Task 38584282

Name JNK1_A20_A30_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND0754_1
Workunit 31545476
Created 17 Dec 2025, 4:59:34 UTC
Sent 17 Dec 2025, 4:59:39 UTC
Report deadline 22 Dec 2025, 4:59:39 UTC
Received 17 Dec 2025, 17:50:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 12 hours 31 min 40 sec
CPU time 12 hours 15 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,387.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.43 MB
Peak swap size 5.24 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:15:26 (21812): wrapper (7.9.26016): starting
06:15:26 (21812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
06:15:29 (21812): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:15:29 (21812): 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\3\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\3\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
18:45:23 (21812): C:/Windows/system32/cmd.exe exited; CPU time 44127.718750
18:45:23 (21812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 688888676 bytes.
Dumping objects ->
{3835278} normal block at 0x00000260F6DA0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000260F6DA0AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000260F6DA0A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x00000260F6DA0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000260F6DA0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x00000260F6E4CE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000260F6E6FD90, 85 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) : {3835189} normal block at 0x00000260F5277970, 8 bytes long.
 Data: <  #&#245;`   > 00 00 23 F5 60 02 00 00 
{3834561} normal block at 0x00000260F6E70510, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000260F5277FB0, 8 bytes long.
 Data: < &#230;&#218;&#246;`   > 00 E6 DA F6 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000260F5282800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260F5265DA0, 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 0x00000260F5283B10, 16 bytes long.
 Data: <&#232;K(&#245;`           > E8 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000260F5283B60, 16 bytes long.
 Data: <&#192;K(&#245;`           > C0 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260F527DB70, 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 0x00000260F5283A20, 16 bytes long.
 Data: < K(&#245;`           > 98 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260F5283FC0, 16 bytes long.
 Data: <pK(&#245;`           > 70 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000260F5283DE0, 16 bytes long.
 Data: <HK(&#245;`           > 48 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000260F52839D0, 16 bytes long.
 Data: < K(&#245;`           > 20 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260F527C610, 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 0x00000260F5283980, 16 bytes long.
 Data: <&#200;&#215;'&#245;`           > C8 D7 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260F527E170, 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 0x00000260F5284560, 16 bytes long.
 Data: <&#160;&#215;'&#245;`           > A0 D7 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260F5283D90, 16 bytes long.
 Data: <x&#215;'&#245;`           > 78 D7 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000260F52844C0, 16 bytes long.
 Data: <P&#215;'&#245;`           > 50 D7 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260F5283930, 16 bytes long.
 Data: <(&#215;'&#245;`           > 28 D7 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000260F5283BB0, 16 bytes long.
 Data: < &#215;'&#245;`           > 00 D7 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000260F5283D40, 16 bytes long.
 Data: <&#216;&#214;'&#245;`           > D8 D6 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260F527DDB0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x00000260F5283F70, 16 bytes long.
 Data: <&#176;&#214;'&#245;`           > B0 D6 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260F527D6B0, 320 bytes long.
 Data: <p?(&#245;`   &#176;&#221;'&#245;`   > 70 3F 28 F5 60 02 00 00 B0 DD 27 F5 60 02 00 00 
{271} normal block at 0x00000260F5283CA0, 16 bytes long.
 Data: < K(&#245;`           > 00 4B 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260F5284240, 16 bytes long.
 Data: <&#216;J(&#245;`           > D8 4A 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260F527DBD0, 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 0x00000260F52845B0, 16 bytes long.
 Data: <&#176;J(&#245;`           > B0 4A 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260F527E2F0, 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 0x00000260F52841F0, 16 bytes long.
 Data: <&#248;I(&#245;`           > F8 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000260F5283ED0, 16 bytes long.
 Data: <&#208;I(&#245;`           > D0 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000260F5283AC0, 16 bytes long.
 Data: <&#168;I(&#245;`           > A8 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000260F5283890, 16 bytes long.
 Data: < I(&#245;`           > 80 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000260F5283E30, 16 bytes long.
 Data: <XI(&#245;`           > 58 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260F52837F0, 16 bytes long.
 Data: <0I(&#245;`           > 30 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000260F5284010, 16 bytes long.
 Data: <&#176;&#200;'&#245;`           > B0 C8 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000260F527C8B0, 40 bytes long.
 Data: < @(&#245;`    &#206;&#228;&#246;`   > 10 40 28 F5 60 02 00 00 00 CE E4 F6 60 02 00 00 
{257} normal block at 0x00000260F52837A0, 16 bytes long.
 Data: < I(&#245;`           > 10 49 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000260F5283A70, 16 bytes long.
 Data: <&#232;H(&#245;`           > E8 48 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000260F527DE10, 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 0x00000260F5283C00, 16 bytes long.
 Data: <&#192;H(&#245;`           > C0 48 28 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000260F52848C0, 992 bytes long.
 Data: < <(&#245;`    &#222;'&#245;`   > 00 3C 28 F5 60 02 00 00 10 DE 27 F5 60 02 00 00 
{89} normal block at 0x00000260F527E350, 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 0x00000260F5277DD0, 16 bytes long.
 Data: <&#240;&#198;'&#245;`           > F0 C6 27 F5 60 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000260F527C6F0, 40 bytes long.
 Data: <&#208;}'&#245;`   P&#227;'&#245;`   > D0 7D 27 F5 60 02 00 00 50 E3 27 F5 60 02 00 00 
{66} normal block at 0x00000260F5277D30, 16 bytes long.
 Data: < &#234;&#184;&#209;&#246;           > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260F5278280, 16 bytes long.
 Data: <@&#233;&#184;&#209;&#246;           > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260F5277F60, 16 bytes long.
 Data: <&#248;W&#181;&#209;&#246;           > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260F5277740, 16 bytes long.
 Data: <&#216;W&#181;&#209;&#246;           > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000260F5277CE0, 16 bytes long.
 Data: <P &#181;&#209;&#246;           > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000260F5278410, 16 bytes long.
 Data: <0 &#181;&#209;&#246;           > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000260F5277BF0, 16 bytes long.
 Data: <&#224; &#181;&#209;&#246;           > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000260F5277B50, 16 bytes long.
 Data: <  &#181;&#209;&#246;           > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000260F52781E0, 16 bytes long.
 Data: <p &#181;&#209;&#246;           > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000260F5277E70, 16 bytes long.
 Data: < &#192;&#179;&#209;&#246;           > 18 C0 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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