Task 38621673

Name p38_2_A27_A18_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND2301_0
Workunit 31572536
Created 20 Apr 2026, 10:49:40 UTC
Sent 20 Apr 2026, 10:50:11 UTC
Report deadline 25 Apr 2026, 10:50:11 UTC
Received 20 Apr 2026, 19:09:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 533156
Run time 8 hours 15 min 26 sec
CPU time 5 hours 11 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,033.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.04 MB
Peak swap size 8.23 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:51:51 (63664): wrapper (7.9.26016): starting
11:51:51 (63664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
11:51:53 (63664): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:51:53 (63664): 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\9\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\9\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
20:07:22 (63664): C:/Windows/system32/cmd.exe exited; CPU time 18698.078125
20:07:22 (63664): 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: 713384293 bytes.
Dumping objects ->
{3835268} normal block at 0x000001BD4653B120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001BD4653AC50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001BD4653B0B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000001BD4653B890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001BD4653B6D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000001BD49C05CB0, 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) : {3835180} normal block at 0x000001BD46533920, 8 bytes long.
 Data: <   H&#189;   > 00 00 0E 48 BD 01 00 00 
{3833965} normal block at 0x000001BD46533790, 8 bytes long.
 Data: <p&#196;QF&#189;   > 70 C4 51 46 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BD4651FC50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BD465372B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001BD46538140, 16 bytes long.
 Data: <hySF&#189;           > 68 79 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BD46538960, 16 bytes long.
 Data: <@ySF&#189;           > 40 79 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BD46531E80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001BD46537F10, 16 bytes long.
 Data: < ySF&#189;           > 18 79 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BD46538A00, 16 bytes long.
 Data: <&#240;xSF&#189;           > F0 78 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD46537E70, 16 bytes long.
 Data: <&#200;xSF&#189;           > C8 78 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD465385A0, 16 bytes long.
 Data: <&#160;xSF&#189;           > A0 78 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD4652FF00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001BD465380F0, 16 bytes long.
 Data: <HrSF&#189;           > 48 72 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD465322A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001BD465387D0, 16 bytes long.
 Data: < rSF&#189;           > 20 72 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD465385F0, 16 bytes long.
 Data: <&#248;qSF&#189;           > F8 71 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD46537BA0, 16 bytes long.
 Data: <&#208;qSF&#189;           > D0 71 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD46538780, 16 bytes long.
 Data: <&#168;qSF&#189;           > A8 71 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BD465382D0, 16 bytes long.
 Data: < qSF&#189;           > 80 71 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD465388C0, 16 bytes long.
 Data: <XqSF&#189;           > 58 71 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD465325A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001BD465383C0, 16 bytes long.
 Data: <0qSF&#189;           > 30 71 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD46537130, 320 bytes long.
 Data: <&#192;&#131;SF&#189;   &#160;%SF&#189;   > C0 83 53 46 BD 01 00 00 A0 25 53 46 BD 01 00 00 
{278} normal block at 0x000001BD46538190, 16 bytes long.
 Data: < xSF&#189;           > 80 78 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD46538550, 16 bytes long.
 Data: <XxSF&#189;           > 58 78 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD465326C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001BD46538500, 16 bytes long.
 Data: <0xSF&#189;           > 30 78 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD465320C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001BD46537CE0, 16 bytes long.
 Data: <xwSF&#189;           > 78 77 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BD46537D30, 16 bytes long.
 Data: <PwSF&#189;           > 50 77 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD46537D80, 16 bytes long.
 Data: <(wSF&#189;           > 28 77 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BD465384B0, 16 bytes long.
 Data: < wSF&#189;           > 00 77 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD46533AB0, 16 bytes long.
 Data: <&#216;vSF&#189;           > D8 76 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD46533470, 16 bytes long.
 Data: <&#176;vSF&#189;           > B0 76 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD46533150, 16 bytes long.
 Data: <P SF&#189;           > 50 00 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD46530050, 40 bytes long.
 Data: <P1SF&#189;   &#176;\&#192;I&#189;   > 50 31 53 46 BD 01 00 00 B0 5C C0 49 BD 01 00 00 
{264} normal block at 0x000001BD46533010, 16 bytes long.
 Data: < vSF&#189;           > 90 76 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD46533420, 16 bytes long.
 Data: <hvSF&#189;           > 68 76 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BD46532540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001BD465332E0, 16 bytes long.
 Data: <@vSF&#189;           > 40 76 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BD46537640, 992 bytes long.
 Data: <&#224;2SF&#189;   @%SF&#189;   > E0 32 53 46 BD 01 00 00 40 25 53 46 BD 01 00 00 
{96} normal block at 0x000001BD46532660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001BD465333D0, 16 bytes long.
 Data: <  SF&#189;           > 90 05 53 46 BD 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001BD46530590, 40 bytes long.
 Data: <&#208;3SF&#189;   `&SF&#189;   > D0 33 53 46 BD 01 00 00 60 26 53 46 BD 01 00 00 
{73} normal block at 0x000001BD465334C0, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BD46532C50, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BD46533A10, 16 bytes long.
 Data: <&#248;W C&#246;           > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BD465331A0, 16 bytes long.
 Data: <&#216;W C&#246;           > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BD46533240, 16 bytes long.
 Data: <P  C&#246;           > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BD46533B00, 16 bytes long.
 Data: <0  C&#246;           > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BD46533970, 16 bytes long.
 Data: <&#224;  C&#246;           > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BD46532E80, 16 bytes long.
 Data: <   C&#246;           > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BD465337E0, 16 bytes long.
 Data: <p  C&#246;           > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BD46532DE0, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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