Task 38613132

Name tnks2_A05_A11_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND3163_0
Workunit 31565663
Created 16 Apr 2026, 16:17:01 UTC
Sent 16 Apr 2026, 16:17:11 UTC
Report deadline 21 Apr 2026, 16:17:11 UTC
Received 17 Apr 2026, 15:10:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 5 hours 39 min
CPU time 5 hours 23 min 50 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 544.78 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>
02:31:30 (16520): wrapper (7.9.26016): starting
02:31:30 (16520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
02:31:31 (16520): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:31:31 (16520): 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
08:09:36 (16520): C:/Windows/system32/cmd.exe exited; CPU time 19430.125000
08:09:36 (16520): 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: 282569053 bytes.
Dumping objects ->
{3835273} normal block at 0x0000017ECDB17340, 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 0x0000017ECDB16FC0, 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 0x0000017ECDB16D20, 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 0x0000017ECDB16F50, 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 0x0000017ECDB16CB0, 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 0x0000017ECDABC300, 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 0x0000017ECBD6A3B0, 8 bytes long.
 Data: <   &#205;~   > 00 00 7F CD 7E 01 00 00 
{3833951} normal block at 0x0000017ECBD6AFE0, 8 bytes long.
 Data: <P&#190;&#213;&#203;~   > 50 BE D5 CB 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000017ECBD5EAC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017ECBD5FD70, 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 0x0000017ECBD72E70, 16 bytes long.
 Data: < 7&#215;&#203;~           > 98 37 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017ECBD721F0, 16 bytes long.
 Data: <p7&#215;&#203;~           > 70 37 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017ECBD6E290, 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 0x0000017ECBD720B0, 16 bytes long.
 Data: <H7&#215;&#203;~           > 48 37 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017ECBD72BF0, 16 bytes long.
 Data: < 7&#215;&#203;~           > 20 37 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017ECBD72970, 16 bytes long.
 Data: <&#248;6&#215;&#203;~           > F8 36 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017ECBD725B0, 16 bytes long.
 Data: <&#208;6&#215;&#203;~           > D0 36 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017ECBD6C470, 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 0x0000017ECBD72FB0, 16 bytes long.
 Data: <&#184;&#210;&#213;&#203;~           > B8 D2 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017ECBD6E6B0, 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 0x0000017ECBD72510, 16 bytes long.
 Data: < &#210;&#213;&#203;~           > 90 D2 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017ECBD72790, 16 bytes long.
 Data: <h&#210;&#213;&#203;~           > 68 D2 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017ECBD72BA0, 16 bytes long.
 Data: <@&#210;&#213;&#203;~           > 40 D2 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017ECBD72B50, 16 bytes long.
 Data: < &#210;&#213;&#203;~           > 18 D2 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017ECBD72D80, 16 bytes long.
 Data: <&#240;&#209;&#213;&#203;~           > F0 D1 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017ECBD72D30, 16 bytes long.
 Data: <&#200;&#209;&#213;&#203;~           > C8 D1 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017ECBD6DE70, 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 0x0000017ECBD72740, 16 bytes long.
 Data: <&#160;&#209;&#213;&#203;~           > A0 D1 D5 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017ECBD5D1A0, 320 bytes long.
 Data: <@'&#215;&#203;~   p&#222;&#214;&#203;~   > 40 27 D7 CB 7E 01 00 00 70 DE D6 CB 7E 01 00 00 
{271} normal block at 0x0000017ECBD726F0, 16 bytes long.
 Data: <&#176;6&#215;&#203;~           > B0 36 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017ECBD72B00, 16 bytes long.
 Data: < 6&#215;&#203;~           > 88 36 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017ECBD6E410, 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 0x0000017ECBD72CE0, 16 bytes long.
 Data: <`6&#215;&#203;~           > 60 36 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017ECBD6E650, 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 0x0000017ECBD72420, 16 bytes long.
 Data: <&#168;5&#215;&#203;~           > A8 35 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017ECBD723D0, 16 bytes long.
 Data: < 5&#215;&#203;~           > 80 35 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017ECBD72920, 16 bytes long.
 Data: <X5&#215;&#203;~           > 58 35 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017ECBD72880, 16 bytes long.
 Data: <05&#215;&#203;~           > 30 35 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017ECBD72100, 16 bytes long.
 Data: < 5&#215;&#203;~           > 08 35 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017ECBD72150, 16 bytes long.
 Data: <&#224;4&#215;&#203;~           > E0 34 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017ECBD72560, 16 bytes long.
 Data: <&#240;&#199;&#214;&#203;~           > F0 C7 D6 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017ECBD6C7F0, 40 bytes long.
 Data: <`%&#215;&#203;~    &#195;&#171;&#205;~   > 60 25 D7 CB 7E 01 00 00 00 C3 AB CD 7E 01 00 00 
{257} normal block at 0x0000017ECBD72830, 16 bytes long.
 Data: <&#192;4&#215;&#203;~           > C0 34 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017ECBD724C0, 16 bytes long.
 Data: < 4&#215;&#203;~           > 98 34 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017ECBD6E110, 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 0x0000017ECBD728D0, 16 bytes long.
 Data: <p4&#215;&#203;~           > 70 34 D7 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017ECBD73470, 992 bytes long.
 Data: <&#208;(&#215;&#203;~    &#225;&#214;&#203;~   > D0 28 D7 CB 7E 01 00 00 10 E1 D6 CB 7E 01 00 00 
{89} normal block at 0x0000017ECBD6E170, 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 0x0000017ECBD6A860, 16 bytes long.
 Data: <0&#198;&#214;&#203;~           > 30 C6 D6 CB 7E 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000017ECBD6C630, 40 bytes long.
 Data: <`&#168;&#214;&#203;~   p&#225;&#214;&#203;~   > 60 A8 D6 CB 7E 01 00 00 70 E1 D6 CB 7E 01 00 00 
{66} normal block at 0x0000017ECBD6AA90, 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 0x0000017ECBD6A810, 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 0x0000017ECBD6A8B0, 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 0x0000017ECBD6A7C0, 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 0x0000017ECBD6A180, 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 0x0000017ECBD6AC20, 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 0x0000017ECBD6A2C0, 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 0x0000017ECBD6A4A0, 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 0x0000017ECBD6A770, 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 0x0000017ECBD6ABD0, 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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