Task 38627524

Name JNK1_RE_A16_A09_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND9073_1
Workunit 31577033
Created 24 Apr 2026, 12:10:42 UTC
Sent 24 Apr 2026, 12:17:03 UTC
Report deadline 29 Apr 2026, 12:17:03 UTC
Received 24 Apr 2026, 22:07:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 4 hours 5 min 48 sec
CPU time 3 hours 29 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.57 MB
Peak swap size 19.18 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:01:53 (57060): wrapper (7.9.26016): starting
20:01:53 (57060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A09_0.pdb
QB_A16_A09_0.xml
QB_A16_A09.inpcrd
QB_A16_A09_input.yaml
QB_A16_A09.pdb
QB_A16_A09.prmtop
QB_A16_A09_sys.xml
run.bat
run.sh
20:01:54 (57060): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:54 (57060): 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\6\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\6\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
00:06:56 (57060): C:/Windows/system32/cmd.exe exited; CPU time 12578.140625
00:06:56 (57060): 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: 276143029 bytes.
Dumping objects ->
{3835240} normal block at 0x00000147F34BC7B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000147F34BC120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000147F3495D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x00000147F3495CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000147F3495C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000147F539AE90, 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) : {3835152} normal block at 0x00000147F348E200, 8 bytes long.
 Data: <  E&#243;G   > 00 00 45 F3 47 01 00 00 
{3833949} normal block at 0x00000147F348E750, 8 bytes long.
 Data: <&#224;&#213;G&#243;G   > E0 D5 47 F3 47 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000147F34817A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000147F3482F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000147F3496AE0, 16 bytes long.
 Data: <&#168;uI&#243;G           > A8 75 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000147F3496BD0, 16 bytes long.
 Data: < uI&#243;G           > 80 75 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000147F3491A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000147F3496770, 16 bytes long.
 Data: <XuI&#243;G           > 58 75 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000147F34971C0, 16 bytes long.
 Data: <0uI&#243;G           > 30 75 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000147F3497170, 16 bytes long.
 Data: < uI&#243;G           > 08 75 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000147F3496A40, 16 bytes long.
 Data: <&#224;tI&#243;G           > E0 74 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000147F3495F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000147F3497030, 16 bytes long.
 Data: <&#232; I&#243;G           > E8 15 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000147F3492130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000147F3497120, 16 bytes long.
 Data: <&#192; I&#243;G           > C0 15 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000147F34967C0, 16 bytes long.
 Data: <  I&#243;G           > 98 15 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000147F3496F90, 16 bytes long.
 Data: <p I&#243;G           > 70 15 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000147F3496860, 16 bytes long.
 Data: <H I&#243;G           > 48 15 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000147F3496C70, 16 bytes long.
 Data: <  I&#243;G           > 20 15 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000147F3496FE0, 16 bytes long.
 Data: <&#248; I&#243;G           > F8 14 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000147F3491FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000147F3496EF0, 16 bytes long.
 Data: <&#208; I&#243;G           > D0 14 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000147F34914D0, 320 bytes long.
 Data: <&#240;nI&#243;G   &#176; I&#243;G   > F0 6E 49 F3 47 01 00 00 B0 1F 49 F3 47 01 00 00 
{270} normal block at 0x00000147F34970D0, 16 bytes long.
 Data: <&#192;tI&#243;G           > C0 74 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000147F3496E50, 16 bytes long.
 Data: < tI&#243;G           > 98 74 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000147F3492490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000147F3496EA0, 16 bytes long.
 Data: <ptI&#243;G           > 70 74 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000147F34918F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000147F3496720, 16 bytes long.
 Data: <&#184;sI&#243;G           > B8 73 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000147F3496310, 16 bytes long.
 Data: < sI&#243;G           > 90 73 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000147F3496E00, 16 bytes long.
 Data: <hsI&#243;G           > 68 73 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000147F3496F40, 16 bytes long.
 Data: <@sI&#243;G           > 40 73 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000147F3496B30, 16 bytes long.
 Data: < sI&#243;G           > 18 73 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000147F34966D0, 16 bytes long.
 Data: <&#240;rI&#243;G           > F0 72 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000147F3496950, 16 bytes long.
 Data: < [I&#243;G           > 90 5B 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000147F3495B90, 40 bytes long.
 Data: <PiI&#243;G    &#174;9&#245;G   > 50 69 49 F3 47 01 00 00 90 AE 39 F5 47 01 00 00 
{256} normal block at 0x00000147F34965E0, 16 bytes long.
 Data: <&#208;rI&#243;G           > D0 72 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000147F3496630, 16 bytes long.
 Data: <&#168;rI&#243;G           > A8 72 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000147F3491E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000147F3497080, 16 bytes long.
 Data: < rI&#243;G           > 80 72 49 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000147F3497280, 992 bytes long.
 Data: < pI&#243;G   0 I&#243;G   > 80 70 49 F3 47 01 00 00 30 1E 49 F3 47 01 00 00 
{88} normal block at 0x00000147F3491CB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000147F348E480, 16 bytes long.
 Data: < &#191;G&#243;G           > 80 BF 47 F3 47 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000147F347BF80, 40 bytes long.
 Data: < &#228;H&#243;G   &#176; I&#243;G   > 80 E4 48 F3 47 01 00 00 B0 1C 49 F3 47 01 00 00 
{65} normal block at 0x00000147F348E840, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000147F348DF80, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000147F348E3E0, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000147F348ECA0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000147F348E610, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000147F348E980, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000147F348E890, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000147F348E110, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000147F348E9D0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000147F348E0C0, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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