Task 38605107

Name tnks2_A08_A14_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND0173_0
Workunit 31559080
Created 13 Apr 2026, 11:59:38 UTC
Sent 13 Apr 2026, 11:59:39 UTC
Report deadline 18 Apr 2026, 11:59:39 UTC
Received 13 Apr 2026, 22:38:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 44 min 31 sec
CPU time 2 hours 34 min 1 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 557.28 MB
Peak swap size 12.78 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:54:05 (24388): wrapper (7.9.26016): starting
15:54:05 (24388): 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
15:54:06 (24388): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:54:06 (24388): 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
18:37:44 (24388): C:/Windows/system32/cmd.exe exited; CPU time 9241.546875
18:37:44 (24388): 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: 191491035 bytes.
Dumping objects ->
{3835270} normal block at 0x000001A86510DB20, 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 0x000001A863364980, 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 0x000001A863364A60, 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 0x000001A8633647C0, 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 0x000001A863364DE0, 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 0x000001A865159000, 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 0x000001A8633C9DC0, 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 0x000001A86335D660, 8 bytes long.
 Data: <  -c&#168;   > 00 00 2D 63 A8 01 00 00 
{3834563} normal block at 0x000001A8633CA9F0, 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 0x000001A86335DCF0, 8 bytes long.
 Data: < I e&#168;   > 90 49 1B 65 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A863350A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A863352570, 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 0x000001A863366060, 16 bytes long.
 Data: <&#216;e6c&#168;           > D8 65 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A8633657F0, 16 bytes long.
 Data: <&#176;e6c&#168;           > B0 65 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A863360880, 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 0x000001A863365430, 16 bytes long.
 Data: < e6c&#168;           > 88 65 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A863365E30, 16 bytes long.
 Data: <`e6c&#168;           > 60 65 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A863365520, 16 bytes long.
 Data: <8e6c&#168;           > 38 65 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A863365D40, 16 bytes long.
 Data: < e6c&#168;           > 10 65 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A863364B40, 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 0x000001A863365ED0, 16 bytes long.
 Data: <(&#182;4c&#168;           > 28 B6 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A863360820, 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 0x000001A863365B10, 16 bytes long.
 Data: < &#182;4c&#168;           > 00 B6 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8633656B0, 16 bytes long.
 Data: <&#216;&#181;4c&#168;           > D8 B5 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A863365390, 16 bytes long.
 Data: <&#176;&#181;4c&#168;           > B0 B5 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8633658E0, 16 bytes long.
 Data: < &#181;4c&#168;           > 88 B5 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A863365CF0, 16 bytes long.
 Data: <`&#181;4c&#168;           > 60 B5 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A863365660, 16 bytes long.
 Data: <8&#181;4c&#168;           > 38 B5 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8633611E0, 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 0x000001A863365750, 16 bytes long.
 Data: < &#181;4c&#168;           > 10 B5 34 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A86334B510, 320 bytes long.
 Data: <PW6c&#168;   &#224; 6c&#168;   > 50 57 36 63 A8 01 00 00 E0 11 36 63 A8 01 00 00 
{274} normal block at 0x000001A863365480, 16 bytes long.
 Data: <&#240;d6c&#168;           > F0 64 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A863365C50, 16 bytes long.
 Data: <&#200;d6c&#168;           > C8 64 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A863361060, 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 0x000001A863366010, 16 bytes long.
 Data: <&#160;d6c&#168;           > A0 64 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A863360D60, 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 0x000001A8633660B0, 16 bytes long.
 Data: <&#232;c6c&#168;           > E8 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A863365AC0, 16 bytes long.
 Data: <&#192;c6c&#168;           > C0 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A863365890, 16 bytes long.
 Data: < c6c&#168;           > 98 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A863365CA0, 16 bytes long.
 Data: <pc6c&#168;           > 70 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A863365A70, 16 bytes long.
 Data: <Hc6c&#168;           > 48 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8633652F0, 16 bytes long.
 Data: < c6c&#168;           > 20 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A863365C00, 16 bytes long.
 Data: <&#208;J6c&#168;           > D0 4A 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A863364AD0, 40 bytes long.
 Data: < \6c&#168;      e&#168;   > 00 5C 36 63 A8 01 00 00 00 90 15 65 A8 01 00 00 
{260} normal block at 0x000001A863365DE0, 16 bytes long.
 Data: < c6c&#168;           > 00 63 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A863365BB0, 16 bytes long.
 Data: <&#216;b6c&#168;           > D8 62 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8633614E0, 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 0x000001A8633655C0, 16 bytes long.
 Data: <&#176;b6c&#168;           > B0 62 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A8633662B0, 992 bytes long.
 Data: <&#192;U6c&#168;   &#224; 6c&#168;   > C0 55 36 63 A8 01 00 00 E0 14 36 63 A8 01 00 00 
{92} normal block at 0x000001A863361000, 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 0x000001A86335DBB0, 16 bytes long.
 Data: <&#224; 6c&#168;           > E0 06 36 63 A8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A8633606E0, 40 bytes long.
 Data: <&#176;&#219;5c&#168;     6c&#168;   > B0 DB 35 63 A8 01 00 00 00 10 36 63 A8 01 00 00 
{69} normal block at 0x000001A86335DC00, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A86335D520, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A86335DA20, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A86335D570, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A86335DA70, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A86335D4D0, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A86335D9D0, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A86335DD90, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A86335D480, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A86335DB60, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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