Task 38618133

Name JNK1_A13_A12_r0_3-QUICO_ATM_OpenFF_JNK1-3-6-RND8240_0
Workunit 31569677
Created 18 Apr 2026, 10:14:32 UTC
Sent 18 Apr 2026, 10:14:36 UTC
Report deadline 23 Apr 2026, 10:14:36 UTC
Received 20 Apr 2026, 8:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 12 hours 25 min 38 sec
CPU time 9 hours 39 min 40 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 12.09 GB
Peak swap size 12.96 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
21:04:11 (48764): wrapper (7.9.26016): starting
21:04:11 (48764): 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
21:04:13 (48764): Library/usr/bin/tar.exe exited; CPU time 0.046875
21:04:13 (48764): 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\2\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\2\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
09:29:16 (48764): C:/Windows/system32/cmd.exe exited; CPU time 34780.093750
09:29:16 (48764): 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: 970821181 bytes.
Dumping objects ->
{3835684} normal block at 0x0000024031D76DD0, 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 0x0000024033E93D40, 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 0x0000024033E937A0, 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 0x0000024033E93F20, 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 0x0000024033E93860, 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 0x0000024031D76C10, 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 0x0000024031D6F720, 8 bytes long.
 Data: <   1@   > 00 00 D4 31 40 02 00 00 
{3834101} normal block at 0x0000024031D6EA50, 8 bytes long.
 Data: <P  1@   > 50 E8 D5 31 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000024031D61DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000024031D634E0, 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 0x0000024031D77D10, 16 bytes long.
 Data: <   1@           > B8 89 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000024031D77EF0, 16 bytes long.
 Data: <   1@           > 90 89 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000024031D71340, 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 0x0000024031D77CC0, 16 bytes long.
 Data: <h  1@           > 68 89 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000024031D77860, 16 bytes long.
 Data: <@  1@           > 40 89 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000024031D780D0, 16 bytes long.
 Data: <   1@           > 18 89 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024031D77AE0, 16 bytes long.
 Data: <   1@           > F0 88 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024031D76C80, 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 0x0000024031D78530, 16 bytes long.
 Data: <   1@           > B8 07 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024031D71820, 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 0x0000024031D77E50, 16 bytes long.
 Data: <   1@           > 90 07 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024031D77B80, 16 bytes long.
 Data: <h  1@           > 68 07 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024031D78080, 16 bytes long.
 Data: <@  1@           > 40 07 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024031D77EA0, 16 bytes long.
 Data: <   1@           > 18 07 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024031D781C0, 16 bytes long.
 Data: <   1@           > F0 06 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024031D77C20, 16 bytes long.
 Data: <   1@           > C8 06 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024031D71B80, 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 0x0000024031D77900, 16 bytes long.
 Data: <   1@           > A0 06 D6 31 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024031D606A0, 320 bytes long.
 Data: < y 1@      1@   > 00 79 D7 31 40 02 00 00 80 1B D7 31 40 02 00 00 
{287} normal block at 0x0000024031D77A90, 16 bytes long.
 Data: <   1@           > D0 88 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024031D77B30, 16 bytes long.
 Data: <   1@           > A8 88 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024031D71460, 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 0x0000024031D77810, 16 bytes long.
 Data: <   1@           > 80 88 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024031D717C0, 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 0x0000024031D779F0, 16 bytes long.
 Data: <   1@           > C8 87 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024031D78120, 16 bytes long.
 Data: <   1@           > A0 87 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024031D78300, 16 bytes long.
 Data: <x  1@           > 78 87 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024031D777C0, 16 bytes long.
 Data: <P  1@           > 50 87 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024031D77D60, 16 bytes long.
 Data: <(  1@           > 28 87 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024031D77770, 16 bytes long.
 Data: <   1@           > 00 87 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024031D78030, 16 bytes long.
 Data: < o 1@           > 90 6F D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024031D76F90, 40 bytes long.
 Data: <0  1@    l 1@   > 30 80 D7 31 40 02 00 00 10 6C D7 31 40 02 00 00 
{273} normal block at 0x0000024031D785D0, 16 bytes long.
 Data: <   1@           > E0 86 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024031D78210, 16 bytes long.
 Data: <   1@           > B8 86 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024031D71580, 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 0x0000024031D77F90, 16 bytes long.
 Data: <   1@           > 90 86 D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024031D78690, 992 bytes long.
 Data: <   1@      1@   > 90 7F D7 31 40 02 00 00 80 15 D7 31 40 02 00 00 
{105} normal block at 0x0000024031D70E60, 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 0x0000024031D6F0E0, 16 bytes long.
 Data: < j 1@           > C0 6A D7 31 40 02 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000024031D76AC0, 40 bytes long.
 Data: <   1@   `  1@   > E0 F0 D6 31 40 02 00 00 60 0E D7 31 40 02 00 00 
{80} normal block at 0x0000024031D6F630, 16 bytes long.
 Data: <                > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000024031D6ECD0, 16 bytes long.
 Data: <@               > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000024031D6EB40, 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 0x0000024031D6F590, 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 0x0000024031D6F6D0, 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 0x0000024031D6F1D0, 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 0x0000024031D6ED70, 16 bytes long.
 Data: <                > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024031D6F9A0, 16 bytes long.
 Data: <                > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024031D6EF50, 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 0x0000024031D6F900, 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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