Task 38628235

Name JNK1_RE_A05_A09_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND8665_1
Workunit 31577907
Created 24 Apr 2026, 17:05:36 UTC
Sent 24 Apr 2026, 17:05:40 UTC
Report deadline 29 Apr 2026, 17:05:40 UTC
Received 24 Apr 2026, 20:43:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 3 hours 15 min 22 sec
CPU time 3 hours 2 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.44 MB
Peak swap size 6.99 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:24:46 (23456): wrapper (7.9.26016): starting
13:24:46 (23456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A09_0.pdb
QB_A05_A09_0.xml
QB_A05_A09.inpcrd
QB_A05_A09_input.yaml
QB_A05_A09.pdb
QB_A05_A09.prmtop
QB_A05_A09_sys.xml
run.bat
run.sh
13:24:47 (23456): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:24:47 (23456): 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
16:39:21 (23456): C:/Windows/system32/cmd.exe exited; CPU time 10970.343750
16:39:21 (23456): 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: 175828147 bytes.
Dumping objects ->
{3835578} normal block at 0x000002650BDEECF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002650BDEE270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002650A196810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000002650A1967A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000002650A196730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000002650BE357D0, 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) : {3835490} normal block at 0x000002650A18F7B0, 8 bytes long.
 Data: <  &#204; e   > 00 00 CC 0B 65 02 00 00 
{3833951} normal block at 0x000002650A18F760, 8 bytes long.
 Data: <&#224;b&#233; e   > E0 62 E9 0B 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002650A1829A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002650A183A00, 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 0x000002650A197060, 16 bytes long.
 Data: <&#184;   e           > B8 81 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002650A197A60, 16 bytes long.
 Data: <    e           > 90 81 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002650A193320, 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 0x000002650A197560, 16 bytes long.
 Data: <h   e           > 68 81 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002650A197A10, 16 bytes long.
 Data: <@   e           > 40 81 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002650A196FC0, 16 bytes long.
 Data: <    e           > 18 81 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002650A197010, 16 bytes long.
 Data: <&#240;   e           > F0 80 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002650A196C00, 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 0x000002650A197AB0, 16 bytes long.
 Data: <&#232;%  e           > E8 25 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002650A1932C0, 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 0x000002650A197510, 16 bytes long.
 Data: <&#192;%  e           > C0 25 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002650A1976A0, 16 bytes long.
 Data: < %  e           > 98 25 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002650A1978D0, 16 bytes long.
 Data: <p%  e           > 70 25 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002650A1975B0, 16 bytes long.
 Data: <H%  e           > 48 25 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002650A197790, 16 bytes long.
 Data: < %  e           > 20 25 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002650A197240, 16 bytes long.
 Data: <&#248;$  e           > F8 24 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002650A192780, 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 0x000002650A197380, 16 bytes long.
 Data: <&#208;$  e           > D0 24 18 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002650A1824D0, 320 bytes long.
 Data: < s  e    '  e   > 80 73 19 0A 65 02 00 00 80 27 19 0A 65 02 00 00 
{271} normal block at 0x000002650A1979C0, 16 bytes long.
 Data: <&#208;   e           > D0 80 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002650A197D30, 16 bytes long.
 Data: <&#168;   e           > A8 80 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002650A192960, 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 0x000002650A1971F0, 16 bytes long.
 Data: <    e           > 80 80 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002650A1930E0, 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 0x000002650A197290, 16 bytes long.
 Data: <&#200;   e           > C8 7F 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002650A197920, 16 bytes long.
 Data: <&#160;   e           > A0 7F 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002650A197880, 16 bytes long.
 Data: <x   e           > 78 7F 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002650A197830, 16 bytes long.
 Data: <P   e           > 50 7F 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002650A1971A0, 16 bytes long.
 Data: <(   e           > 28 7F 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002650A197740, 16 bytes long.
 Data: <    e           > 00 7F 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002650A1970B0, 16 bytes long.
 Data: <&#208;i  e           > D0 69 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002650A1969D0, 40 bytes long.
 Data: <&#176;p  e   &#208;W&#227; e   > B0 70 19 0A 65 02 00 00 D0 57 E3 0B 65 02 00 00 
{257} normal block at 0x000002650A197150, 16 bytes long.
 Data: <&#224;~  e           > E0 7E 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002650A197100, 16 bytes long.
 Data: <&#184;~  e           > B8 7E 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002650A1928A0, 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 0x000002650A197970, 16 bytes long.
 Data: < ~  e           > 90 7E 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002650A197E90, 992 bytes long.
 Data: <py  e   &#160;(  e   > 70 79 19 0A 65 02 00 00 A0 28 19 0A 65 02 00 00 
{89} normal block at 0x000002650A193200, 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 0x000002650A18FA30, 16 bytes long.
 Data: < k  e           > 90 6B 19 0A 65 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002650A196B90, 40 bytes long.
 Data: <0&#250;  e    2  e   > 30 FA 18 0A 65 02 00 00 00 32 19 0A 65 02 00 00 
{66} normal block at 0x000002650A18FD50, 16 bytes long.
 Data: < &#234;&#198;&#207;&#246;           > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002650A18F710, 16 bytes long.
 Data: <@&#233;&#198;&#207;&#246;           > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002650A18F9E0, 16 bytes long.
 Data: <&#248;W&#195;&#207;&#246;           > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002650A18FCB0, 16 bytes long.
 Data: <&#216;W&#195;&#207;&#246;           > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002650A18F6C0, 16 bytes long.
 Data: <P &#195;&#207;&#246;           > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002650A18FC60, 16 bytes long.
 Data: <0 &#195;&#207;&#246;           > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002650A18F990, 16 bytes long.
 Data: <&#224; &#195;&#207;&#246;           > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002650A18F580, 16 bytes long.
 Data: <  &#195;&#207;&#246;           > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002650A18F8F0, 16 bytes long.
 Data: <p &#195;&#207;&#246;           > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002650A18F940, 16 bytes long.
 Data: < &#192;&#193;&#207;&#246;           > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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