Task 38613190

Name JNK1_A13_A12_r0_3-QUICO_ATM_OpenFF_JNK1-2-6-RND8240_0
Workunit 31565712
Created 16 Apr 2026, 16:49:32 UTC
Sent 16 Apr 2026, 16:49:36 UTC
Report deadline 21 Apr 2026, 16:49:36 UTC
Received 18 Apr 2026, 10:14:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 11 hours 16 min 28 sec
CPU time 8 hours 29 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,810.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 12.25 GB
Peak swap size 12.97 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
06:56:31 (45516): wrapper (7.9.26016): starting
06:56:31 (45516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A12_0.pdb
QB_A13_A12_0.xml
QB_A13_A12.inpcrd
QB_A13_A12_input.yaml
QB_A13_A12.pdb
QB_A13_A12.prmtop
QB_A13_A12_sys.xml
run.bat
run.sh
06:56:32 (45516): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:56:32 (45516): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\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 'D:\BOINCproject\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
18:12:32 (45516): C:/Windows/system32/cmd.exe exited; CPU time 30573.250000
18:12:32 (45516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 784312659 bytes.
Dumping objects ->
{3835684} normal block at 0x00000265774867D0, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835673} normal block at 0x0000026579541F60, 32 bytes long.
 Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835662} normal block at 0x0000026579541C00, 32 bytes long.
 Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A 
{3835651} normal block at 0x00000265795411E0, 32 bytes long.
 Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835640} normal block at 0x0000026579541600, 32 bytes long.
 Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70 
{3835609} normal block at 0x0000026577486ED0, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x000002657747F020, 8 bytes long.
 Data: <  @we   > 00 00 40 77 65 02 00 00 
{3834101} normal block at 0x000002657747F2F0, 8 bytes long.
 Data: < VUye   > D0 56 55 79 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000026577471C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000265774730C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x0000026577487ED0, 16 bytes long.
 Data: <  Hwe           > F8 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000026577487C00, 16 bytes long.
 Data: <  Hwe           > D0 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000265774811F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x0000026577488240, 16 bytes long.
 Data: <  Hwe           > A8 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000265774881A0, 16 bytes long.
 Data: <  Hwe           > 80 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026577487D90, 16 bytes long.
 Data: <X Hwe           > 58 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026577488510, 16 bytes long.
 Data: <0 Hwe           > 30 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026577486990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x0000026577487BB0, 16 bytes long.
 Data: <x Gwe           > 78 03 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026577480E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x00000265774877F0, 16 bytes long.
 Data: <P Gwe           > 50 03 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026577488150, 16 bytes long.
 Data: <( Gwe           > 28 03 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026577487B60, 16 bytes long.
 Data: <  Gwe           > 00 03 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026577488100, 16 bytes long.
 Data: <  Gwe           > D8 02 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026577487930, 16 bytes long.
 Data: <  Gwe           > B0 02 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026577488060, 16 bytes long.
 Data: <  Gwe           > 88 02 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026577481310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x0000026577488290, 16 bytes long.
 Data: <` Gwe           > 60 02 47 77 65 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026577470260, 320 bytes long.
 Data: <  Hwe     Hwe   > 90 82 48 77 65 02 00 00 10 13 48 77 65 02 00 00 
{287} normal block at 0x0000026577488420, 16 bytes long.
 Data: <  Hwe           > 10 88 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000265774883D0, 16 bytes long.
 Data: <  Hwe           > E8 87 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026577480F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x0000026577487700, 16 bytes long.
 Data: <  Hwe           > C0 87 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026577480C50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x0000026577487B10, 16 bytes long.
 Data: <  Hwe           > 08 87 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000265774877A0, 16 bytes long.
 Data: <  Hwe           > E0 86 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026577487F70, 16 bytes long.
 Data: <  Hwe           > B8 86 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026577488380, 16 bytes long.
 Data: <  Hwe           > 90 86 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000265774878E0, 16 bytes long.
 Data: <h Hwe           > 68 86 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026577487890, 16 bytes long.
 Data: <@ Hwe           > 40 86 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026577487FC0, 16 bytes long.
 Data: < jHwe           > 00 6A 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026577486A00, 40 bytes long.
 Data: <  Hwe    nHwe   > C0 7F 48 77 65 02 00 00 D0 6E 48 77 65 02 00 00 
{273} normal block at 0x00000265774881F0, 16 bytes long.
 Data: <  Hwe           > 20 86 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026577487660, 16 bytes long.
 Data: <  Hwe           > F8 85 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000265774810D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x0000026577487A70, 16 bytes long.
 Data: <  Hwe           > D0 85 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000265774885D0, 992 bytes long.
 Data: <pzHwe     Hwe   > 70 7A 48 77 65 02 00 00 D0 10 48 77 65 02 00 00 
{105} normal block at 0x00000265774814F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x000002657747EAD0, 16 bytes long.
 Data: < lHwe           > A0 6C 48 77 65 02 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000026577486CA0, 40 bytes long.
 Data: <  Gwe     Hwe   > D0 EA 47 77 65 02 00 00 F0 14 48 77 65 02 00 00 
{80} normal block at 0x000002657747EBC0, 16 bytes long.
 Data: <                > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002657747F430, 16 bytes long.
 Data: <@               > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002657747F3E0, 16 bytes long.
 Data: < W              > F8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002657747EF30, 16 bytes long.
 Data: < W              > D8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002657747EEE0, 16 bytes long.
 Data: <P               > 50 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002657747F200, 16 bytes long.
 Data: <0               > 30 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002657747E8A0, 16 bytes long.
 Data: <                > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002657747EB70, 16 bytes long.
 Data: <                > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002657747F6B0, 16 bytes long.
 Data: <p               > 70 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002657747EF80, 16 bytes long.
 Data: <                > 18 C0 F6 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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