Task 38639284

Name tnks2_A27_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND7946_0
Workunit 31586882
Created 30 Apr 2026, 17:03:25 UTC
Sent 30 Apr 2026, 17:03:32 UTC
Report deadline 5 May 2026, 17:03:32 UTC
Received 1 May 2026, 16:45:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 6 hours 46 min 3 sec
CPU time 5 hours 54 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.06 MB
Peak swap size 2.00 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:01:28 (8168): wrapper (7.9.26016): starting
04:01:29 (8168): 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
04:01:31 (8168): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:01:31 (8168): 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\4\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\4\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
10:44:54 (8168): C:/Windows/system32/cmd.exe exited; CPU time 21265.390625
10:44:54 (8168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 244504773 bytes.
Dumping objects ->
{3835252} normal block at 0x00000229DD673DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000229DD674020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000229DD673F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x00000229DD6735A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000229DD6734C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x00000229DD6DC390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x00000229DBBA3710, 235 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) : {3835162} normal block at 0x00000229DBB981E0, 8 bytes long.
 Data: <  X&#221;)   > 00 00 58 DD 29 02 00 00 
{3834555} normal block at 0x00000229DBBA3D00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000229DBB97D80, 8 bytes long.
 Data: <&#224;{s&#221;)   > E0 7B 73 DD 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000229DBBA13B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229DBB861A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000229DBBA2EE0, 16 bytes long.
 Data: <&#168;K&#186;&#219;)           > A8 4B BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229DBBA28A0, 16 bytes long.
 Data: < K&#186;&#219;)           > 80 4B BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229DBB9DEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000229DBBA2A30, 16 bytes long.
 Data: <XK&#186;&#219;)           > 58 4B BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229DBBA2350, 16 bytes long.
 Data: <0K&#186;&#219;)           > 30 4B BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229DBBA3070, 16 bytes long.
 Data: < K&#186;&#219;)           > 08 4B BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229DBBA2DF0, 16 bytes long.
 Data: <&#224;J&#186;&#219;)           > E0 4A BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229DBB9CD00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000229DBBA2D50, 16 bytes long.
 Data: <H&#219;&#185;&#219;)           > 48 DB B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229DBB9EA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000229DBBA2CB0, 16 bytes long.
 Data: < &#219;&#185;&#219;)           > 20 DB B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000229DBBA3020, 16 bytes long.
 Data: <&#248;&#218;&#185;&#219;)           > F8 DA B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229DBBA2300, 16 bytes long.
 Data: <&#208;&#218;&#185;&#219;)           > D0 DA B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000229DBBA2E40, 16 bytes long.
 Data: <&#168;&#218;&#185;&#219;)           > A8 DA B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229DBBA2FD0, 16 bytes long.
 Data: < &#218;&#185;&#219;)           > 80 DA B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229DBBA3250, 16 bytes long.
 Data: <X&#218;&#185;&#219;)           > 58 DA B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000229DBB9E5E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x00000229DBBA25D0, 16 bytes long.
 Data: <0&#218;&#185;&#219;)           > 30 DA B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000229DBB9DA30, 320 bytes long.
 Data: <&#208;%&#186;&#219;)   &#224;&#229;&#185;&#219;)   > D0 25 BA DB 29 02 00 00 E0 E5 B9 DB 29 02 00 00 
{268} normal block at 0x00000229DBBA2D00, 16 bytes long.
 Data: <&#192;J&#186;&#219;)           > C0 4A BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229DBBA2C60, 16 bytes long.
 Data: < J&#186;&#219;)           > 98 4A BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229DBB9DF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000229DBBA2F80, 16 bytes long.
 Data: <pJ&#186;&#219;)           > 70 4A BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229DBB9E9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000229DBBA29E0, 16 bytes long.
 Data: <&#184;I&#186;&#219;)           > B8 49 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229DBBA2940, 16 bytes long.
 Data: < I&#186;&#219;)           > 90 49 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229DBBA2AD0, 16 bytes long.
 Data: <hI&#186;&#219;)           > 68 49 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000229DBBA3110, 16 bytes long.
 Data: <@I&#186;&#219;)           > 40 49 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229DBBA2B20, 16 bytes long.
 Data: < I&#186;&#219;)           > 18 49 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229DBBA2440, 16 bytes long.
 Data: <&#240;H&#186;&#219;)           > F0 48 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000229DBBA28F0, 16 bytes long.
 Data: < &#201;&#185;&#219;)           > 80 C9 B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000229DBB9C980, 40 bytes long.
 Data: <&#240;(&#186;&#219;)    &#195;m&#221;)   > F0 28 BA DB 29 02 00 00 90 C3 6D DD 29 02 00 00 
{254} normal block at 0x00000229DBBA2DA0, 16 bytes long.
 Data: <&#208;H&#186;&#219;)           > D0 48 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000229DBBA26C0, 16 bytes long.
 Data: <&#168;H&#186;&#219;)           > A8 48 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000229DBB9E580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000229DBBA2B70, 16 bytes long.
 Data: < H&#186;&#219;)           > 80 48 BA DB 29 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000229DBBA4880, 992 bytes long.
 Data: <p+&#186;&#219;)    &#229;&#185;&#219;)   > 70 2B BA DB 29 02 00 00 80 E5 B9 DB 29 02 00 00 
{86} normal block at 0x00000229DBB9E700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000229DBB98690, 16 bytes long.
 Data: < &#204;&#185;&#219;)           > 90 CC B9 DB 29 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000229DBB9CC90, 40 bytes long.
 Data: < &#134;&#185;&#219;)    &#231;&#185;&#219;)   > 90 86 B9 DB 29 02 00 00 00 E7 B9 DB 29 02 00 00 
{63} normal block at 0x00000229DBB97C90, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000229DBB985A0, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229DBB97BF0, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229DBB97E70, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000229DBB987D0, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000229DBB97FB0, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000229DBB983C0, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000229DBB98780, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000229DBB97CE0, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000229DBB97BA0, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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