Task 38605844

Name tnks2_A08_A14_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND2863_1
Workunit 31559282
Created 14 Apr 2026, 5:06:44 UTC
Sent 14 Apr 2026, 5:06:54 UTC
Report deadline 19 Apr 2026, 5:06:54 UTC
Received 14 Apr 2026, 14:17:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 3 hours 54 min 15 sec
CPU time 3 hours 54 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 566.09 MB
Peak swap size 14.19 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:33:18 (9756): wrapper (7.9.26016): starting
12:33:18 (9756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
12:33:19 (9756): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:33:19 (9756): 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_GPUGRID\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_GPUGRID\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
16:16:49 (9756): C:/Windows/system32/cmd.exe exited; CPU time 14055.625000
16:16:49 (9756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 214221771 bytes.
Dumping objects ->
{3835304} normal block at 0x0000019953036630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000019951195290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x00000199511958B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x00000199511955A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000019951195840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x0000019953037330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000199530CE2E0, 180 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) : {3835215} normal block at 0x000001995118DE30, 8 bytes long.
 Data: <   Q    > 00 00 13 51 99 01 00 00 
{3834590} normal block at 0x00000199530CD5C0, 180 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 0x000001995118D520, 8 bytes long.
 Data: <&#208;&#233;&Q    > D0 E9 26 51 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019951181050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019951181E60, 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 0x0000019951196450, 16 bytes long.
 Data: < m Q            > 88 6D 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000199511968B0, 16 bytes long.
 Data: <`m Q            > 60 6D 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019951191A30, 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 0x0000019951196180, 16 bytes long.
 Data: <8m Q            > 38 6D 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019951196220, 16 bytes long.
 Data: < m Q            > 10 6D 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019951196400, 16 bytes long.
 Data: <&#232;l Q            > E8 6C 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019951195F00, 16 bytes long.
 Data: <&#192;l Q            > C0 6C 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000199511956F0, 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 0x0000019951196950, 16 bytes long.
 Data: < &#249; Q            > 88 F9 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019951191970, 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 0x00000199511963B0, 16 bytes long.
 Data: <`&#249; Q            > 60 F9 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019951195B90, 16 bytes long.
 Data: <8&#249; Q            > 38 F9 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019951195EB0, 16 bytes long.
 Data: < &#249; Q            > 10 F9 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019951195B40, 16 bytes long.
 Data: <&#232;&#248; Q            > E8 F8 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019951196040, 16 bytes long.
 Data: <&#192;&#248; Q            > C0 F8 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000199511966D0, 16 bytes long.
 Data: < &#248; Q            > 98 F8 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019951191250, 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 0x0000019951195AA0, 16 bytes long.
 Data: <p&#248; Q            > 70 F8 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001995117F870, 320 bytes long.
 Data: <&#160;Z Q    P  Q    > A0 5A 19 51 99 01 00 00 50 12 19 51 99 01 00 00 
{274} normal block at 0x0000019951196270, 16 bytes long.
 Data: <&#160;l Q            > A0 6C 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019951196090, 16 bytes long.
 Data: <xl Q            > 78 6C 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019951191010, 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 0x0000019951195FF0, 16 bytes long.
 Data: <Pl Q            > 50 6C 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000199511910D0, 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 0x0000019951196810, 16 bytes long.
 Data: < k Q            > 98 6B 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000199511967C0, 16 bytes long.
 Data: <pk Q            > 70 6B 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000199511960E0, 16 bytes long.
 Data: <Hk Q            > 48 6B 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000199511969F0, 16 bytes long.
 Data: < k Q            > 20 6B 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019951195C80, 16 bytes long.
 Data: <&#248;j Q            > F8 6A 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019951196680, 16 bytes long.
 Data: <&#208;j Q            > D0 6A 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019951196360, 16 bytes long.
 Data: <pS Q            > 70 53 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019951195370, 40 bytes long.
 Data: <`c Q    0s S    > 60 63 19 51 99 01 00 00 30 73 03 53 99 01 00 00 
{260} normal block at 0x0000019951195AF0, 16 bytes long.
 Data: <&#176;j Q            > B0 6A 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019951196130, 16 bytes long.
 Data: < j Q            > 88 6A 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019951191610, 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 0x0000019951196720, 16 bytes long.
 Data: <`j Q            > 60 6A 19 51 99 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019951196A60, 992 bytes long.
 Data: < g Q       Q    > 20 67 19 51 99 01 00 00 10 16 19 51 99 01 00 00 
{92} normal block at 0x00000199511915B0, 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 0x000001995118D2A0, 16 bytes long.
 Data: <&#240;&#143; Q            > F0 8F 17 51 99 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019951178FF0, 40 bytes long.
 Data: <&#160;&#210; Q    &#176;  Q    > A0 D2 18 51 99 01 00 00 B0 15 19 51 99 01 00 00 
{69} normal block at 0x000001995118D9D0, 16 bytes long.
 Data: < &#234;&#130;&#158;&#247;           > 80 EA 82 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001995118D430, 16 bytes long.
 Data: <@&#233;&#130;&#158;&#247;           > 40 E9 82 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001995118D2F0, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001995118D3E0, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001995118DAC0, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001995118D8E0, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001995118D930, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001995118D390, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001995118D700, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 7F 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001995118DDE0, 16 bytes long.
 Data: < &#192;}&#158;&#247;           > 18 C0 7D 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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