Task 38613194

Name tnks2_A05_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND8607_1
Workunit 31564704
Created 16 Apr 2026, 16:50:52 UTC
Sent 16 Apr 2026, 16:50:57 UTC
Report deadline 21 Apr 2026, 16:50:57 UTC
Received 17 Apr 2026, 20:52:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 5 hours 42 min 8 sec
CPU time 5 hours 22 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 538.93 MB
Peak swap size 12.73 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
08:10:34 (11624): wrapper (7.9.26016): starting
08:10:34 (11624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
08:10:35 (11624): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:10:35 (11624): 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\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\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
13:51:51 (11624): C:/Windows/system32/cmd.exe exited; CPU time 19356.859375
13:51:51 (11624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 285414679 bytes.
Dumping objects ->
{3835273} normal block at 0x000001E0789D5880, 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 0x000001E0789D5420, 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 0x000001E0789D5A40, 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 0x000001E0789D5650, 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 0x000001E0789D5110, 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 0x000001E0788BCE10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835185} normal block at 0x000001E076C8C930, 8 bytes long.
 Data: <  bx&#224;   > 00 00 62 78 E0 01 00 00 
{3833951} normal block at 0x000001E076C8C5C0, 8 bytes long.
 Data: < <&#201;v&#224;   > 90 3C C9 76 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E076C80C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E076C819D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E076C94750, 16 bytes long.
 Data: <H&#244;&#200;v&#224;           > 48 F4 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E076C94CA0, 16 bytes long.
 Data: < &#244;&#200;v&#224;           > 20 F4 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E076C902C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E076C946B0, 16 bytes long.
 Data: <&#248;&#243;&#200;v&#224;           > F8 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E076C94340, 16 bytes long.
 Data: <&#208;&#243;&#200;v&#224;           > D0 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E076C94980, 16 bytes long.
 Data: <&#168;&#243;&#200;v&#224;           > A8 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E076C95010, 16 bytes long.
 Data: < &#243;&#200;v&#224;           > 80 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E076C8E0E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E076C948E0, 16 bytes long.
 Data: <&#184;&#242;&#199;v&#224;           > B8 F2 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E076C8F7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E076C94660, 16 bytes long.
 Data: < &#242;&#199;v&#224;           > 90 F2 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E076C94B10, 16 bytes long.
 Data: <h&#242;&#199;v&#224;           > 68 F2 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E076C944D0, 16 bytes long.
 Data: <@&#242;&#199;v&#224;           > 40 F2 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E076C94480, 16 bytes long.
 Data: < &#242;&#199;v&#224;           > 18 F2 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E076C94250, 16 bytes long.
 Data: <&#240;&#241;&#199;v&#224;           > F0 F1 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E076C941B0, 16 bytes long.
 Data: <&#200;&#241;&#199;v&#224;           > C8 F1 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E076C8F780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E076C94610, 16 bytes long.
 Data: <&#160;&#241;&#199;v&#224;           > A0 F1 C7 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E076C7F1A0, 320 bytes long.
 Data: < F&#201;v&#224;    &#247;&#200;v&#224;   > 10 46 C9 76 E0 01 00 00 80 F7 C8 76 E0 01 00 00 
{271} normal block at 0x000001E076C94840, 16 bytes long.
 Data: <`&#243;&#200;v&#224;           > 60 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E076C942A0, 16 bytes long.
 Data: <8&#243;&#200;v&#224;           > 38 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E076C8FD80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E076C94C50, 16 bytes long.
 Data: < &#243;&#200;v&#224;           > 10 F3 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E076C8FCC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E076C94B60, 16 bytes long.
 Data: <X&#242;&#200;v&#224;           > 58 F2 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E076C94890, 16 bytes long.
 Data: <0&#242;&#200;v&#224;           > 30 F2 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E076C94CF0, 16 bytes long.
 Data: < &#242;&#200;v&#224;           > 08 F2 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E076C94D40, 16 bytes long.
 Data: <&#224;&#241;&#200;v&#224;           > E0 F1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E076C945C0, 16 bytes long.
 Data: <&#184;&#241;&#200;v&#224;           > B8 F1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E076C94FC0, 16 bytes long.
 Data: < &#241;&#200;v&#224;           > 90 F1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E076C94520, 16 bytes long.
 Data: <0&#226;&#200;v&#224;           > 30 E2 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E076C8E230, 40 bytes long.
 Data: < E&#201;v&#224;    &#206;&#139;x&#224;   > 20 45 C9 76 E0 01 00 00 10 CE 8B 78 E0 01 00 00 
{257} normal block at 0x000001E076C943E0, 16 bytes long.
 Data: <p&#241;&#200;v&#224;           > 70 F1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E076C94AC0, 16 bytes long.
 Data: <H&#241;&#200;v&#224;           > 48 F1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E076C8FE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E076C94ED0, 16 bytes long.
 Data: < &#241;&#200;v&#224;           > 20 F1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E076C8F120, 992 bytes long.
 Data: <&#208;N&#201;v&#224;   @&#254;&#200;v&#224;   > D0 4E C9 76 E0 01 00 00 40 FE C8 76 E0 01 00 00 
{89} normal block at 0x000001E076C8FB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E076C8C2F0, 16 bytes long.
 Data: <&#192;&#225;&#200;v&#224;           > C0 E1 C8 76 E0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E076C8E1C0, 40 bytes long.
 Data: <&#240;&#194;&#200;v&#224;   @&#251;&#200;v&#224;   > F0 C2 C8 76 E0 01 00 00 40 FB C8 76 E0 01 00 00 
{66} normal block at 0x000001E076C8CB10, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E076C8C2A0, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E076C8CBB0, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E076C8C890, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E076C8C200, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E076C8CA20, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E076C8C1B0, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E076C8C980, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E076C8CAC0, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E076C8C660, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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