Task 38605106

Name tnks2_A07_A09_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND7546_0
Workunit 31559079
Created 13 Apr 2026, 11:59:33 UTC
Sent 13 Apr 2026, 11:59:39 UTC
Report deadline 18 Apr 2026, 11:59:39 UTC
Received 13 Apr 2026, 17:00:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 28 min 37 sec
CPU time 2 hours 7 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 564.11 MB
Peak swap size 12.79 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:31:02 (28440): wrapper (7.9.26016): starting
10:31:02 (28440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A09_0.pdb
QB_A07_A09_0.xml
QB_A07_A09.inpcrd
QB_A07_A09_input.yaml
QB_A07_A09.pdb
QB_A07_A09.prmtop
QB_A07_A09_sys.xml
run.bat
run.sh
10:31:03 (28440): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:03 (28440): 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\32\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\32\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
12:58:58 (28440): C:/Windows/system32/cmd.exe exited; CPU time 7639.375000
12:58:58 (28440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 185026429 bytes.
Dumping objects ->
{3835270} normal block at 0x00000288CCABC8F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000288CAE54D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000288CAE54CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x00000288CAE54C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000288CAE54B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x00000288CCB08CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000288CAEB9EB0, 140 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) : {3835181} normal block at 0x00000288CAE4DB60, 8 bytes long.
 Data: <  &#219;&#202;    > 00 00 DB CA 88 02 00 00 
{3834563} normal block at 0x00000288CAEBA940, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000288CAE4D020, 8 bytes long.
 Data: < G&#182;&#204;    > 80 47 B6 CC 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000288CAE41040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000288CAE41A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000288CAE56190, 16 bytes long.
 Data: <(e&#229;&#202;            > 28 65 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000288CAE556A0, 16 bytes long.
 Data: < e&#229;&#202;            > 00 65 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000288CAE50D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000288CAE55C90, 16 bytes long.
 Data: <&#216;d&#229;&#202;            > D8 64 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000288CAE55FB0, 16 bytes long.
 Data: <&#176;d&#229;&#202;            > B0 64 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000288CAE55A10, 16 bytes long.
 Data: < d&#229;&#202;            > 88 64 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000288CAE55970, 16 bytes long.
 Data: <`d&#229;&#202;            > 60 64 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000288CAE54630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000288CAE55F60, 16 bytes long.
 Data: <h &#228;&#202;            > 68 16 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000288CAE50B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000288CAE55650, 16 bytes long.
 Data: <@ &#228;&#202;            > 40 16 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000288CAE55EC0, 16 bytes long.
 Data: <  &#228;&#202;            > 18 16 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000288CAE55920, 16 bytes long.
 Data: <&#240; &#228;&#202;            > F0 15 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000288CAE56140, 16 bytes long.
 Data: <&#200; &#228;&#202;            > C8 15 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000288CAE55B00, 16 bytes long.
 Data: <&#160; &#228;&#202;            > A0 15 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000288CAE55830, 16 bytes long.
 Data: <x &#228;&#202;            > 78 15 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000288CAE51250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000288CAE55600, 16 bytes long.
 Data: <P &#228;&#202;            > 50 15 E4 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000288CAE41550, 320 bytes long.
 Data: < V&#229;&#202;    P &#229;&#202;    > 00 56 E5 CA 88 02 00 00 50 12 E5 CA 88 02 00 00 
{274} normal block at 0x00000288CAE55420, 16 bytes long.
 Data: <@d&#229;&#202;            > 40 64 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000288CAE55E70, 16 bytes long.
 Data: < d&#229;&#202;            > 18 64 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000288CAE51370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000288CAE558D0, 16 bytes long.
 Data: <&#240;c&#229;&#202;            > F0 63 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000288CAE514F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000288CAE560F0, 16 bytes long.
 Data: <8c&#229;&#202;            > 38 63 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000288CAE56000, 16 bytes long.
 Data: < c&#229;&#202;            > 10 63 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000288CAE554C0, 16 bytes long.
 Data: <&#232;b&#229;&#202;            > E8 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000288CAE55330, 16 bytes long.
 Data: <&#192;b&#229;&#202;            > C0 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000288CAE55F10, 16 bytes long.
 Data: < b&#229;&#202;            > 98 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000288CAE55DD0, 16 bytes long.
 Data: <pb&#229;&#202;            > 70 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000288CAE55380, 16 bytes long.
 Data: <&#208;H&#229;&#202;            > D0 48 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000288CAE548D0, 40 bytes long.
 Data: < S&#229;&#202;    &#160;&#140;&#176;&#204;    > 80 53 E5 CA 88 02 00 00 A0 8C B0 CC 88 02 00 00 
{260} normal block at 0x00000288CAE555B0, 16 bytes long.
 Data: <Pb&#229;&#202;            > 50 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000288CAE55740, 16 bytes long.
 Data: <(b&#229;&#202;            > 28 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000288CAE51070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000288CAE55560, 16 bytes long.
 Data: < b&#229;&#202;            > 00 62 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000288CAE56200, 992 bytes long.
 Data: <`U&#229;&#202;    p &#229;&#202;    > 60 55 E5 CA 88 02 00 00 70 10 E5 CA 88 02 00 00 
{92} normal block at 0x00000288CAE507D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000288CAE4CFD0, 16 bytes long.
 Data: <@ &#229;&#202;            > 40 06 E5 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000288CAE50640, 40 bytes long.
 Data: <&#208;&#207;&#228;&#202;    &#208; &#229;&#202;    > D0 CF E4 CA 88 02 00 00 D0 07 E5 CA 88 02 00 00 
{69} normal block at 0x00000288CAE4D6B0, 16 bytes long.
 Data: < &#234;&#192;:&#246;           > 80 EA C0 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000288CAE4CF80, 16 bytes long.
 Data: <@&#233;&#192;:&#246;           > 40 E9 C0 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000288CAE4CF30, 16 bytes long.
 Data: <&#248;W&#189;:&#246;           > F8 57 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000288CAE4DE30, 16 bytes long.
 Data: <&#216;W&#189;:&#246;           > D8 57 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000288CAE4D7A0, 16 bytes long.
 Data: <P &#189;:&#246;           > 50 04 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000288CAE4D700, 16 bytes long.
 Data: <0 &#189;:&#246;           > 30 04 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000288CAE4D660, 16 bytes long.
 Data: <&#224; &#189;:&#246;           > E0 02 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000288CAE4DDE0, 16 bytes long.
 Data: <  &#189;:&#246;           > 10 04 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000288CAE4D8E0, 16 bytes long.
 Data: <p &#189;:&#246;           > 70 04 BD 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000288CAE4DD90, 16 bytes long.
 Data: < &#192;&#187;:&#246;           > 18 C0 BB 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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