Task 38580920

Name JNK1_A24_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6504_0
Workunit 31545492
Created 12 Dec 2025, 6:24:14 UTC
Sent 12 Dec 2025, 6:24:18 UTC
Report deadline 17 Dec 2025, 6:24:18 UTC
Received 12 Dec 2025, 10:09:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 42 min 4 sec
CPU time 3 hours 34 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.69 MB
Peak swap size 6.89 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:26:33 (55604): wrapper (7.9.26016): starting
22:26:33 (55604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
22:26:34 (55604): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:26:34 (55604): 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
02:08:03 (55604): C:/Windows/system32/cmd.exe exited; CPU time 12843.890625
02:08:03 (55604): 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: 322423121 bytes.
Dumping objects ->
{3835621} normal block at 0x000001B7A04765D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001B79E705850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000001B79E705770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000001B79E705700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001B79E705620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000001B7A03E8E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001B7A04004C0, 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) : {3835532} normal block at 0x000001B79E6FDB70, 8 bytes long.
 Data: <  &#185;&#158;&#183;   > 00 00 B9 9E B7 01 00 00 
{3834725} normal block at 0x000001B7A0400200, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001B79E6FE7F0, 8 bytes long.
 Data: < &#234;)&#160;&#183;   > 90 EA 29 A0 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B79E6F0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B79E6F2440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001B79E7065C0, 16 bytes long.
 Data: <Xsp&#158;&#183;           > 58 73 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B79E706390, 16 bytes long.
 Data: <0sp&#158;&#183;           > 30 73 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B79E700A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001B79E706200, 16 bytes long.
 Data: < sp&#158;&#183;           > 08 73 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B79E706700, 16 bytes long.
 Data: <&#224;rp&#158;&#183;           > E0 72 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B79E706CA0, 16 bytes long.
 Data: <&#184;rp&#158;&#183;           > B8 72 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B79E706D90, 16 bytes long.
 Data: < rp&#158;&#183;           > 90 72 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B79E7059A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B79E706610, 16 bytes long.
 Data: <X&#199;n&#158;&#183;           > 58 C7 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B79E700C80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B79E7061B0, 16 bytes long.
 Data: <0&#199;n&#158;&#183;           > 30 C7 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B79E706110, 16 bytes long.
 Data: < &#199;n&#158;&#183;           > 08 C7 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B79E706D40, 16 bytes long.
 Data: <&#224;&#198;n&#158;&#183;           > E0 C6 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B79E7066B0, 16 bytes long.
 Data: <&#184;&#198;n&#158;&#183;           > B8 C6 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B79E706160, 16 bytes long.
 Data: < &#198;n&#158;&#183;           > 90 C6 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B79E706980, 16 bytes long.
 Data: <h&#198;n&#158;&#183;           > 68 C6 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B79E7009E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001B79E706480, 16 bytes long.
 Data: <@&#198;n&#158;&#183;           > 40 C6 6E 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B79E6EC640, 320 bytes long.
 Data: < dp&#158;&#183;   &#224;	p&#158;&#183;   > 80 64 70 9E B7 01 00 00 E0 09 70 9E B7 01 00 00 
{279} normal block at 0x000001B79E706CF0, 16 bytes long.
 Data: <prp&#158;&#183;           > 70 72 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B79E7060C0, 16 bytes long.
 Data: <Hrp&#158;&#183;           > 48 72 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B79E700E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001B79E706F20, 16 bytes long.
 Data: < rp&#158;&#183;           > 20 72 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B79E7004A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001B79E706FC0, 16 bytes long.
 Data: <hqp&#158;&#183;           > 68 71 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B79E7062F0, 16 bytes long.
 Data: <@qp&#158;&#183;           > 40 71 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B79E7062A0, 16 bytes long.
 Data: < qp&#158;&#183;           > 18 71 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B79E706340, 16 bytes long.
 Data: <&#240;pp&#158;&#183;           > F0 70 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B79E706F70, 16 bytes long.
 Data: <&#200;pp&#158;&#183;           > C8 70 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B79E706ED0, 16 bytes long.
 Data: <&#160;pp&#158;&#183;           > A0 70 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B79E706930, 16 bytes long.
 Data: <&#192;Xp&#158;&#183;           > C0 58 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B79E7058C0, 40 bytes long.
 Data: <0ip&#158;&#183;    &#142;>&#160;&#183;   > 30 69 70 9E B7 01 00 00 90 8E 3E A0 B7 01 00 00 
{265} normal block at 0x000001B79E706250, 16 bytes long.
 Data: < pp&#158;&#183;           > 80 70 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B79E706520, 16 bytes long.
 Data: <Xpp&#158;&#183;           > 58 70 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B79E7003E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B79E7069D0, 16 bytes long.
 Data: <0pp&#158;&#183;           > 30 70 70 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B79E707030, 992 bytes long.
 Data: <&#208;ip&#158;&#183;   &#224; p&#158;&#183;   > D0 69 70 9E B7 01 00 00 E0 03 70 9E B7 01 00 00 
{97} normal block at 0x000001B79E7005C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B79E6FDDF0, 16 bytes long.
 Data: <P/o&#158;&#183;           > 50 2F 6F 9E B7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B79E6F2F50, 40 bytes long.
 Data: <&#240;&#221;o&#158;&#183;   &#192; p&#158;&#183;   > F0 DD 6F 9E B7 01 00 00 C0 05 70 9E B7 01 00 00 
{74} normal block at 0x000001B79E6FE610, 16 bytes long.
 Data: < &#234;o &#247;           > 80 EA 6F 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B79E6FDEE0, 16 bytes long.
 Data: <@&#233;o &#247;           > 40 E9 6F 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B79E6FE160, 16 bytes long.
 Data: <&#248;Wl &#247;           > F8 57 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B79E6FDCB0, 16 bytes long.
 Data: <&#216;Wl &#247;           > D8 57 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B79E6FE520, 16 bytes long.
 Data: <P l &#247;           > 50 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B79E6FE7A0, 16 bytes long.
 Data: <0 l &#247;           > 30 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B79E6FE4D0, 16 bytes long.
 Data: <&#224; l &#247;           > E0 02 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B79E6FE6B0, 16 bytes long.
 Data: <  l &#247;           > 10 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B79E6FE480, 16 bytes long.
 Data: <p l &#247;           > 70 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B79E6FD9E0, 16 bytes long.
 Data: < &#192;j &#247;           > 18 C0 6A 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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