:     &#135; <    > E0 59 21 3A 1B 02 00 00 00 87 0F 3C 1B 02 00 00 
{260} normal block at 0x0000021B3A215760, 16 bytes long.
 Data: <`c!:            > 60 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B3A2162A0, 16 bytes long.
 Data: <8c!:            > 38 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021B3A210C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021B3A215440, 16 bytes long.
 Data: < c!:            > 10 63 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021B3A216310, 992 bytes long.
 Data: <@T!:    @ !:    > 40 54 21 3A 1B 02 00 00 40 0C 21 3A 1B 02 00 00 
{92} normal block at 0x0000021B3A210F40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021B3A20D3A0, 16 bytes long.
 Data: < L!:            > 80 4C 21 3A 1B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021B3A214C80, 40 bytes long.
 Data: <&#160;&#211; :    @ !:    > A0 D3 20 3A 1B 02 00 00 40 0F 21 3A 1B 02 00 00 
{69} normal block at 0x0000021B3A20D490, 16 bytes long.
 Data: < &#234;&#193;@&#246;           > 80 EA C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B3A20D5D0, 16 bytes long.
 Data: <@&#233;&#193;@&#246;           > 40 E9 C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021B3A20D990, 16 bytes long.
 Data: <&#248;W&#190;@&#246;           > F8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021B3A20D940, 16 bytes long.
 Data: <&#216;W&#190;@&#246;           > D8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021B3A20D4E0, 16 bytes long.
 Data: <P &#190;@&#246;           > 50 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021B3A20DB20, 16 bytes long.
 Data: <0 &#190;@&#246;           > 30 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021B3A20D850, 16 bytes long.
 Data: <&#224; &#190;@&#246;           > E0 02 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021B3A20D8F0, 16 bytes long.
 Data: <  &#190;@&#246;           > 10 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021B3A20D9E0, 16 bytes long.
 Data: <p &#190;@&#246;           > 70 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021B3A20D2B0, 16 bytes long.
 Data: < &#192;&#188;@&#246;           > 18 C0 BC 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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