Task 38624599

Name p38_2_A27_A26_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND9801_0
Workunit 31574950
Created 23 Apr 2026, 6:59:55 UTC
Sent 23 Apr 2026, 6:59:58 UTC
Report deadline 28 Apr 2026, 6:59:58 UTC
Received 24 Apr 2026, 0:24:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 6 hours 2 min 58 sec
CPU time 6 hours 2 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.37 MB
Peak swap size 8.45 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:22:02 (72492): wrapper (7.9.26016): starting
20:22:02 (72492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
20:22:04 (72492): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:22:04 (72492): 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\2\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\2\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
02:24:02 (72492): C:/Windows/system32/cmd.exe exited; CPU time 21742.859375
02:24:02 (72492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 396673185 bytes.
Dumping objects ->
{3835342} normal block at 0x000001772A0B8FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001772A0B8E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001772A0B8780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001772A0B85C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000177284348C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001772A0CAF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001772A0DD200, 100 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) : {3835253} normal block at 0x000001772842D350, 8 bytes long.
 Data: <  &#154;(w   > 00 00 9A 28 77 01 00 00 
{3834590} normal block at 0x000001772A0DDFC0, 100 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 0x000001772842D1C0, 8 bytes long.
 Data: <P&#215;A(w   > 50 D7 41 28 77 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017728420B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017728421960, 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 0x0000017728436290, 16 bytes long.
 Data: <&#184;gC(w           > B8 67 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017728436240, 16 bytes long.
 Data: < gC(w           > 90 67 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017728431540, 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 0x0000017728435660, 16 bytes long.
 Data: <hgC(w           > 68 67 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017728435570, 16 bytes long.
 Data: <@gC(w           > 40 67 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000177284357F0, 16 bytes long.
 Data: < gC(w           > 18 67 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017728436420, 16 bytes long.
 Data: <&#240;fC(w           > F0 66 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017728434FC0, 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 0x0000017728435980, 16 bytes long.
 Data: <  B(w           > 88 07 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017728431000, 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 0x0000017728435ED0, 16 bytes long.
 Data: <` B(w           > 60 07 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000177284355C0, 16 bytes long.
 Data: <8 B(w           > 38 07 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017728435520, 16 bytes long.
 Data: <  B(w           > 10 07 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017728435610, 16 bytes long.
 Data: <&#232; B(w           > E8 06 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017728435E80, 16 bytes long.
 Data: <&#192; B(w           > C0 06 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000177284361F0, 16 bytes long.
 Data: <  B(w           > 98 06 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017728430D60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x0000017728435D40, 16 bytes long.
 Data: <p B(w           > 70 06 42 28 77 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017728420670, 320 bytes long.
 Data: <@]C(w   ` C(w   > 40 5D 43 28 77 01 00 00 60 0D 43 28 77 01 00 00 
{272} normal block at 0x0000017728435D90, 16 bytes long.
 Data: <&#208;fC(w           > D0 66 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000177284357A0, 16 bytes long.
 Data: <&#168;fC(w           > A8 66 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017728430A00, 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 0x0000017728435930, 16 bytes long.
 Data: < fC(w           > 80 66 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017728430BE0, 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 0x00000177284358E0, 16 bytes long.
 Data: <&#200;eC(w           > C8 65 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000177284363D0, 16 bytes long.
 Data: <&#160;eC(w           > A0 65 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017728435CA0, 16 bytes long.
 Data: <xeC(w           > 78 65 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017728435C50, 16 bytes long.
 Data: <PeC(w           > 50 65 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017728435890, 16 bytes long.
 Data: <(eC(w           > 28 65 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017728435750, 16 bytes long.
 Data: < eC(w           > 00 65 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017728436150, 16 bytes long.
 Data: <&#240;JC(w           > F0 4A 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017728434AF0, 40 bytes long.
 Data: <PaC(w    &#175; *w   > 50 61 43 28 77 01 00 00 00 AF 0C 2A 77 01 00 00 
{258} normal block at 0x00000177284361A0, 16 bytes long.
 Data: <&#224;dC(w           > E0 64 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017728436100, 16 bytes long.
 Data: <&#184;dC(w           > B8 64 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017728431420, 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 0x0000017728435C00, 16 bytes long.
 Data: < dC(w           > 90 64 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017728436490, 992 bytes long.
 Data: < \C(w     C(w   > 00 5C 43 28 77 01 00 00 20 14 43 28 77 01 00 00 
{90} normal block at 0x0000017728430DC0, 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 0x000001772842D260, 16 bytes long.
 Data: < JC(w           > 10 4A 43 28 77 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017728434A10, 40 bytes long.
 Data: <`&#210;B(w   &#192; C(w   > 60 D2 42 28 77 01 00 00 C0 0D 43 28 77 01 00 00 
{67} normal block at 0x000001772842D8F0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001772842D7B0, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001772842D670, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001772842D530, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001772842DD00, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001772842DAD0, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001772842DC10, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001772842D170, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001772842D850, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001772842DE40, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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