Task 38580522

Name JNK1_A01_A04_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND7172_0
Workunit 31545264
Created 11 Dec 2025, 16:03:48 UTC
Sent 11 Dec 2025, 16:03:51 UTC
Report deadline 16 Dec 2025, 16:03:51 UTC
Received 17 Dec 2025, 20:37:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637617
Run time 2 hours 41 min 49 sec
CPU time 2 hours 41 min 49 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 50,498.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 626.17 MB
Peak swap size 10.05 GB
Peak disk usage 3.53 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
05:37:50 (11296): wrapper (7.9.26016): starting

05:37:50 (11296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)

QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04_equil.pdb
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04_mdlambda.pdb
QB_A01_A04_min.pdb
QB_A01_A04_npt.pdb
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
QB_A01_A04_therm.pdb
run.bat
run.sh
05:37:51 (11296): Library/usr/bin/tar.exe exited; CPU time 0.000000

05:37:51 (11296): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
08:16:44 (11296): C:/Windows/system32/cmd.exe exited; CPU time 9709.765625

08:16:44 (11296): called boinc_finish(0)

0 bytes in 0 Free Blocks.

646 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: 148095255 bytes.

Dumping objects ->

{3835638} normal block at 0x0000020DB0D44BF0, 48 bytes long.

 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 

{3835627} normal block at 0x0000020DB0D451A0, 48 bytes long.

 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 

{3835616} normal block at 0x0000020DAEED4DF0, 48 bytes long.

 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 

{3835605} normal block at 0x0000020DAEED4D80, 48 bytes long.

 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 

{3835594} normal block at 0x0000020DAEED4D10, 48 bytes long.

 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 

{3835563} normal block at 0x0000020DB0CB7B00, 64 bytes long.

 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 

{3835552} normal block at 0x0000020DAEF41440, 195 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) : {3835549} normal block at 0x0000020DAEECD7E0, 8 bytes long.

 Data: <  S&#175;    > 00 00 53 AF 0D 02 00 00 

{3834728} normal block at 0x0000020DAEF40E40, 195 bytes long.

 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 

{3833953} normal block at 0x0000020DAEECDE70, 8 bytes long.

 Data: < 8&#212;&#176;    > 80 38 D4 B0 0D 02 00 00 

..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020DAEEC0F40, 260 bytes long.

 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 

{293} normal block at 0x0000020DAEEC1C50, 80 bytes long.

 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 

{292} normal block at 0x0000020DAEED6080, 16 bytes long.

 Data: <8g&#237;&#174;            > 38 67 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{291} normal block at 0x0000020DAEED5770, 16 bytes long.

 Data: < g&#237;&#174;            > 10 67 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{290} normal block at 0x0000020DAEED1760, 32 bytes long.

 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 

{289} normal block at 0x0000020DAEED55E0, 16 bytes long.

 Data: <&#232;f&#237;&#174;            > E8 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{288} normal block at 0x0000020DAEED5B30, 16 bytes long.

 Data: <&#192;f&#237;&#174;            > C0 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{287} normal block at 0x0000020DAEED5A40, 16 bytes long.

 Data: < f&#237;&#174;            > 98 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{286} normal block at 0x0000020DAEED6030, 16 bytes long.

 Data: <pf&#237;&#174;            > 70 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{285} normal block at 0x0000020DAEED4AE0, 48 bytes long.

 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 

{284} normal block at 0x0000020DAEED5AE0, 16 bytes long.

 Data: <&#168;&#241;&#235;&#174;            > A8 F1 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{283} normal block at 0x0000020DAEED1280, 32 bytes long.

 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 

{282} normal block at 0x0000020DAEED5FE0, 16 bytes long.

 Data: < &#241;&#235;&#174;            > 80 F1 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{280} normal block at 0x0000020DAEED5EA0, 16 bytes long.

 Data: <X&#241;&#235;&#174;            > 58 F1 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{279} normal block at 0x0000020DAEED6350, 16 bytes long.

 Data: <0&#241;&#235;&#174;            > 30 F1 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{278} normal block at 0x0000020DAEED5E50, 16 bytes long.

 Data: < &#241;&#235;&#174;            > 08 F1 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{277} normal block at 0x0000020DAEED54F0, 16 bytes long.

 Data: <&#224;&#240;&#235;&#174;            > E0 F0 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{276} normal block at 0x0000020DAEED5F90, 16 bytes long.

 Data: <&#184;&#240;&#235;&#174;            > B8 F0 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{275} normal block at 0x0000020DAEED11C0, 32 bytes long.

 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 

{274} normal block at 0x0000020DAEED6210, 16 bytes long.

 Data: < &#240;&#235;&#174;            > 90 F0 EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{273} normal block at 0x0000020DAEEBF090, 320 bytes long.

 Data: < b&#237;&#174;    &#192; &#237;&#174;    > 10 62 ED AE 0D 02 00 00 C0 11 ED AE 0D 02 00 00 

{272} normal block at 0x0000020DAEED58B0, 16 bytes long.

 Data: <Pf&#237;&#174;            > 50 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{271} normal block at 0x0000020DAEED5F40, 16 bytes long.

 Data: <(f&#237;&#174;            > 28 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{270} normal block at 0x0000020DAEED0EC0, 32 bytes long.

 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 

{269} normal block at 0x0000020DAEED5C20, 16 bytes long.

 Data: < f&#237;&#174;            > 00 66 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{268} normal block at 0x0000020DAEED1160, 32 bytes long.

 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 

{267} normal block at 0x0000020DAEED5CC0, 16 bytes long.

 Data: <He&#237;&#174;            > 48 65 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{266} normal block at 0x0000020DAEED6300, 16 bytes long.

 Data: < e&#237;&#174;            > 20 65 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{265} normal block at 0x0000020DAEED5E00, 16 bytes long.

 Data: <&#248;d&#237;&#174;            > F8 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{264} normal block at 0x0000020DAEED5590, 16 bytes long.

 Data: <&#208;d&#237;&#174;            > D0 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{263} normal block at 0x0000020DAEED59F0, 16 bytes long.

 Data: <&#168;d&#237;&#174;            > A8 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{262} normal block at 0x0000020DAEED5DB0, 16 bytes long.

 Data: < d&#237;&#174;            > 80 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{260} normal block at 0x0000020DAEED59A0, 16 bytes long.

 Data: < I&#237;&#174;            > 20 49 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{259} normal block at 0x0000020DAEED4920, 40 bytes long.

 Data: <&#160;Y&#237;&#174;     {&#203;&#176;    > A0 59 ED AE 0D 02 00 00 00 7B CB B0 0D 02 00 00 

{258} normal block at 0x0000020DAEED5C70, 16 bytes long.

 Data: <`d&#237;&#174;            > 60 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{257} normal block at 0x0000020DAEED54A0, 16 bytes long.

 Data: <8d&#237;&#174;            > 38 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{256} normal block at 0x0000020DAEED1100, 32 bytes long.

 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 

{255} normal block at 0x0000020DAEED56D0, 16 bytes long.

 Data: < d&#237;&#174;            > 10 64 ED AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{254} normal block at 0x0000020DAEED6410, 992 bytes long.

 Data: <&#208;V&#237;&#174;      &#237;&#174;    > D0 56 ED AE 0D 02 00 00 00 11 ED AE 0D 02 00 00 

{90} normal block at 0x0000020DAEED0BC0, 32 bytes long.

 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 

{89} normal block at 0x0000020DAEECD790, 16 bytes long.

 Data: <&#160;&#237;&#235;&#174;            > A0 ED EB AE 0D 02 00 00 00 00 00 00 00 00 00 00 

{88} normal block at 0x0000020DAEEBEDA0, 40 bytes long.

 Data: < &#215;&#236;&#174;    &#192; &#237;&#174;    > 90 D7 EC AE 0D 02 00 00 C0 0B ED AE 0D 02 00 00 

{67} normal block at 0x0000020DAEECD560, 16 bytes long.

 Data: < &#234; 4&#247;           > 80 EA 20 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{66} normal block at 0x0000020DAEECD420, 16 bytes long.

 Data: <@&#233; 4&#247;           > 40 E9 20 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{65} normal block at 0x0000020DAEECD6A0, 16 bytes long.

 Data: <&#248;W 4&#247;           > F8 57 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{64} normal block at 0x0000020DAEECD010, 16 bytes long.

 Data: <&#216;W 4&#247;           > D8 57 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{63} normal block at 0x0000020DAEECDB50, 16 bytes long.

 Data: <P  4&#247;           > 50 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{62} normal block at 0x0000020DAEECD3D0, 16 bytes long.

 Data: <0  4&#247;           > 30 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{61} normal block at 0x0000020DAEECD880, 16 bytes long.

 Data: <&#224;  4&#247;           > E0 02 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{60} normal block at 0x0000020DAEECD650, 16 bytes long.

 Data: <   4&#247;           > 10 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{59} normal block at 0x0000020DAEECD380, 16 bytes long.

 Data: <p  4&#247;           > 70 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

{58} normal block at 0x0000020DAEECDB00, 16 bytes long.

 Data: < &#192; 4&#247;           > 18 C0 1B 34 F7 7F 00 00 00 00 00 00 00 00 00 00 

Object dump complete.


</stderr_txt>
]]>


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