Task 38600240

Name JNK1_A17_A21_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND8179_2
Workunit 31553784
Created 9 Apr 2026, 1:33:56 UTC
Sent 9 Apr 2026, 1:34:01 UTC
Report deadline 14 Apr 2026, 1:34:01 UTC
Received 9 Apr 2026, 4:58:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 3 hours 3 min 42 sec
CPU time 2 hours 57 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.86 MB
Peak swap size 7.01 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:52:30 (30300): wrapper (7.9.26016): starting
21:52:30 (30300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
21:52:31 (30300): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:52:31 (30300): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:55:23 (30300): C:/Windows/system32/cmd.exe exited; CPU time 10664.031250
00:55:23 (30300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 190886489 bytes.
Dumping objects ->
{3835577} normal block at 0x0000019F0AC38330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x0000019F0AC39130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000019F0AC382C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x0000019F0AC38720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x0000019F08FEF500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x0000019F0AC4B1F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835489} normal block at 0x0000019F08FECE20, 8 bytes long.
 Data: <    &#159;   > 00 00 98 0A 9F 01 00 00 
{3833951} normal block at 0x0000019F08FECF60, 8 bytes long.
 Data: <&#160;&#229; 	&#159;   > A0 E5 0C 09 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019F08FE18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F08FDE5A0, 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 0x0000019F08FF5F60, 16 bytes long.
 Data: <Xg&#255; &#159;           > 58 67 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F08FF6050, 16 bytes long.
 Data: <0g&#255; &#159;           > 30 67 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F08FF0990, 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 0x0000019F08FF5E70, 16 bytes long.
 Data: < g&#255; &#159;           > 08 67 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F08FF6320, 16 bytes long.
 Data: <&#224;f&#255; &#159;           > E0 66 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019F08FF62D0, 16 bytes long.
 Data: <&#184;f&#255; &#159;           > B8 66 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F08FF5A60, 16 bytes long.
 Data: < f&#255; &#159;           > 90 66 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F08FEF180, 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 0x0000019F08FF5A10, 16 bytes long.
 Data: <8 &#254; &#159;           > 38 16 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F08FF10B0, 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 0x0000019F08FF59C0, 16 bytes long.
 Data: <  &#254; &#159;           > 10 16 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F08FF5E20, 16 bytes long.
 Data: <&#232; &#254; &#159;           > E8 15 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F08FF5DD0, 16 bytes long.
 Data: <&#192; &#254; &#159;           > C0 15 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F08FF5970, 16 bytes long.
 Data: <  &#254; &#159;           > 98 15 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F08FF61E0, 16 bytes long.
 Data: <p &#254; &#159;           > 70 15 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F08FF5D80, 16 bytes long.
 Data: <H &#254; &#159;           > 48 15 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F08FF0810, 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 0x0000019F08FF5920, 16 bytes long.
 Data: <  &#254; &#159;           > 20 15 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F08FE1520, 320 bytes long.
 Data: < Y&#255; &#159;     &#255; &#159;   > 20 59 FF 08 9F 01 00 00 10 08 FF 08 9F 01 00 00 
{271} normal block at 0x0000019F08FF5CE0, 16 bytes long.
 Data: <pf&#255; &#159;           > 70 66 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F08FF5650, 16 bytes long.
 Data: <Hf&#255; &#159;           > 48 66 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F08FF11D0, 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 0x0000019F08FF5470, 16 bytes long.
 Data: < f&#255; &#159;           > 20 66 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F08FF0A50, 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 0x0000019F08FF6370, 16 bytes long.
 Data: <he&#255; &#159;           > 68 65 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F08FF58D0, 16 bytes long.
 Data: <@e&#255; &#159;           > 40 65 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F08FF5F10, 16 bytes long.
 Data: < e&#255; &#159;           > 18 65 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019F08FF5AB0, 16 bytes long.
 Data: <&#240;d&#255; &#159;           > F0 64 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019F08FF5D30, 16 bytes long.
 Data: <&#200;d&#255; &#159;           > C8 64 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F08FF5880, 16 bytes long.
 Data: <&#160;d&#255; &#159;           > A0 64 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019F08FF57E0, 16 bytes long.
 Data: <0&#247;&#254; &#159;           > 30 F7 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F08FEF730, 40 bytes long.
 Data: <&#224;W&#255; &#159;   &#240;&#177;&#196; &#159;   > E0 57 FF 08 9F 01 00 00 F0 B1 C4 0A 9F 01 00 00 
{257} normal block at 0x0000019F08FF5C90, 16 bytes long.
 Data: < d&#255; &#159;           > 80 64 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019F08FF5510, 16 bytes long.
 Data: <Xd&#255; &#159;           > 58 64 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019F08FF1470, 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 0x0000019F08FF5C40, 16 bytes long.
 Data: <0d&#255; &#159;           > 30 64 FF 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019F08FF6430, 992 bytes long.
 Data: <@\&#255; &#159;   p &#255; &#159;   > 40 5C FF 08 9F 01 00 00 70 14 FF 08 9F 01 00 00 
{89} normal block at 0x0000019F08FF08D0, 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 0x0000019F08FED370, 16 bytes long.
 Data: < &#241;&#254; &#159;           > 10 F1 FE 08 9F 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000019F08FEF110, 40 bytes long.
 Data: <p&#211;&#254; &#159;   &#208; &#255; &#159;   > 70 D3 FE 08 9F 01 00 00 D0 08 FF 08 9F 01 00 00 
{66} normal block at 0x0000019F08FECF10, 16 bytes long.
 Data: < &#234;7A&#246;           > 80 EA 37 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F08FED0A0, 16 bytes long.
 Data: <@&#233;7A&#246;           > 40 E9 37 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F08FED5F0, 16 bytes long.
 Data: <&#248;W4A&#246;           > F8 57 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F08FED320, 16 bytes long.
 Data: <&#216;W4A&#246;           > D8 57 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F08FECEC0, 16 bytes long.
 Data: <P 4A&#246;           > 50 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019F08FECE70, 16 bytes long.
 Data: <0 4A&#246;           > 30 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019F08FED000, 16 bytes long.
 Data: <&#224; 4A&#246;           > E0 02 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019F08FED5A0, 16 bytes long.
 Data: <  4A&#246;           > 10 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019F08FED9B0, 16 bytes long.
 Data: <p 4A&#246;           > 70 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019F08FED230, 16 bytes long.
 Data: < &#192;2A&#246;           > 18 C0 32 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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