Task 38612058

Name tnks2_A02_A26_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND1868_0
Workunit 31564708
Created 16 Apr 2026, 2:41:19 UTC
Sent 16 Apr 2026, 2:41:29 UTC
Report deadline 21 Apr 2026, 2:41:29 UTC
Received 16 Apr 2026, 14:08:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 5 min 24 sec
CPU time 4 hours 33 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.70 MB
Peak swap size 12.73 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:48:30 (16996): wrapper (7.9.26016): starting
03:48:30 (16996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
03:48:31 (16996): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:48:31 (16996): 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\1\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\1\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
08:53:14 (16996): C:/Windows/system32/cmd.exe exited; CPU time 16393.656250
08:53:14 (16996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 219518441 bytes.
Dumping objects ->
{3835564} normal block at 0x0000027FE7F71E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000027FE7F71D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000027FE7F71A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000027FE7F717E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000027FE7F71A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000027FE8066EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000027FE633B570, 235 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) : {3835475} normal block at 0x0000027FE634CDF0, 8 bytes long.
 Data: <  &#221;&#231;    > 00 00 DD E7 7F 02 00 00 
{3834699} normal block at 0x0000027FE633B820, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000027FE634CF80, 8 bytes long.
 Data: <P&#212;3&#230;    > 50 D4 33 E6 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000027FE6340D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027FE63423E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000027FE63546F0, 16 bytes long.
 Data: < \5&#230;            > 98 5C 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027FE6354BA0, 16 bytes long.
 Data: <p\5&#230;            > 70 5C 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027FE6350E70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000027FE6354B50, 16 bytes long.
 Data: <H\5&#230;            > 48 5C 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027FE6354E70, 16 bytes long.
 Data: < \5&#230;            > 20 5C 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027FE6354F10, 16 bytes long.
 Data: <&#248;[5&#230;            > F8 5B 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027FE6354AB0, 16 bytes long.
 Data: <&#208;[5&#230;            > D0 5B 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027FE633C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000027FE6354BF0, 16 bytes long.
 Data: <X 5&#230;            > 58 01 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027FE6350D50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000027FE6354920, 16 bytes long.
 Data: <0 5&#230;            > 30 01 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027FE63547E0, 16 bytes long.
 Data: <  5&#230;            > 08 01 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027FE6354830, 16 bytes long.
 Data: <&#224; 5&#230;            > E0 00 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027FE6354A60, 16 bytes long.
 Data: <&#184; 5&#230;            > B8 00 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027FE6354A10, 16 bytes long.
 Data: <  5&#230;            > 90 00 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027FE6354C90, 16 bytes long.
 Data: <h 5&#230;            > 68 00 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027FE6350270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000027FE63546A0, 16 bytes long.
 Data: <@ 5&#230;            > 40 00 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027FE6350040, 320 bytes long.
 Data: <&#160;F5&#230;    p 5&#230;    > A0 46 35 E6 7F 02 00 00 70 02 35 E6 7F 02 00 00 
{271} normal block at 0x0000027FE63548D0, 16 bytes long.
 Data: <&#176;[5&#230;            > B0 5B 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027FE6355140, 16 bytes long.
 Data: < [5&#230;            > 88 5B 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027FE6351110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000027FE6354EC0, 16 bytes long.
 Data: <`[5&#230;            > 60 5B 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027FE63505D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000027FE6355000, 16 bytes long.
 Data: <&#168;Z5&#230;            > A8 5A 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027FE6354C40, 16 bytes long.
 Data: < Z5&#230;            > 80 5A 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027FE63550F0, 16 bytes long.
 Data: <XZ5&#230;            > 58 5A 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027FE63551E0, 16 bytes long.
 Data: <0Z5&#230;            > 30 5A 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027FE6354880, 16 bytes long.
 Data: < Z5&#230;            > 08 5A 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027FE6355190, 16 bytes long.
 Data: <&#224;Y5&#230;            > E0 59 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027FE63549C0, 16 bytes long.
 Data: <p&#224;3&#230;            > 70 E0 33 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027FE633E070, 40 bytes long.
 Data: <&#192;I5&#230;    &#192;n &#232;    > C0 49 35 E6 7F 02 00 00 C0 6E 06 E8 7F 02 00 00 
{257} normal block at 0x0000027FE6355320, 16 bytes long.
 Data: <&#192;Y5&#230;            > C0 59 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027FE6354600, 16 bytes long.
 Data: < Y5&#230;            > 98 59 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027FE6350990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000027FE6355230, 16 bytes long.
 Data: <pY5&#230;            > 70 59 35 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027FE6355970, 992 bytes long.
 Data: <0R5&#230;     	5&#230;    > 30 52 35 E6 7F 02 00 00 90 09 35 E6 7F 02 00 00 
{89} normal block at 0x0000027FE6351050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000027FE634D660, 16 bytes long.
 Data: <&#208;&#173;3&#230;            > D0 AD 33 E6 7F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000027FE633ADD0, 40 bytes long.
 Data: <`&#214;4&#230;    P 5&#230;    > 60 D6 34 E6 7F 02 00 00 50 10 35 E6 7F 02 00 00 
{66} normal block at 0x0000027FE634DB60, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027FE634CEE0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027FE634D8E0, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027FE634CE40, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027FE634CF30, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027FE634D5C0, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027FE634D750, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027FE634D9D0, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027FE634DB10, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027FE634D980, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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