Task 38617616

Name JNK1_A10_A09_r0_2-QUICO_ATM_OpenFF_JNK1-4-6-RND2670_2
Workunit 31569233
Created 18 Apr 2026, 5:54:21 UTC
Sent 18 Apr 2026, 5:54:42 UTC
Report deadline 23 Apr 2026, 5:54:42 UTC
Received 18 Apr 2026, 20:12:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629941
Run time 5 hours 18 min 50 sec
CPU time 5 hours 13 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,401.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.62 MB
Peak swap size 8.37 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:54:03 (28240): wrapper (7.9.26016): starting
16:54:03 (28240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
16:54:04 (28240): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:54:04 (28240): 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
22:12:14 (28240): C:/Windows/system32/cmd.exe exited; CPU time 18838.515625
22:12:14 (28240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 355117233 bytes.
Dumping objects ->
{3835454} normal block at 0x000001ABE86512C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x000001ABE8650A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835432} normal block at 0x000001ABE8651090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835421} normal block at 0x000001ABE8650990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835410} normal block at 0x000001ABE8650920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835379} normal block at 0x000001ABE87448A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835368} normal block at 0x000001ABE698FDA0, 140 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) : {3835365} normal block at 0x000001ABE693D230, 8 bytes long.
 Data: <  &#240;&#230;&#171;   > 00 00 F0 E6 AB 01 00 00 
{3834647} normal block at 0x000001ABE698E130, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001ABE693CF60, 8 bytes long.
 Data: <&#240;&#213;&#146;&#230;&#171;   > F0 D5 92 E6 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001ABE6931020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ABE6931800, 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 0x000001ABE6945F10, 16 bytes long.
 Data: <(e&#148;&#230;&#171;           > 28 65 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ABE6945560, 16 bytes long.
 Data: < e&#148;&#230;&#171;           > 00 65 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ABE6940F80, 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 0x000001ABE6945920, 16 bytes long.
 Data: <&#216;d&#148;&#230;&#171;           > D8 64 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ABE69454C0, 16 bytes long.
 Data: <&#176;d&#148;&#230;&#171;           > B0 64 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ABE6945A60, 16 bytes long.
 Data: < d&#148;&#230;&#171;           > 88 64 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ABE6945F60, 16 bytes long.
 Data: <`d&#148;&#230;&#171;           > 60 64 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ABE693F790, 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 0x000001ABE6945BF0, 16 bytes long.
 Data: <H&#241;&#146;&#230;&#171;           > 48 F1 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ABE69406E0, 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 0x000001ABE6945CE0, 16 bytes long.
 Data: < &#241;&#146;&#230;&#171;           > 20 F1 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ABE6945650, 16 bytes long.
 Data: <&#248;&#240;&#146;&#230;&#171;           > F8 F0 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ABE6945AB0, 16 bytes long.
 Data: <&#208;&#240;&#146;&#230;&#171;           > D0 F0 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ABE6945D80, 16 bytes long.
 Data: <&#168;&#240;&#146;&#230;&#171;           > A8 F0 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ABE6945880, 16 bytes long.
 Data: < &#240;&#146;&#230;&#171;           > 80 F0 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ABE6945790, 16 bytes long.
 Data: <X&#240;&#146;&#230;&#171;           > 58 F0 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ABE6941220, 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 0x000001ABE6945830, 16 bytes long.
 Data: <0&#240;&#146;&#230;&#171;           > 30 F0 92 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ABE692F030, 320 bytes long.
 Data: <0X&#148;&#230;&#171;     &#148;&#230;&#171;   > 30 58 94 E6 AB 01 00 00 20 12 94 E6 AB 01 00 00 
{271} normal block at 0x000001ABE6945E20, 16 bytes long.
 Data: <@d&#148;&#230;&#171;           > 40 64 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ABE6945330, 16 bytes long.
 Data: < d&#148;&#230;&#171;           > 18 64 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ABE6940EC0, 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 0x000001ABE6946140, 16 bytes long.
 Data: <&#240;c&#148;&#230;&#171;           > F0 63 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABE6940B60, 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 0x000001ABE6945B50, 16 bytes long.
 Data: <8c&#148;&#230;&#171;           > 38 63 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABE69457E0, 16 bytes long.
 Data: < c&#148;&#230;&#171;           > 10 63 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ABE69453D0, 16 bytes long.
 Data: <&#232;b&#148;&#230;&#171;           > E8 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ABE6945740, 16 bytes long.
 Data: <&#192;b&#148;&#230;&#171;           > C0 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ABE6945290, 16 bytes long.
 Data: < b&#148;&#230;&#171;           > 98 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ABE6945510, 16 bytes long.
 Data: <pb&#148;&#230;&#171;           > 70 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ABE69459C0, 16 bytes long.
 Data: <&#176;&#246;&#147;&#230;&#171;           > B0 F6 93 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ABE693F6B0, 40 bytes long.
 Data: <&#192;Y&#148;&#230;&#171;   &#160;Ht&#232;&#171;   > C0 59 94 E6 AB 01 00 00 A0 48 74 E8 AB 01 00 00 
{257} normal block at 0x000001ABE6945B00, 16 bytes long.
 Data: <Pb&#148;&#230;&#171;           > 50 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ABE6945970, 16 bytes long.
 Data: <(b&#148;&#230;&#171;           > 28 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ABE6940E60, 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 0x000001ABE69456F0, 16 bytes long.
 Data: < b&#148;&#230;&#171;           > 00 62 94 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001ABE6946200, 992 bytes long.
 Data: <&#240;V&#148;&#230;&#171;   ` &#148;&#230;&#171;   > F0 56 94 E6 AB 01 00 00 60 0E 94 E6 AB 01 00 00 
{89} normal block at 0x000001ABE69410A0, 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 0x000001ABE693D500, 16 bytes long.
 Data: < &#247;&#147;&#230;&#171;           > 20 F7 93 E6 AB 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001ABE693F720, 40 bytes long.
 Data: < &#213;&#147;&#230;&#171;   &#160; &#148;&#230;&#171;   > 00 D5 93 E6 AB 01 00 00 A0 10 94 E6 AB 01 00 00 
{66} normal block at 0x000001ABE693DEB0, 16 bytes long.
 Data: < &#234; &#239;&#246;           > 80 EA 9D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ABE693DAF0, 16 bytes long.
 Data: <@&#233; &#239;&#246;           > 40 E9 9D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ABE693CFB0, 16 bytes long.
 Data: <&#248;W&#154;&#239;&#246;           > F8 57 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ABE693D5F0, 16 bytes long.
 Data: <&#216;W&#154;&#239;&#246;           > D8 57 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ABE693DCD0, 16 bytes long.
 Data: <P &#154;&#239;&#246;           > 50 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ABE693D460, 16 bytes long.
 Data: <0 &#154;&#239;&#246;           > 30 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ABE693DC30, 16 bytes long.
 Data: <&#224; &#154;&#239;&#246;           > E0 02 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ABE693DC80, 16 bytes long.
 Data: <  &#154;&#239;&#246;           > 10 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ABE693D410, 16 bytes long.
 Data: <p &#154;&#239;&#246;           > 70 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ABE693DAA0, 16 bytes long.
 Data: < &#192; &#239;&#246;           > 18 C0 98 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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