Task 38637567

Name JNK1_RE_A19_A20_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-5-6-RND0894_1
Workunit 31585539
Created 29 Apr 2026, 18:00:07 UTC
Sent 29 Apr 2026, 18:00:36 UTC
Report deadline 4 May 2026, 18:00:36 UTC
Received 30 Apr 2026, 20:05:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 16 hours 27 min 19 sec
CPU time 16 hours 27 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.04 MB
Peak swap size 12.82 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:54:33 (27760): wrapper (7.9.26016): starting
05:54:33 (27760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A20_0.pdb
QB_A19_A20_0.xml
QB_A19_A20.inpcrd
QB_A19_A20_input.yaml
QB_A19_A20.pdb
QB_A19_A20.prmtop
QB_A19_A20_sys.xml
run.bat
run.sh
05:54:35 (27760): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:54:35 (27760): 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 'E:\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 'E:\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
22:04:48 (27760): C:/Windows/system32/cmd.exe exited; CPU time 59239.312500
22:04:48 (27760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 803874211 bytes.
Dumping objects ->
{3835314} normal block at 0x000001289BB74D20, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x000001289D8C6BB0, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x000001289D8C66D0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x000001289D8C6D30, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x000001289D8C6970, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x000001289BB74C40, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x000001289D88C780, 100 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) : {3835225} normal block at 0x000001289BB6D900, 8 bytes long.
 Data: <   &#156;(   > 00 00 11 9C 28 01 00 00 
{3834578} normal block at 0x000001289D88BCE0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001289BB6D8B0, 8 bytes long.
 Data: < j  (   > 80 6A 8D 9D 28 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001289BB613D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001289BB62740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001289BB76140, 16 bytes long.
 Data: < h&#183;&#155;(           > 98 68 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001289BB75C40, 16 bytes long.
 Data: <ph&#183;&#155;(           > 70 68 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001289BB70F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001289BB75920, 16 bytes long.
 Data: <Hh&#183;&#155;(           > 48 68 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001289BB76410, 16 bytes long.
 Data: < h&#183;&#155;(           > 20 68 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001289BB75B00, 16 bytes long.
 Data: <&#248;g&#183;&#155;(           > F8 67 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001289BB75DD0, 16 bytes long.
 Data: <&#208;g&#183;&#155;(           > D0 67 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001289BB74770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001289BB760A0, 16 bytes long.
 Data: <(&#197;&#181;&#155;(           > 28 C5 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001289BB70EF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001289BB76050, 16 bytes long.
 Data: < &#197;&#181;&#155;(           > 00 C5 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001289BB75D80, 16 bytes long.
 Data: <&#216;&#196;&#181;&#155;(           > D8 C4 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001289BB758D0, 16 bytes long.
 Data: <&#176;&#196;&#181;&#155;(           > B0 C4 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001289BB760F0, 16 bytes long.
 Data: < &#196;&#181;&#155;(           > 88 C4 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001289BB76370, 16 bytes long.
 Data: <`&#196;&#181;&#155;(           > 60 C4 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001289BB756A0, 16 bytes long.
 Data: <8&#196;&#181;&#155;(           > 38 C4 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001289BB70E30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001289BB75970, 16 bytes long.
 Data: < &#196;&#181;&#155;(           > 10 C4 B5 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001289BB5C410, 320 bytes long.
 Data: <pY&#183;&#155;(   0 &#183;&#155;(   > 70 59 B7 9B 28 01 00 00 30 0E B7 9B 28 01 00 00 
{274} normal block at 0x000001289BB755B0, 16 bytes long.
 Data: <&#176;g&#183;&#155;(           > B0 67 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001289BB76000, 16 bytes long.
 Data: < g&#183;&#155;(           > 88 67 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001289BB70D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001289BB75BA0, 16 bytes long.
 Data: <`g&#183;&#155;(           > 60 67 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001289BB71250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001289BB75E20, 16 bytes long.
 Data: <&#168;f&#183;&#155;(           > A8 66 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001289BB757E0, 16 bytes long.
 Data: < f&#183;&#155;(           > 80 66 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001289BB763C0, 16 bytes long.
 Data: <Xf&#183;&#155;(           > 58 66 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001289BB76500, 16 bytes long.
 Data: <0f&#183;&#155;(           > 30 66 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001289BB76280, 16 bytes long.
 Data: < f&#183;&#155;(           > 08 66 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001289BB76320, 16 bytes long.
 Data: <&#224;e&#183;&#155;(           > E0 65 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001289BB762D0, 16 bytes long.
 Data: < J&#183;&#155;(           > 80 4A B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001289BB74A80, 40 bytes long.
 Data: <&#208;b&#183;&#155;(   @L&#183;&#155;(   > D0 62 B7 9B 28 01 00 00 40 4C B7 9B 28 01 00 00 
{260} normal block at 0x000001289BB75A60, 16 bytes long.
 Data: <&#192;e&#183;&#155;(           > C0 65 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001289BB75880, 16 bytes long.
 Data: < e&#183;&#155;(           > 98 65 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001289BB715B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001289BB75830, 16 bytes long.
 Data: <pe&#183;&#155;(           > 70 65 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001289BB76570, 992 bytes long.
 Data: <0X&#183;&#155;(   &#176; &#183;&#155;(   > 30 58 B7 9B 28 01 00 00 B0 15 B7 9B 28 01 00 00 
{92} normal block at 0x000001289BB70BF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001289BB6D770, 16 bytes long.
 Data: <p &#183;&#155;(           > 70 06 B7 9B 28 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001289BB70670, 40 bytes long.
 Data: <p&#215;&#182;&#155;(   &#240; &#183;&#155;(   > 70 D7 B6 9B 28 01 00 00 F0 0B B7 9B 28 01 00 00 
{69} normal block at 0x000001289BB6D950, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001289BB6D450, 16 bytes long.
 Data: <@&#233;&#232;;&#247;           > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001289BB6D630, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001289BB6D860, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001289BB6DC70, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001289BB6D4F0, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001289BB6CFF0, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001289BB6DB30, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001289BB6DBD0, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001289BB6DC20, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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