Task 38607564

Name tnks2_A19_A10_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND7719_0
Workunit 31561029
Created 14 Apr 2026, 11:43:25 UTC
Sent 14 Apr 2026, 11:43:30 UTC
Report deadline 19 Apr 2026, 11:43:30 UTC
Received 15 Apr 2026, 10:17:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652012
Run time 11 hours 54 min 43 sec
CPU time 11 hours 54 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,143.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.09 MB
Peak swap size 5.00 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:59:42 (2968): wrapper (7.9.26016): starting
21:59:42 (2968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A10_0.pdb
QB_A19_A10_0.xml
QB_A19_A10.inpcrd
QB_A19_A10_input.yaml
QB_A19_A10.pdb
QB_A19_A10.prmtop
QB_A19_A10_sys.xml
run.bat
run.sh
21:59:43 (2968): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:59:43 (2968): 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 'D:\BOINCDATA\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 'D:\BOINCDATA\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
09:50:36 (2968): C:/Windows/system32/cmd.exe exited; CPU time 42883.453125
09:50:36 (2968): 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: 585019503 bytes.
Dumping objects ->
{3835308} normal block at 0x0000016A70E40AE0, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835297} normal block at 0x0000016A70F8E4C0, 32 bytes long.
 Data: <HOME=D:\BOINCDAT> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835286} normal block at 0x0000016A70F8E280, 32 bytes long.
 Data: <TMP=D:\BOINCDATA> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 41 
{3835275} normal block at 0x0000016A70F8E2E0, 32 bytes long.
 Data: <TEMP=D:\BOINCDAT> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835264} normal block at 0x0000016A70F8E3A0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835233} normal block at 0x0000016A70E41480, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835222} normal block at 0x0000016A70F1B970, 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) : {3835219} normal block at 0x0000016A6F2CBFF0, 8 bytes long.
 Data: <  &#197;pj   > 00 00 C5 70 6A 01 00 00 
{3834578} normal block at 0x0000016A70F1BC40, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000016A6F2CCC70, 8 bytes long.
 Data: <&#224;&#176;&#249;pj   > E0 B0 F9 70 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000016A6F2C76F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A6F2B7250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000016A6F2CCC20, 16 bytes long.
 Data: <8&#210;,oj           > 38 D2 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A6F2CC770, 16 bytes long.
 Data: < &#210;,oj           > 10 D2 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016A6F2C7E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000016A6F2CC2C0, 16 bytes long.
 Data: <&#232;&#209;,oj           > E8 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016A6F2CC270, 16 bytes long.
 Data: <&#192;&#209;,oj           > C0 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016A6F2CC130, 16 bytes long.
 Data: < &#209;,oj           > 98 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016A6F2CC540, 16 bytes long.
 Data: <p&#209;,oj           > 70 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A6F2C67B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000016A6F2CCBD0, 16 bytes long.
 Data: <&#184;J+oj           > B8 4A 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A6F2C81E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000016A6F2CC4F0, 16 bytes long.
 Data: < J+oj           > 90 4A 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016A6F2CC4A0, 16 bytes long.
 Data: <hJ+oj           > 68 4A 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016A6F2CC680, 16 bytes long.
 Data: <@J+oj           > 40 4A 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016A6F2CC0E0, 16 bytes long.
 Data: < J+oj           > 18 4A 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016A6F2CBFA0, 16 bytes long.
 Data: <&#240;I+oj           > F0 49 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A6F2CCB30, 16 bytes long.
 Data: <&#200;I+oj           > C8 49 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016A6F2C7DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000016A6F2CCA40, 16 bytes long.
 Data: <&#160;I+oj           > A0 49 2B 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016A6F2B49A0, 320 bytes long.
 Data: <@&#202;,oj   &#192;},oj   > 40 CA 2C 6F 6A 01 00 00 C0 7D 2C 6F 6A 01 00 00 
{270} normal block at 0x0000016A6F2CC950, 16 bytes long.
 Data: <P&#209;,oj           > 50 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A6F2CC6D0, 16 bytes long.
 Data: <(&#209;,oj           > 28 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A6F2C7D60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000016A6F2CBF50, 16 bytes long.
 Data: < &#209;,oj           > 00 D1 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A6F2C8900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000016A6F2CC090, 16 bytes long.
 Data: <H&#208;,oj           > 48 D0 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016A6F2CC450, 16 bytes long.
 Data: < &#208;,oj           > 20 D0 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A6F2CCAE0, 16 bytes long.
 Data: <&#248;&#207;,oj           > F8 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016A6F2CC720, 16 bytes long.
 Data: <&#208;&#207;,oj           > D0 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016A6F2CC400, 16 bytes long.
 Data: <&#168;&#207;,oj           > A8 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A6F2CC360, 16 bytes long.
 Data: < &#207;,oj           > 80 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016A6F2CC1D0, 16 bytes long.
 Data: <&#208;f,oj           > D0 66 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016A6F2C66D0, 40 bytes long.
 Data: <&#208;&#193;,oj     &#228;pj   > D0 C1 2C 6F 6A 01 00 00 80 14 E4 70 6A 01 00 00 
{256} normal block at 0x0000016A6F2CCEA0, 16 bytes long.
 Data: <`&#207;,oj           > 60 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016A6F2CC3B0, 16 bytes long.
 Data: <8&#207;,oj           > 38 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016A6F2C7EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000016A6F2CC900, 16 bytes long.
 Data: < &#207;,oj           > 10 CF 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000016A6F2CCF10, 992 bytes long.
 Data: < &#201;,oj   &#224;~,oj   > 00 C9 2C 6F 6A 01 00 00 E0 7E 2C 6F 6A 01 00 00 
{88} normal block at 0x0000016A6F2C8000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000016A6F2C03A0, 16 bytes long.
 Data: < e,oj           > 80 65 2C 6F 6A 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000016A6F2C6580, 40 bytes long.
 Data: <&#160; ,oj     ,oj   > A0 03 2C 6F 6A 01 00 00 00 80 2C 6F 6A 01 00 00 
{65} normal block at 0x0000016A6F2BFBD0, 16 bytes long.
 Data: < &#234;&#210;&#186;&#247;           > 80 EA D2 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A6F2C0300, 16 bytes long.
 Data: <@&#233;&#210;&#186;&#247;           > 40 E9 D2 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A6F2BFA40, 16 bytes long.
 Data: <&#248;W&#207;&#186;&#247;           > F8 57 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016A6F2BFA90, 16 bytes long.
 Data: <&#216;W&#207;&#186;&#247;           > D8 57 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016A6F2C05D0, 16 bytes long.
 Data: <P &#207;&#186;&#247;           > 50 04 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016A6F2BFC20, 16 bytes long.
 Data: <0 &#207;&#186;&#247;           > 30 04 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016A6F2BFE00, 16 bytes long.
 Data: <&#224; &#207;&#186;&#247;           > E0 02 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016A6F2C0210, 16 bytes long.
 Data: <  &#207;&#186;&#247;           > 10 04 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016A6F2C0620, 16 bytes long.
 Data: <p &#207;&#186;&#247;           > 70 04 CF BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016A6F2C01C0, 16 bytes long.
 Data: < &#192;&#205;&#186;&#247;           > 18 C0 CD BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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