Task 38621148

Name tnks2_A27_A05_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND9122_3
Workunit 31562152
Created 19 Apr 2026, 23:06:14 UTC
Sent 19 Apr 2026, 23:06:19 UTC
Report deadline 24 Apr 2026, 23:06:19 UTC
Received 20 Apr 2026, 8:34:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638259
Run time 8 hours 40 min 28 sec
CPU time 7 hours 28 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,070.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.55 MB
Peak swap size 3.59 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:55:11 (15276): wrapper (7.9.26016): starting
18:55:11 (15276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
18:55:12 (15276): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:55:12 (15276): 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\9\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\9\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
03:34:13 (15276): C:/Windows/system32/cmd.exe exited; CPU time 26935.218750
03:34:13 (15276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 483977527 bytes.
Dumping objects ->
{3835273} normal block at 0x0000016B0EA54770, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000016B0EA54E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000016B0CD35E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x0000016B0CD35F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000016B0CD35C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x0000016B0E9C7010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000016B0E9E0030, 102 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) : {3835184} normal block at 0x0000016B0CD2E950, 8 bytes long.
 Data: <    k   > 00 00 0F 0D 6B 01 00 00 
{3834563} normal block at 0x0000016B0E9DFCC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000016B0CD2EBD0, 8 bytes long.
 Data: < &#214;&#209; k   > 90 D6 D1 0C 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000016B0CD22250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016B0CD22CA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000016B0CD370D0, 16 bytes long.
 Data: <Xu&#211; k           > 58 75 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016B0CD36860, 16 bytes long.
 Data: <0u&#211; k           > 30 75 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B0CD31DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000016B0CD37170, 16 bytes long.
 Data: < u&#211; k           > 08 75 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016B0CD36F90, 16 bytes long.
 Data: <&#224;t&#211; k           > E0 74 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B0CD369F0, 16 bytes long.
 Data: <&#184;t&#211; k           > B8 74 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016B0CD36540, 16 bytes long.
 Data: < t&#211; k           > 90 74 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016B0CD36080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000016B0CD369A0, 16 bytes long.
 Data: <&#216; &#210; k           > D8 00 D2 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016B0CD31D80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000016B0CD37080, 16 bytes long.
 Data: <&#176; &#210; k           > B0 00 D2 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B0CD36AE0, 16 bytes long.
 Data: <  &#210; k           > 88 00 D2 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B0CD36D10, 16 bytes long.
 Data: <` &#210; k           > 60 00 D2 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016B0CD36310, 16 bytes long.
 Data: <8 &#210; k           > 38 00 D2 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B0CD362C0, 16 bytes long.
 Data: <  &#210; k           > 10 00 D2 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016B0CD36810, 16 bytes long.
 Data: <&#232;&#255;&#209; k           > E8 FF D1 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B0CD32200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000016B0CD36C70, 16 bytes long.
 Data: <&#192;&#255;&#209; k           > C0 FF D1 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016B0CD1FFC0, 320 bytes long.
 Data: <pl&#211; k    "&#211; k   > 70 6C D3 0C 6B 01 00 00 00 22 D3 0C 6B 01 00 00 
{273} normal block at 0x0000016B0CD36630, 16 bytes long.
 Data: <pt&#211; k           > 70 74 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016B0CD36900, 16 bytes long.
 Data: <Ht&#211; k           > 48 74 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016B0CD31B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000016B0CD36EA0, 16 bytes long.
 Data: < t&#211; k           > 20 74 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016B0CD31F60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000016B0CD36DB0, 16 bytes long.
 Data: <hs&#211; k           > 68 73 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B0CD36950, 16 bytes long.
 Data: <@s&#211; k           > 40 73 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016B0CD36F40, 16 bytes long.
 Data: < s&#211; k           > 18 73 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B0CD363B0, 16 bytes long.
 Data: <&#240;r&#211; k           > F0 72 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B0CD37030, 16 bytes long.
 Data: <&#200;r&#211; k           > C8 72 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016B0CD365E0, 16 bytes long.
 Data: <&#160;r&#211; k           > A0 72 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016B0CD36C20, 16 bytes long.
 Data: < ]&#211; k           > 00 5D D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016B0CD35D00, 40 bytes long.
 Data: < l&#211; k    p&#156; k   > 20 6C D3 0C 6B 01 00 00 10 70 9C 0E 6B 01 00 00 
{259} normal block at 0x0000016B0CD36680, 16 bytes long.
 Data: < r&#211; k           > 80 72 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016B0CD36400, 16 bytes long.
 Data: <Xr&#211; k           > 58 72 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016B0CD320E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000016B0CD36BD0, 16 bytes long.
 Data: <0r&#211; k           > 30 72 D3 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016B0CD37230, 992 bytes long.
 Data: <&#208;k&#211; k   &#224; &#211; k   > D0 6B D3 0C 6B 01 00 00 E0 20 D3 0C 6B 01 00 00 
{91} normal block at 0x0000016B0CD322C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000016B0CD2EB80, 16 bytes long.
 Data: < &#197;&#209; k           > 90 C5 D1 0C 6B 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000016B0CD1C590, 40 bytes long.
 Data: < &#235;&#210; k   &#192;"&#211; k   > 80 EB D2 0C 6B 01 00 00 C0 22 D3 0C 6B 01 00 00 
{68} normal block at 0x0000016B0CD2DFA0, 16 bytes long.
 Data: < &#234;&#213;z&#247;           > 80 EA D5 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016B0CD2DF00, 16 bytes long.
 Data: <@&#233;&#213;z&#247;           > 40 E9 D5 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B0CD2E770, 16 bytes long.
 Data: <&#248;W&#210;z&#247;           > F8 57 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B0CD2EAE0, 16 bytes long.
 Data: <&#216;W&#210;z&#247;           > D8 57 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B0CD2E310, 16 bytes long.
 Data: <P &#210;z&#247;           > 50 04 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B0CD2E450, 16 bytes long.
 Data: <0 &#210;z&#247;           > 30 04 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016B0CD2E900, 16 bytes long.
 Data: <&#224; &#210;z&#247;           > E0 02 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016B0CD2E8B0, 16 bytes long.
 Data: <  &#210;z&#247;           > 10 04 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016B0CD2E4F0, 16 bytes long.
 Data: <p &#210;z&#247;           > 70 04 D2 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016B0CD2E2C0, 16 bytes long.
 Data: < &#192;&#208;z&#247;           > 18 C0 D0 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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