Task 38621524

Name p38_2_A04_A03_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND3531_0
Workunit 31572393
Created 20 Apr 2026, 9:58:39 UTC
Sent 20 Apr 2026, 9:58:47 UTC
Report deadline 25 Apr 2026, 9:58:47 UTC
Received 20 Apr 2026, 18:50:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 37 min 47 sec
CPU time 4 hours 40 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.97 MB
Peak swap size 6.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:09:27 (8216): wrapper (7.9.26016): starting
15:09:27 (8216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
15:09:32 (8216): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:09:32 (8216): 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\24\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\24\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
20:46:30 (8216): C:/Windows/system32/cmd.exe exited; CPU time 16831.562500
20:46:30 (8216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 259935479 bytes.
Dumping objects ->
{3835326} normal block at 0x0000022A78574ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000022A78574C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000022A78574760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x0000022A78574DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000022A78574680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x0000022A7A0CB0B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000022A78549750, 200 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) : {3835237} normal block at 0x0000022A78550540, 8 bytes long.
 Data: <  &#237;y*   > 00 00 ED 79 2A 02 00 00 
{3834587} normal block at 0x0000022A78549420, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000022A78550180, 8 bytes long.
 Data: < \ z*   > 00 5C 1B 7A 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000022A78550940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022A78535CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000022A78546A20, 16 bytes long.
 Data: <( Ux*           > 28 1E 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A78546980, 16 bytes long.
 Data: <  Ux*           > 00 1E 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A7854CD70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000022A785468E0, 16 bytes long.
 Data: <&#216; Ux*           > D8 1D 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A78545DA0, 16 bytes long.
 Data: <&#176; Ux*           > B0 1D 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A78546610, 16 bytes long.
 Data: <  Ux*           > 88 1D 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A78545D50, 16 bytes long.
 Data: <` Ux*           > 60 1D 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A7854AFC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000022A78546390, 16 bytes long.
 Data: <x\Sx*           > 78 5C 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A7854C1D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000022A78546570, 16 bytes long.
 Data: <P\Sx*           > 50 5C 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A78546340, 16 bytes long.
 Data: <(\Sx*           > 28 5C 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022A78545CB0, 16 bytes long.
 Data: < \Sx*           > 00 5C 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A78546250, 16 bytes long.
 Data: <&#216;[Sx*           > D8 5B 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A78550130, 16 bytes long.
 Data: <&#176;[Sx*           > B0 5B 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A7854FFA0, 16 bytes long.
 Data: < [Sx*           > 88 5B 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A7854C170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000022A7854FF00, 16 bytes long.
 Data: <`[Sx*           > 60 5B 53 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A78535B60, 320 bytes long.
 Data: <  Tx*   p&#193;Tx*   > 00 FF 54 78 2A 02 00 00 70 C1 54 78 2A 02 00 00 
{269} normal block at 0x0000022A7854FF50, 16 bytes long.
 Data: <@ Ux*           > 40 1D 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A785504F0, 16 bytes long.
 Data: <  Ux*           > 18 1D 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A7854CB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000022A78550450, 16 bytes long.
 Data: <&#240; Ux*           > F0 1C 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A7854C230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000022A785500E0, 16 bytes long.
 Data: <8 Ux*           > 38 1C 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A78550400, 16 bytes long.
 Data: <  Ux*           > 10 1C 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A78550360, 16 bytes long.
 Data: <&#232; Ux*           > E8 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A78550090, 16 bytes long.
 Data: <&#192; Ux*           > C0 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A785505E0, 16 bytes long.
 Data: <  Ux*           > 98 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022A78550310, 16 bytes long.
 Data: <p Ux*           > 70 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022A78550590, 16 bytes long.
 Data: <@&#172;Tx*           > 40 AC 54 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022A7854AC40, 40 bytes long.
 Data: <  Ux*   &#176;&#176; z*   > 90 05 55 78 2A 02 00 00 B0 B0 0C 7A 2A 02 00 00 
{255} normal block at 0x0000022A78550040, 16 bytes long.
 Data: <P Ux*           > 50 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022A785502C0, 16 bytes long.
 Data: <( Ux*           > 28 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022A7854CAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000022A785504A0, 16 bytes long.
 Data: <  Ux*           > 00 1B 55 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022A78551B00, 992 bytes long.
 Data: <&#160; Ux*   &#208;&#202;Tx*   > A0 04 55 78 2A 02 00 00 D0 CA 54 78 2A 02 00 00 
{87} normal block at 0x0000022A7854C0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000022A78546B60, 16 bytes long.
 Data: <&#176;&#172;Tx*           > B0 AC 54 78 2A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000022A7854ACB0, 40 bytes long.
 Data: <`kTx*   &#176;&#192;Tx*   > 60 6B 54 78 2A 02 00 00 B0 C0 54 78 2A 02 00 00 
{64} normal block at 0x0000022A78546200, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022A785467F0, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022A78545D00, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022A78545EE0, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022A785460C0, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022A785462F0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022A785469D0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022A78546160, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022A785467A0, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022A78545F80, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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