Task 38614847

Name p38_2_A07_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0603_0
Workunit 31567204
Created 17 Apr 2026, 13:44:59 UTC
Sent 17 Apr 2026, 13:52:30 UTC
Report deadline 22 Apr 2026, 13:52:30 UTC
Received 18 Apr 2026, 4:26:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 7 hours 4 min 41 sec
CPU time 7 hours 4 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.55 MB
Peak swap size 3.86 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:24:50 (11176): wrapper (7.9.26016): starting
22:24:50 (11176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
22:24:51 (11176): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:24:51 (11176): 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
05:26:32 (11176): C:/Windows/system32/cmd.exe exited; CPU time 25481.531250
05:26:32 (11176): 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: 315184507 bytes.
Dumping objects ->
{3835446} normal block at 0x0000021B1FEC6590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x0000021B1FEC6520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000021B1FEC64B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x0000021B1FEC62F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x0000021B1FEC6670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x0000021B21B13E70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x0000021B21B2E000, 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) : {3835357} normal block at 0x0000021B1FEBDA50, 8 bytes long.
 Data: <  (     > 00 00 28 20 1B 02 00 00 
{3834642} normal block at 0x0000021B21B2E370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000021B1FEBDBE0, 8 bytes long.
 Data: <P &#163;!    > 50 08 A3 21 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021B1FEB0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B1FEB1760, 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 0x0000021B1FEC4BF0, 16 bytes long.
 Data: <X`&#236;             > 58 60 EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021B1FEC51E0, 16 bytes long.
 Data: <0`&#236;             > 30 60 EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B1FEC0D50, 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 0x0000021B1FEC5280, 16 bytes long.
 Data: < `&#236;             > 08 60 EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B1FEC5820, 16 bytes long.
 Data: <&#224;_&#236;             > E0 5F EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B1FEC4EC0, 16 bytes long.
 Data: <&#184;_&#236;             > B8 5F EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B1FEC4BA0, 16 bytes long.
 Data: < _&#236;             > 90 5F EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B1FEC61A0, 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 0x0000021B1FEC5640, 16 bytes long.
 Data: <  &#235;             > 18 06 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B1FEC0FF0, 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 0x0000021B1FEC5460, 16 bytes long.
 Data: <&#240; &#235;             > F0 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B1FEC5000, 16 bytes long.
 Data: <&#200; &#235;             > C8 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B1FEC53C0, 16 bytes long.
 Data: <&#160; &#235;             > A0 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B1FEC4B50, 16 bytes long.
 Data: <x &#235;             > 78 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B1FEC55F0, 16 bytes long.
 Data: <P &#235;             > 50 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B1FEC55A0, 16 bytes long.
 Data: <( &#235;             > 28 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B1FEC09F0, 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 0x0000021B1FEC49C0, 16 bytes long.
 Data: <  &#235;             > 00 05 EB 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B1FEB0500, 320 bytes long.
 Data: <&#192;I&#236;     &#240;	&#236;     > C0 49 EC 1F 1B 02 00 00 F0 09 EC 1F 1B 02 00 00 
{272} normal block at 0x0000021B1FEC4A10, 16 bytes long.
 Data: <p_&#236;             > 70 5F EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B1FEC4AB0, 16 bytes long.
 Data: <H_&#236;             > 48 5F EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B1FEC1290, 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 0x0000021B1FEC4B00, 16 bytes long.
 Data: < _&#236;             > 20 5F EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B1FEC0F90, 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 0x0000021B1FEC5370, 16 bytes long.
 Data: <h^&#236;             > 68 5E EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B1FEC5500, 16 bytes long.
 Data: <@^&#236;             > 40 5E EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B1FEC4A60, 16 bytes long.
 Data: < ^&#236;             > 18 5E EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B1FEC4CE0, 16 bytes long.
 Data: <&#240;]&#236;             > F0 5D EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021B1FEC5190, 16 bytes long.
 Data: <&#200;]&#236;             > C8 5D EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B1FEC5320, 16 bytes long.
 Data: <&#160;]&#236;             > A0 5D EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021B1FEC4970, 16 bytes long.
 Data: < &#231;&#234;             > 80 E7 EA 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B1FEAE780, 40 bytes long.
 Data: <pI&#236;     p>&#177;!    > 70 49 EC 1F 1B 02 00 00 70 3E B1 21 1B 02 00 00 
{258} normal block at 0x0000021B1FEC54B0, 16 bytes long.
 Data: < ]&#236;             > 80 5D EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021B1FEC52D0, 16 bytes long.
 Data: <X]&#236;             > 58 5D EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021B1FEC0F30, 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 0x0000021B1FEC4C40, 16 bytes long.
 Data: <0]&#236;             > 30 5D EC 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021B1FEC5D30, 992 bytes long.
 Data: <@L&#236;     0 &#236;     > 40 4C EC 1F 1B 02 00 00 30 0F EC 1F 1B 02 00 00 
{90} normal block at 0x0000021B1FEC0750, 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 0x0000021B1FEBD960, 16 bytes long.
 Data: <&#192;&#196;&#234;             > C0 C4 EA 1F 1B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021B1FEAC4C0, 40 bytes long.
 Data: <`&#217;&#235;     P &#236;     > 60 D9 EB 1F 1B 02 00 00 50 07 EC 1F 1B 02 00 00 
{67} normal block at 0x0000021B1FEBD7D0, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021B1FEBD3C0, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021B1FEBD320, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021B1FEBD370, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021B1FEBCF10, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021B1FEBDD20, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021B1FEBDC80, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021B1FEBD140, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021B1FEBD730, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021B1FEBD2D0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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