Task 38630603

Name JNK1_RE_A15_A20_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-2-6-RND3206_0
Workunit 31579849
Created 25 Apr 2026, 14:42:49 UTC
Sent 25 Apr 2026, 14:42:59 UTC
Report deadline 30 Apr 2026, 14:42:59 UTC
Received 26 Apr 2026, 14:17:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 28 min 39 sec
CPU time 3 hours 14 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.13 MB
Peak swap size 8.47 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:48:31 (32864): wrapper (7.9.26016): starting
12:48:31 (32864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A20_0.pdb
QB_A15_A20_0.xml
QB_A15_A20.inpcrd
QB_A15_A20_input.yaml
QB_A15_A20.pdb
QB_A15_A20.prmtop
QB_A15_A20_sys.xml
run.bat
run.sh
12:48:32 (32864): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:48:32 (32864): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
16:16:37 (32864): C:/Windows/system32/cmd.exe exited; CPU time 11657.765625
16:16:37 (32864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 216860033 bytes.
Dumping objects ->
{3835280} normal block at 0x0000019F6CADCB60, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x0000019F6CADD1F0, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x0000019F6AC95350, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x0000019F6AC952E0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x0000019F6AC95190, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x0000019F6CB2B520, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x0000019F6CB3E700, 102 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) : {3835191} normal block at 0x0000019F6AC8DDC0, 8 bytes long.
 Data: <   k&#159;   > 00 00 14 6B 9F 01 00 00 
{3834568} normal block at 0x0000019F6CB3F570, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000019F6AC8E040, 8 bytes long.
 Data: <&#192;D&#187;l&#159;   > C0 44 BB 6C 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019F6AC80ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019F6AC81F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019F6AC96850, 16 bytes long.
 Data: <xm&#201;j&#159;           > 78 6D C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019F6AC95BD0, 16 bytes long.
 Data: <Pm&#201;j&#159;           > 50 6D C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F6AC8FD80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019F6AC95E50, 16 bytes long.
 Data: <(m&#201;j&#159;           > 28 6D C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019F6AC96170, 16 bytes long.
 Data: < m&#201;j&#159;           > 00 6D C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F6AC95B80, 16 bytes long.
 Data: <&#216;l&#201;j&#159;           > D8 6C C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F6AC96120, 16 bytes long.
 Data: <&#176;l&#201;j&#159;           > B0 6C C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F6AC95270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019F6AC966C0, 16 bytes long.
 Data: <&#216;	&#200;j&#159;           > D8 09 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F6AC901A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019F6AC96620, 16 bytes long.
 Data: <&#176;	&#200;j&#159;           > B0 09 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F6AC96260, 16 bytes long.
 Data: < 	&#200;j&#159;           > 88 09 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F6AC95E00, 16 bytes long.
 Data: <`	&#200;j&#159;           > 60 09 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019F6AC95EA0, 16 bytes long.
 Data: <8	&#200;j&#159;           > 38 09 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F6AC95B30, 16 bytes long.
 Data: < 	&#200;j&#159;           > 10 09 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F6AC95FE0, 16 bytes long.
 Data: <&#232; &#200;j&#159;           > E8 08 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F6AC90560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019F6AC965D0, 16 bytes long.
 Data: <&#192; &#200;j&#159;           > C0 08 C8 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F6AC808C0, 320 bytes long.
 Data: <&#208;e&#201;j&#159;   ` &#201;j&#159;   > D0 65 C9 6A 9F 01 00 00 60 05 C9 6A 9F 01 00 00 
{277} normal block at 0x0000019F6AC96990, 16 bytes long.
 Data: < l&#201;j&#159;           > 90 6C C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F6AC963F0, 16 bytes long.
 Data: <hl&#201;j&#159;           > 68 6C C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F6AC8F960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019F6AC969E0, 16 bytes long.
 Data: <@l&#201;j&#159;           > 40 6C C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019F6AC90320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019F6AC95F90, 16 bytes long.
 Data: < k&#201;j&#159;           > 88 6B C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019F6AC961C0, 16 bytes long.
 Data: <`k&#201;j&#159;           > 60 6B C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F6AC96940, 16 bytes long.
 Data: <8k&#201;j&#159;           > 38 6B C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F6AC96580, 16 bytes long.
 Data: < k&#201;j&#159;           > 10 6B C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F6AC95D10, 16 bytes long.
 Data: <&#232;j&#201;j&#159;           > E8 6A C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F6AC95EF0, 16 bytes long.
 Data: <&#192;j&#201;j&#159;           > C0 6A C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F6AC95F40, 16 bytes long.
 Data: <`O&#201;j&#159;           > 60 4F C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F6AC94F60, 40 bytes long.
 Data: <@_&#201;j&#159;    &#181;&#178;l&#159;   > 40 5F C9 6A 9F 01 00 00 20 B5 B2 6C 9F 01 00 00 
{263} normal block at 0x0000019F6AC960D0, 16 bytes long.
 Data: <&#160;j&#201;j&#159;           > A0 6A C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019F6AC95DB0, 16 bytes long.
 Data: <xj&#201;j&#159;           > 78 6A C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F6AC8FC60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019F6AC95CC0, 16 bytes long.
 Data: <Pj&#201;j&#159;           > 50 6A C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019F6AC96A50, 992 bytes long.
 Data: <&#192;\&#201;j&#159;   `&#252;&#200;j&#159;   > C0 5C C9 6A 9F 01 00 00 60 FC C8 6A 9F 01 00 00 
{95} normal block at 0x0000019F6AC90080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019F6AC8DCD0, 16 bytes long.
 Data: <  &#201;j&#159;           > 20 0F C9 6A 9F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019F6AC90F20, 40 bytes long.
 Data: <&#208;&#220;&#200;j&#159;     &#201;j&#159;   > D0 DC C8 6A 9F 01 00 00 80 00 C9 6A 9F 01 00 00 
{72} normal block at 0x0000019F6AC8E130, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019F6AC8E2C0, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019F6AC8D550, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019F6AC8DAA0, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019F6AC8E1D0, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F6AC8DFF0, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F6AC8DF00, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F6AC8E270, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F6AC8E0E0, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F6AC8E220, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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