Task 38605671

Name tnks2_A04_A09_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND1292_0
Workunit 31559511
Created 13 Apr 2026, 23:54:24 UTC
Sent 13 Apr 2026, 23:54:25 UTC
Report deadline 18 Apr 2026, 23:54:25 UTC
Received 14 Apr 2026, 16:35:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 3 hours 44 min 29 sec
CPU time 3 hours 5 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 560.54 MB
Peak swap size 12.92 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:48:14 (52944): wrapper (7.9.26016): starting
14:48:14 (52944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A09_0.pdb
QB_A04_A09_0.xml
QB_A04_A09.inpcrd
QB_A04_A09_input.yaml
QB_A04_A09.pdb
QB_A04_A09.prmtop
QB_A04_A09_sys.xml
run.bat
run.sh
14:48:15 (52944): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:48:15 (52944): 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:\BOINC\005\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:\BOINC\005\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
18:34:46 (52944): C:/Windows/system32/cmd.exe exited; CPU time 11107.343750
18:34:46 (52944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 335108577 bytes.
Dumping objects ->
{3835246} normal block at 0x0000021927605F50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x00000219293B5670, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x00000219293B5130, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x00000219293B5FD0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x00000219293B5790, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000021927606030, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x000002192764D860, 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) : {3835157} normal block at 0x00000219275FD6F0, 8 bytes long.
 Data: <  Y'    > 00 00 59 27 19 02 00 00 
{3834543} normal block at 0x000002192764DD40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x00000219275FD8D0, 8 bytes long.
 Data: < &#213;^'    > 20 D5 5E 27 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000219275F0B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219275F22D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000219276049B0, 16 bytes long.
 Data: <(]`'            > 28 5D 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021927604DC0, 16 bytes long.
 Data: < ]`'            > 00 5D 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021927600360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000021927604640, 16 bytes long.
 Data: <&#216;\`'            > D8 5C 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021927604D70, 16 bytes long.
 Data: <&#176;\`'            > B0 5C 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021927604BE0, 16 bytes long.
 Data: < \`'            > 88 5C 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021927605590, 16 bytes long.
 Data: <`\`'            > 60 5C 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000219276063B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000021927605540, 16 bytes long.
 Data: <H&#240;^'            > 48 F0 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219276009C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000021927604EB0, 16 bytes long.
 Data: < &#240;^'            > 20 F0 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021927604D20, 16 bytes long.
 Data: <&#248;&#239;^'            > F8 EF 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021927605310, 16 bytes long.
 Data: <&#208;&#239;^'            > D0 EF 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021927605400, 16 bytes long.
 Data: <&#168;&#239;^'            > A8 EF 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021927604CD0, 16 bytes long.
 Data: < &#239;^'            > 80 EF 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021927605220, 16 bytes long.
 Data: <X&#239;^'            > 58 EF 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021927600B40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000219276053B0, 16 bytes long.
 Data: <0&#239;^'            > 30 EF 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000219275EEF30, 320 bytes long.
 Data: <&#176;S`'    @ `'    > B0 53 60 27 19 02 00 00 40 0B 60 27 19 02 00 00 
{266} normal block at 0x0000021927604960, 16 bytes long.
 Data: <@\`'            > 40 5C 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000219276048C0, 16 bytes long.
 Data: < \`'            > 18 5C 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021927600780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000219276051D0, 16 bytes long.
 Data: <&#240;[`'            > F0 5B 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021927600A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000021927604870, 16 bytes long.
 Data: <8[`'            > 38 5B 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021927604B90, 16 bytes long.
 Data: < [`'            > 10 5B 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021927604AA0, 16 bytes long.
 Data: <&#232;Z`'            > E8 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021927604910, 16 bytes long.
 Data: <&#192;Z`'            > C0 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021927604A00, 16 bytes long.
 Data: < Z`'            > 98 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000219276054F0, 16 bytes long.
 Data: <pZ`'            > 70 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021927604E10, 16 bytes long.
 Data: <&#240;&#208;^'            > F0 D0 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000219275ED0F0, 40 bytes long.
 Data: < N`'    0``'    > 10 4E 60 27 19 02 00 00 30 60 60 27 19 02 00 00 
{252} normal block at 0x0000021927604C80, 16 bytes long.
 Data: <PZ`'            > 50 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021927604C30, 16 bytes long.
 Data: <(Z`'            > 28 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021927600D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000021927604AF0, 16 bytes long.
 Data: < Z`'            > 00 5A 60 27 19 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000021927605A00, 992 bytes long.
 Data: <&#240;J`'      `'    > F0 4A 60 27 19 02 00 00 80 0D 60 27 19 02 00 00 
{84} normal block at 0x0000021927600C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000219275FDA10, 16 bytes long.
 Data: <&#160;&#226;^'            > A0 E2 5E 27 19 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000219275EE2A0, 40 bytes long.
 Data: < &#218;_'      `'    > 10 DA 5F 27 19 02 00 00 00 0C 60 27 19 02 00 00 
{61} normal block at 0x00000219275FD0B0, 16 bytes long.
 Data: < &#234;kQ&#247;           > 80 EA 6B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000219275FD380, 16 bytes long.
 Data: <@&#233;kQ&#247;           > 40 E9 6B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000219275FD970, 16 bytes long.
 Data: <&#248;WhQ&#247;           > F8 57 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000219275FD330, 16 bytes long.
 Data: <&#216;WhQ&#247;           > D8 57 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000219275FD150, 16 bytes long.
 Data: <P hQ&#247;           > 50 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000219275FD060, 16 bytes long.
 Data: <0 hQ&#247;           > 30 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000219275FD1A0, 16 bytes long.
 Data: <&#224; hQ&#247;           > E0 02 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000219275FD240, 16 bytes long.
 Data: <  hQ&#247;           > 10 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000219275FDB50, 16 bytes long.
 Data: <p hQ&#247;           > 70 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000219275FD010, 16 bytes long.
 Data: < &#192;fQ&#247;           > 18 C0 66 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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