Task 38617611

Name p38_2_A04_A03_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND3531_1
Workunit 31569146
Created 18 Apr 2026, 5:53:11 UTC
Sent 18 Apr 2026, 5:53:25 UTC
Report deadline 23 Apr 2026, 5:53:25 UTC
Received 18 Apr 2026, 22:14:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 7 hours 12 min 9 sec
CPU time 6 hours 43 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.27 MB
Peak swap size 12.90 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:56:25 (14296): wrapper (7.9.26016): starting
09:56:25 (14296): 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
09:56:27 (14296): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:56:27 (14296): 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
17:12:36 (14296): C:/Windows/system32/cmd.exe exited; CPU time 24199.625000
17:12:36 (14296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 346605848 bytes.
Dumping objects ->
{3835257} normal block at 0x000001DB3E9D0A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001DB3E9D12C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001DB3E9D1330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001DB3E9D0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001DB3E9D0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001DB3EA7BD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001DB3EA7CA50, 85 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) : {3835168} normal block at 0x000001DB3CE06930, 8 bytes long.
 Data: <  v>&#219;   > 00 00 76 3E DB 01 00 00 
{3834550} normal block at 0x000001DB3EA7C7D0, 85 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 0x000001DB3CE06480, 8 bytes long.
 Data: <@&#166;&#223;<&#219;   > 40 A6 DF 3C DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DB3CE10010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB3CDF5C70, 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 0x000001DB3CE11280, 16 bytes long.
 Data: <X6&#225;<&#219;           > 58 36 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB3CE110F0, 16 bytes long.
 Data: <06&#225;<&#219;           > 30 36 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB3CE0C650, 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 0x000001DB3CE11500, 16 bytes long.
 Data: < 6&#225;<&#219;           > 08 36 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB3CE11410, 16 bytes long.
 Data: <&#224;5&#225;<&#219;           > E0 35 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB3CE11AF0, 16 bytes long.
 Data: <&#184;5&#225;<&#219;           > B8 35 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB3CE11C80, 16 bytes long.
 Data: < 5&#225;<&#219;           > 90 35 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB3CE0B680, 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 0x000001DB3CE11050, 16 bytes long.
 Data: < \&#223;<&#219;           > 08 5C DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB3CE0D1F0, 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 0x000001DB3CE11AA0, 16 bytes long.
 Data: <&#224;[&#223;<&#219;           > E0 5B DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB3CE11B40, 16 bytes long.
 Data: <&#184;[&#223;<&#219;           > B8 5B DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB3CE11A50, 16 bytes long.
 Data: < [&#223;<&#219;           > 90 5B DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB3CE119B0, 16 bytes long.
 Data: <h[&#223;<&#219;           > 68 5B DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB3CE11960, 16 bytes long.
 Data: <@[&#223;<&#219;           > 40 5B DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB3CE117D0, 16 bytes long.
 Data: < [&#223;<&#219;           > 18 5B DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB3CE0CE30, 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 0x000001DB3CE11780, 16 bytes long.
 Data: <&#240;Z&#223;<&#219;           > F0 5A DF 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB3CDF5AF0, 320 bytes long.
 Data: <  &#225;<&#219;   0&#206;&#224;<&#219;   > 80 17 E1 3C DB 01 00 00 30 CE E0 3C DB 01 00 00 
{270} normal block at 0x000001DB3CE11730, 16 bytes long.
 Data: <p5&#225;<&#219;           > 70 35 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB3CE11000, 16 bytes long.
 Data: <H5&#225;<&#219;           > 48 35 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB3CE0C9B0, 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 0x000001DB3CE11D70, 16 bytes long.
 Data: < 5&#225;<&#219;           > 20 35 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB3CE0C530, 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 0x000001DB3CE11140, 16 bytes long.
 Data: <h4&#225;<&#219;           > 68 34 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB3CE11640, 16 bytes long.
 Data: <@4&#225;<&#219;           > 40 34 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB3CE11E10, 16 bytes long.
 Data: < 4&#225;<&#219;           > 18 34 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB3CE118C0, 16 bytes long.
 Data: <&#240;3&#225;<&#219;           > F0 33 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB3CE11690, 16 bytes long.
 Data: <&#200;3&#225;<&#219;           > C8 33 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB3CE115F0, 16 bytes long.
 Data: <&#160;3&#225;<&#219;           > A0 33 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB3CE11A00, 16 bytes long.
 Data: <&#208;&#183;&#224;<&#219;           > D0 B7 E0 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB3CE0B7D0, 40 bytes long.
 Data: <  &#225;<&#219;   @&#189;&#167;>&#219;   > 00 1A E1 3C DB 01 00 00 40 BD A7 3E DB 01 00 00 
{256} normal block at 0x000001DB3CE11370, 16 bytes long.
 Data: < 3&#225;<&#219;           > 80 33 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DB3CE11DC0, 16 bytes long.
 Data: <X3&#225;<&#219;           > 58 33 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DB3CE0D0D0, 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 0x000001DB3CE11BE0, 16 bytes long.
 Data: <03&#225;<&#219;           > 30 33 E1 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DB3CE13330, 992 bytes long.
 Data: <&#224; &#225;<&#219;   &#208;&#208;&#224;<&#219;   > E0 1B E1 3C DB 01 00 00 D0 D0 E0 3C DB 01 00 00 
{88} normal block at 0x000001DB3CE0D010, 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 0x000001DB3CE06ED0, 16 bytes long.
 Data: <&#160;&#181;&#224;<&#219;           > A0 B5 E0 3C DB 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001DB3CE0B5A0, 40 bytes long.
 Data: <&#208;n&#224;<&#219;    &#208;&#224;<&#219;   > D0 6E E0 3C DB 01 00 00 10 D0 E0 3C DB 01 00 00 
{65} normal block at 0x000001DB3CE069D0, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB3CE06E30, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB3CE06DE0, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB3CE068E0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB3CE071A0, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB3CE07150, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DB3CE06520, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DB3CE06FC0, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DB3CE07100, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DB3CE070B0, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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