Task 38583218

Name JNK1_A27_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND3910_0
Workunit 31547388
Created 13 Dec 2025, 22:40:44 UTC
Sent 13 Dec 2025, 22:40:48 UTC
Report deadline 18 Dec 2025, 22:40:48 UTC
Received 17 Dec 2025, 16:04:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598559
Run time 2 days 6 hours 55 min 15 sec
CPU time 2 days 6 hours 55 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,496.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.98 MB
Peak swap size 5.37 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:42:50 (26620): wrapper (7.9.26016): starting
17:42:50 (26620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37_out_merged_nowater.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
17:42:52 (26620): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:42:52 (26620): 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
01:00:18 (26620): C:/Windows/system32/cmd.exe exited; CPU time 197715.218750
01:00:18 (26620): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 4527208215 bytes.
Dumping objects ->
{3835296} normal block at 0x0000021E9E9B67B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000021E9CB56160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000021E9CB560F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x0000021E9CB56080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x0000021E9CB561D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x0000021E9E929750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000021E9CB9FF30, 140 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) : {3835207} normal block at 0x0000021E9CB4DED0, 8 bytes long.
 Data: <        > 00 00 00 9D 1E 02 00 00 
{3834576} normal block at 0x0000021E9CBA0270, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000021E9CB4DC00, 8 bytes long.
 Data: <&#176;M&#155;&#158;    > B0 4D 9B 9E 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021E9CB40E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021E9CB41D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021E9CB57040, 16 bytes long.
 Data: < {&#181;&#156;            > 08 7B B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021E9CB571D0, 16 bytes long.
 Data: <&#224;z&#181;&#156;            > E0 7A B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021E9CB51650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000021E9CB56C30, 16 bytes long.
 Data: <&#184;z&#181;&#156;            > B8 7A B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021E9CB56D20, 16 bytes long.
 Data: < z&#181;&#156;            > 90 7A B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021E9CB56FA0, 16 bytes long.
 Data: <hz&#181;&#156;            > 68 7A B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021E9CB56B90, 16 bytes long.
 Data: <@z&#181;&#156;            > 40 7A B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021E9CB56320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021E9CB56AF0, 16 bytes long.
 Data: <&#232;&#248;&#179;&#156;            > E8 F8 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021E9CB51CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021E9CB56E10, 16 bytes long.
 Data: <&#192;&#248;&#179;&#156;            > C0 F8 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021E9CB576D0, 16 bytes long.
 Data: < &#248;&#179;&#156;            > 98 F8 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E9CB57680, 16 bytes long.
 Data: <p&#248;&#179;&#156;            > 70 F8 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021E9CB57130, 16 bytes long.
 Data: <H&#248;&#179;&#156;            > 48 F8 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E9CB56960, 16 bytes long.
 Data: < &#248;&#179;&#156;            > 20 F8 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021E9CB56910, 16 bytes long.
 Data: <&#248;&#247;&#179;&#156;            > F8 F7 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E9CB51B30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021E9CB57400, 16 bytes long.
 Data: <&#208;&#247;&#179;&#156;            > D0 F7 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021E9CB3F7D0, 320 bytes long.
 Data: < t&#181;&#156;    0 &#181;&#156;    > 00 74 B5 9C 1E 02 00 00 30 1B B5 9C 1E 02 00 00 
{276} normal block at 0x0000021E9CB56DC0, 16 bytes long.
 Data: < z&#181;&#156;            > 20 7A B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021E9CB56B40, 16 bytes long.
 Data: <&#248;y&#181;&#156;            > F8 79 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021E9CB51590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021E9CB570E0, 16 bytes long.
 Data: <&#208;y&#181;&#156;            > D0 79 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021E9CB51DD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021E9CB56CD0, 16 bytes long.
 Data: < y&#181;&#156;            > 18 79 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021E9CB57630, 16 bytes long.
 Data: <&#240;x&#181;&#156;            > F0 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021E9CB575E0, 16 bytes long.
 Data: <&#200;x&#181;&#156;            > C8 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021E9CB568C0, 16 bytes long.
 Data: <&#160;x&#181;&#156;            > A0 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021E9CB56BE0, 16 bytes long.
 Data: <xx&#181;&#156;            > 78 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E9CB56F00, 16 bytes long.
 Data: <Px&#181;&#156;            > 50 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021E9CB57180, 16 bytes long.
 Data: <@b&#181;&#156;            > 40 62 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021E9CB56240, 40 bytes long.
 Data: < q&#181;&#156;    P&#151;&#146;&#158;    > 80 71 B5 9C 1E 02 00 00 50 97 92 9E 1E 02 00 00 
{262} normal block at 0x0000021E9CB56D70, 16 bytes long.
 Data: <0x&#181;&#156;            > 30 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021E9CB56870, 16 bytes long.
 Data: < x&#181;&#156;            > 08 78 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021E9CB518F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021E9CB56C80, 16 bytes long.
 Data: <&#224;w&#181;&#156;            > E0 77 B5 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021E9CB577E0, 992 bytes long.
 Data: < l&#181;&#156;    &#240; &#181;&#156;    > 80 6C B5 9C 1E 02 00 00 F0 18 B5 9C 1E 02 00 00 
{94} normal block at 0x0000021E9CB51530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000021E9CB4D7F0, 16 bytes long.
 Data: <0&#196;&#179;&#156;            > 30 C4 B3 9C 1E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021E9CB3C430, 40 bytes long.
 Data: <&#240;&#215;&#180;&#156;    0 &#181;&#156;    > F0 D7 B4 9C 1E 02 00 00 30 15 B5 9C 1E 02 00 00 
{71} normal block at 0x0000021E9CB4D930, 16 bytes long.
 Data: < &#234;&#145;&#186;&#247;           > 80 EA 91 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021E9CB4D890, 16 bytes long.
 Data: <@&#233;&#145;&#186;&#247;           > 40 E9 91 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021E9CB4D5C0, 16 bytes long.
 Data: <&#248;W&#142;&#186;&#247;           > F8 57 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021E9CB4DF20, 16 bytes long.
 Data: <&#216;W&#142;&#186;&#247;           > D8 57 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021E9CB4D570, 16 bytes long.
 Data: <P &#142;&#186;&#247;           > 50 04 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021E9CB4DE30, 16 bytes long.
 Data: <0 &#142;&#186;&#247;           > 30 04 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021E9CB4D250, 16 bytes long.
 Data: <&#224; &#142;&#186;&#247;           > E0 02 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021E9CB4DAC0, 16 bytes long.
 Data: <  &#142;&#186;&#247;           > 10 04 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021E9CB4DDE0, 16 bytes long.
 Data: <p &#142;&#186;&#247;           > 70 04 8E BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021E9CB4D700, 16 bytes long.
 Data: < &#192;&#140;&#186;&#247;           > 18 C0 8C BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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