Task 38582888

Name JNK1_A20_A01_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND2354_0
Workunit 31547122
Created 13 Dec 2025, 14:10:15 UTC
Sent 13 Dec 2025, 14:10:21 UTC
Report deadline 18 Dec 2025, 14:10:21 UTC
Received 14 Dec 2025, 10:03:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643124
Run time 18 hours 4 min 57 sec
CPU time 17 hours 28 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,381.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.93 MB
Peak swap size 3.69 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:12:42 (9100): wrapper (7.9.26016): starting
09:12:42 (9100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
09:13:04 (9100): Library/usr/bin/tar.exe exited; CPU time 0.140625
09:13:04 (9100): 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\1\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\1\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
04:59:45 (9100): C:/Windows/system32/cmd.exe exited; CPU time 62908.125000
04:59:45 (9100): 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: 1110660793 bytes.
Dumping objects ->
{3835312} normal block at 0x00000222C6188DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x00000222C6188EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x00000222C61889D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x00000222C4614DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000222C46154A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x00000222C6138200, 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) : {3835224} normal block at 0x00000222C460D6A0, 8 bytes long.
 Data: <   &#198;"   > 00 00 01 C6 22 02 00 00 
{3833957} normal block at 0x00000222C460DA60, 8 bytes long.
 Data: <&#192;&#216;_&#196;"   > C0 D8 5F C4 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000222C4601BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000222C45FFFC0, 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 0x00000222C4615D70, 16 bytes long.
 Data: < la&#196;"           > 98 6C 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000222C4615D20, 16 bytes long.
 Data: <pla&#196;"           > 70 6C 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000222C4611780, 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 0x00000222C4615EB0, 16 bytes long.
 Data: <Hla&#196;"           > 48 6C 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222C4616400, 16 bytes long.
 Data: < la&#196;"           > 20 6C 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222C4616860, 16 bytes long.
 Data: <&#248;ka&#196;"           > F8 6B 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222C46163B0, 16 bytes long.
 Data: <&#208;ka&#196;"           > D0 6B 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000222C46150B0, 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 0x00000222C4615C30, 16 bytes long.
 Data: <&#216; `&#196;"           > D8 16 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222C4611480, 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 0x00000222C4615C80, 16 bytes long.
 Data: <&#176; `&#196;"           > B0 16 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000222C4615BE0, 16 bytes long.
 Data: <  `&#196;"           > 88 16 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000222C46167C0, 16 bytes long.
 Data: <` `&#196;"           > 60 16 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222C4616540, 16 bytes long.
 Data: <8 `&#196;"           > 38 16 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000222C4616770, 16 bytes long.
 Data: <  `&#196;"           > 10 16 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222C4616310, 16 bytes long.
 Data: <&#232; `&#196;"           > E8 15 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222C4611720, 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 0x00000222C4616900, 16 bytes long.
 Data: <&#192; `&#196;"           > C0 15 60 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222C46015C0, 320 bytes long.
 Data: < ia&#196;"     a&#196;"   > 00 69 61 C4 22 02 00 00 20 17 61 C4 22 02 00 00 
{274} normal block at 0x00000222C4616270, 16 bytes long.
 Data: <&#176;ka&#196;"           > B0 6B 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222C4615B90, 16 bytes long.
 Data: < ka&#196;"           > 88 6B 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000222C4611A80, 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 0x00000222C4615E60, 16 bytes long.
 Data: <`ka&#196;"           > 60 6B 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000222C4611600, 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 0x00000222C4616220, 16 bytes long.
 Data: <&#168;ja&#196;"           > A8 6A 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222C46162C0, 16 bytes long.
 Data: < ja&#196;"           > 80 6A 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000222C4615B40, 16 bytes long.
 Data: <Xja&#196;"           > 58 6A 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222C4615A50, 16 bytes long.
 Data: <0ja&#196;"           > 30 6A 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000222C4616360, 16 bytes long.
 Data: < ja&#196;"           > 08 6A 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222C4615AF0, 16 bytes long.
 Data: <&#224;ia&#196;"           > E0 69 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222C46168B0, 16 bytes long.
 Data: <&#240;Na&#196;"           > F0 4E 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222C4614EF0, 40 bytes long.
 Data: <&#176;ha&#196;"    &#130; &#198;"   > B0 68 61 C4 22 02 00 00 00 82 13 C6 22 02 00 00 
{260} normal block at 0x00000222C46161D0, 16 bytes long.
 Data: <&#192;ia&#196;"           > C0 69 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222C4616720, 16 bytes long.
 Data: < ia&#196;"           > 98 69 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000222C4611120, 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 0x00000222C4615FA0, 16 bytes long.
 Data: <pia&#196;"           > 70 69 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000222C4616970, 992 bytes long.
 Data: <&#160;_a&#196;"     a&#196;"   > A0 5F 61 C4 22 02 00 00 20 11 61 C4 22 02 00 00 
{92} normal block at 0x00000222C4611420, 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 0x00000222C460DDD0, 16 bytes long.
 Data: < Ra&#196;"           > 00 52 61 C4 22 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000222C4615200, 40 bytes long.
 Data: <&#208;&#221;`&#196;"     a&#196;"   > D0 DD 60 C4 22 02 00 00 20 14 61 C4 22 02 00 00 
{69} normal block at 0x00000222C460E050, 16 bytes long.
 Data: < &#234;zK&#247;           > 80 EA 7A 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000222C460E000, 16 bytes long.
 Data: <@&#233;zK&#247;           > 40 E9 7A 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000222C460D3D0, 16 bytes long.
 Data: <&#248;WwK&#247;           > F8 57 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000222C460D8D0, 16 bytes long.
 Data: <&#216;WwK&#247;           > D8 57 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000222C460DCE0, 16 bytes long.
 Data: <P wK&#247;           > 50 04 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222C460D830, 16 bytes long.
 Data: <0 wK&#247;           > 30 04 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222C460D560, 16 bytes long.
 Data: <&#224; wK&#247;           > E0 02 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222C460DFB0, 16 bytes long.
 Data: <  wK&#247;           > 10 04 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222C460D470, 16 bytes long.
 Data: <p wK&#247;           > 70 04 77 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000222C460D1F0, 16 bytes long.
 Data: < &#192;uK&#247;           > 18 C0 75 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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