Task 38637264

Name tnks2_A25_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2040_0
Workunit 31585335
Created 29 Apr 2026, 14:27:21 UTC
Sent 29 Apr 2026, 14:32:15 UTC
Report deadline 4 May 2026, 14:32:15 UTC
Received 30 Apr 2026, 23:58:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 6 hours 54 min 13 sec
CPU time 5 hours 55 min 22 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 478.22 MB
Peak swap size 2.01 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:06:11 (120): wrapper (7.9.26016): starting
11:06:12 (120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A11_0.pdb
QB_A25_A11_0.xml
QB_A25_A11.inpcrd
QB_A25_A11_input.yaml
QB_A25_A11.pdb
QB_A25_A11.prmtop
QB_A25_A11_sys.xml
run.bat
run.sh
11:06:14 (120): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:06:14 (120): 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
17:57:49 (120): C:/Windows/system32/cmd.exe exited; CPU time 21322.890625
17:57:49 (120): 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: 250030921 bytes.
Dumping objects ->
{3835252} normal block at 0x0000019AE2BCEDF0, 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 0x0000019AE2BCE7D0, 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 0x0000019AE2BCEF40, 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 0x0000019AE2BCE220, 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 0x0000019AE2BCECA0, 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 0x0000019AE2BFAE00, 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 0x0000019AE1113100, 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 0x0000019AE11072F0, 8 bytes long.
 Data: <   &#226;&#154;   > 00 00 99 E2 9A 01 00 00 
{3834555} normal block at 0x0000019AE1113230, 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 0x0000019AE1107520, 8 bytes long.
 Data: < (&#202;&#226;&#154;   > 10 28 CA E2 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019AE1110B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019AE10FD960, 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 0x0000019AE11123F0, 16 bytes long.
 Data: <8C &#225;&#154;           > 38 43 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019AE1112350, 16 bytes long.
 Data: < C &#225;&#154;           > 10 43 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019AE110D070, 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 0x0000019AE1111EF0, 16 bytes long.
 Data: <&#232;B &#225;&#154;           > E8 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019AE1111A90, 16 bytes long.
 Data: <&#192;B &#225;&#154;           > C0 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019AE1112530, 16 bytes long.
 Data: < B &#225;&#154;           > 98 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019AE1112300, 16 bytes long.
 Data: <pB &#225;&#154;           > 70 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019AE110BF30, 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 0x0000019AE11122B0, 16 bytes long.
 Data: <8&#207; &#225;&#154;           > 38 CF 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019AE110D2B0, 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 0x0000019AE11121C0, 16 bytes long.
 Data: < &#207; &#225;&#154;           > 10 CF 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019AE1111EA0, 16 bytes long.
 Data: <&#232;&#206; &#225;&#154;           > E8 CE 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019AE11127B0, 16 bytes long.
 Data: <&#192;&#206; &#225;&#154;           > C0 CE 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019AE1111E00, 16 bytes long.
 Data: < &#206; &#225;&#154;           > 98 CE 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019AE1112260, 16 bytes long.
 Data: <p&#206; &#225;&#154;           > 70 CE 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019AE11123A0, 16 bytes long.
 Data: <H&#206; &#225;&#154;           > 48 CE 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019AE110D4F0, 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 0x0000019AE11124E0, 16 bytes long.
 Data: < &#206; &#225;&#154;           > 20 CE 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019AE110CE20, 320 bytes long.
 Data: <&#224;$ &#225;&#154;   &#240;&#212; &#225;&#154;   > E0 24 11 E1 9A 01 00 00 F0 D4 10 E1 9A 01 00 00 
{268} normal block at 0x0000019AE1111E50, 16 bytes long.
 Data: <PB &#225;&#154;           > 50 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019AE11120D0, 16 bytes long.
 Data: <(B &#225;&#154;           > 28 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019AE110D610, 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 0x0000019AE1112670, 16 bytes long.
 Data: < B &#225;&#154;           > 00 42 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019AE110D430, 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 0x0000019AE1111AE0, 16 bytes long.
 Data: <HA &#225;&#154;           > 48 41 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019AE1111D10, 16 bytes long.
 Data: < A &#225;&#154;           > 20 41 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019AE1111C70, 16 bytes long.
 Data: <&#248;@ &#225;&#154;           > F8 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019AE1112580, 16 bytes long.
 Data: <&#208;@ &#225;&#154;           > D0 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019AE11125D0, 16 bytes long.
 Data: <&#168;@ &#225;&#154;           > A8 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019AE1112490, 16 bytes long.
 Data: < @ &#225;&#154;           > 80 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019AE1111B30, 16 bytes long.
 Data: < &#195; &#225;&#154;           > 90 C3 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019AE110C390, 40 bytes long.
 Data: <0  &#225;&#154;    &#174;&#191;&#226;&#154;   > 30 1B 11 E1 9A 01 00 00 00 AE BF E2 9A 01 00 00 
{254} normal block at 0x0000019AE1112080, 16 bytes long.
 Data: <`@ &#225;&#154;           > 60 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019AE1111BD0, 16 bytes long.
 Data: <8@ &#225;&#154;           > 38 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019AE110D9D0, 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 0x0000019AE1111B80, 16 bytes long.
 Data: < @ &#225;&#154;           > 10 40 11 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000019AE1114010, 992 bytes long.
 Data: <   &#225;&#154;   &#208;&#217; &#225;&#154;   > 80 1B 11 E1 9A 01 00 00 D0 D9 10 E1 9A 01 00 00 
{86} normal block at 0x0000019AE110D3D0, 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 0x0000019AE1107BB0, 16 bytes long.
 Data: < &#192; &#225;&#154;           > 80 C0 10 E1 9A 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019AE110C080, 40 bytes long.
 Data: <&#176;{ &#225;&#154;   &#208;&#211; &#225;&#154;   > B0 7B 10 E1 9A 01 00 00 D0 D3 10 E1 9A 01 00 00 
{63} normal block at 0x0000019AE11077A0, 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 0x0000019AE1107B10, 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 0x0000019AE1107840, 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 0x0000019AE1107E30, 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 0x0000019AE1107A70, 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 0x0000019AE1107B60, 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 0x0000019AE1107980, 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 0x0000019AE1107480, 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 0x0000019AE1107C50, 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 0x0000019AE1107700, 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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