Task 38645024

Name shp2_A20_A15_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND1560_1
Workunit 31589352
Created 11 May 2026, 18:17:59 UTC
Sent 11 May 2026, 18:18:04 UTC
Report deadline 16 May 2026, 18:18:04 UTC
Received 14 May 2026, 8:27:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 21 hours 7 min 49 sec
CPU time 21 hours 7 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 839.61 MB
Peak swap size 13.19 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:36:04 (4700): wrapper (7.9.26016): starting
13:36:04 (4700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
13:36:08 (4700): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:08 (4700): 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\3\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\3\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
10:25:54 (4700): C:/Windows/system32/cmd.exe exited; CPU time 76069.296875
10:25:54 (4700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 851143581 bytes.
Dumping objects ->
{3835249} normal block at 0x0000025222180ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000025222181090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000025222181560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000025222180920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000025222180A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x0000025222274890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000025222301090, 120 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) : {3835160} normal block at 0x0000025220567510, 8 bytes long.
 Data: <  O R   > 00 00 4F 20 52 02 00 00 
{3834551} normal block at 0x0000025222301150, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000025220567100, 8 bytes long.
 Data: < &#166;U R   > 10 A6 55 20 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025220570B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025220555C40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000025220572340, 16 bytes long.
 Data: <&#184;1W R           > B8 31 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025220571CB0, 16 bytes long.
 Data: < 1W R           > 90 31 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002522056D4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000025220571AD0, 16 bytes long.
 Data: <h1W R           > 68 31 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025220572700, 16 bytes long.
 Data: <@1W R           > 40 31 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000252205726B0, 16 bytes long.
 Data: < 1W R           > 18 31 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000252205727A0, 16 bytes long.
 Data: <&#240;0W R           > F0 30 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002522056BB50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000252205720C0, 16 bytes long.
 Data: <&#216;[U R           > D8 5B 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002522056D8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000252205721B0, 16 bytes long.
 Data: <&#176;[U R           > B0 5B 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000252205722F0, 16 bytes long.
 Data: < [U R           > 88 5B 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025220571C60, 16 bytes long.
 Data: <`[U R           > 60 5B 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025220572570, 16 bytes long.
 Data: <8[U R           > 38 5B 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025220572070, 16 bytes long.
 Data: < [U R           > 10 5B 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025220572660, 16 bytes long.
 Data: <&#232;ZU R           > E8 5A 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002522056D9B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000025220571DF0, 16 bytes long.
 Data: <&#192;ZU R           > C0 5A 55 20 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025220555AC0, 320 bytes long.
 Data: <&#240; W R   &#176;&#217;V R   > F0 1D 57 20 52 02 00 00 B0 D9 56 20 52 02 00 00 
{270} normal block at 0x0000025220572110, 16 bytes long.
 Data: <&#208;0W R           > D0 30 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000252205724D0, 16 bytes long.
 Data: <&#168;0W R           > A8 30 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002522056D890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000025220572480, 16 bytes long.
 Data: < 0W R           > 80 30 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002522056D530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000025220571BC0, 16 bytes long.
 Data: <&#200;/W R           > C8 2F 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025220572430, 16 bytes long.
 Data: <&#160;/W R           > A0 2F 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000252205723E0, 16 bytes long.
 Data: <x/W R           > 78 2F 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025220571B70, 16 bytes long.
 Data: <P/W R           > 50 2F 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025220572890, 16 bytes long.
 Data: <(/W R           > 28 2F 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025220571C10, 16 bytes long.
 Data: < /W R           > 00 2F 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025220572390, 16 bytes long.
 Data: <&#224;&#193;V R           > E0 C1 56 20 52 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002522056C1E0, 40 bytes long.
 Data: < #W R    H'"R   > 90 23 57 20 52 02 00 00 90 48 27 22 52 02 00 00 
{256} normal block at 0x0000025220571FD0, 16 bytes long.
 Data: <&#224;.W R           > E0 2E 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000252205725C0, 16 bytes long.
 Data: <&#184;.W R           > B8 2E 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002522056D7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000025220571F80, 16 bytes long.
 Data: < .W R           > 90 2E 57 20 52 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025220572E90, 992 bytes long.
 Data: <  W R   &#208;&#215;V R   > 80 1F 57 20 52 02 00 00 D0 D7 56 20 52 02 00 00 
{88} normal block at 0x000002522056D710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000025220567970, 16 bytes long.
 Data: <`&#190;V R           > 60 BE 56 20 52 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002522056BE60, 40 bytes long.
 Data: <pyV R    &#215;V R   > 70 79 56 20 52 02 00 00 10 D7 56 20 52 02 00 00 
{65} normal block at 0x00000252205675B0, 16 bytes long.
 Data: < &#234;&#202;&#145;&#247;           > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025220567B00, 16 bytes long.
 Data: <@&#233;&#202;&#145;&#247;           > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025220567AB0, 16 bytes long.
 Data: <&#248;W&#199;&#145;&#247;           > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025220567A10, 16 bytes long.
 Data: <&#216;W&#199;&#145;&#247;           > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025220566E30, 16 bytes long.
 Data: <P &#199;&#145;&#247;           > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000252205672E0, 16 bytes long.
 Data: <0 &#199;&#145;&#247;           > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000252205678D0, 16 bytes long.
 Data: <&#224; &#199;&#145;&#247;           > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000252205679C0, 16 bytes long.
 Data: <  &#199;&#145;&#247;           > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025220567330, 16 bytes long.
 Data: <p &#199;&#145;&#247;           > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025220567650, 16 bytes long.
 Data: < &#192;&#197;&#145;&#247;           > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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