Task 38583203

Name JNK1_A20_A30_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND3762_0
Workunit 31547375
Created 13 Dec 2025, 22:19:57 UTC
Sent 13 Dec 2025, 22:20:05 UTC
Report deadline 18 Dec 2025, 22:20:05 UTC
Received 14 Dec 2025, 3:23:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 5 hours 3 min 17 sec
CPU time 5 hours 6 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,768.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.44 MB
Peak swap size 12.98 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:25:22 (8460): wrapper (7.9.26016): starting
14:25:22 (8460): 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
14:25:24 (8460): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:25:24 (8460): 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
19:21:56 (8460): C:/Windows/system32/cmd.exe exited; CPU time 18418.187500
19:21:56 (8460): 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: 262945435 bytes.
Dumping objects ->
{3835195} normal block at 0x0000022B2AF84D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022B2AF84CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000022B2AF84BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000022B2AF84B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000022B2AF84AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000022B2CD36080, 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) : {3835107} normal block at 0x0000022B2AF7CF00, 8 bytes long.
 Data: <  A++   > 00 00 41 2B 2B 02 00 00 
{3833957} normal block at 0x0000022B2AF7D2C0, 8 bytes long.
 Data: < &#212;&#246;*+   > 20 D4 F6 2A 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B2AF71350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022B2AF71C60, 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 0x0000022B2AF85900, 16 bytes long.
 Data: <8g&#248;*+           > 38 67 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B2AF85810, 16 bytes long.
 Data: < g&#248;*+           > 10 67 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022B2AF807A0, 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 0x0000022B2AF855E0, 16 bytes long.
 Data: <&#232;f&#248;*+           > E8 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B2AF85FE0, 16 bytes long.
 Data: <&#192;f&#248;*+           > C0 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B2AF85DB0, 16 bytes long.
 Data: < f&#248;*+           > 98 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B2AF85590, 16 bytes long.
 Data: <pf&#248;*+           > 70 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B2AF84840, 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 0x0000022B2AF85540, 16 bytes long.
 Data: <X &#247;*+           > 58 04 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B2AF809E0, 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 0x0000022B2AF85450, 16 bytes long.
 Data: <0 &#247;*+           > 30 04 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B2AF860D0, 16 bytes long.
 Data: <  &#247;*+           > 08 04 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B2AF862B0, 16 bytes long.
 Data: <&#224; &#247;*+           > E0 03 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B2AF863A0, 16 bytes long.
 Data: <&#184; &#247;*+           > B8 03 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B2AF85A40, 16 bytes long.
 Data: <  &#247;*+           > 90 03 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B2AF86080, 16 bytes long.
 Data: <h &#247;*+           > 68 03 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022B2AF810A0, 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 0x0000022B2AF86120, 16 bytes long.
 Data: <@ &#247;*+           > 40 03 F7 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B2AF70340, 320 bytes long.
 Data: < a&#248;*+   &#160; &#248;*+   > 20 61 F8 2A 2B 02 00 00 A0 10 F8 2A 2B 02 00 00 
{274} normal block at 0x0000022B2AF86030, 16 bytes long.
 Data: <Pf&#248;*+           > 50 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B2AF854A0, 16 bytes long.
 Data: <(f&#248;*+           > 28 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022B2AF80E00, 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 0x0000022B2AF86350, 16 bytes long.
 Data: < f&#248;*+           > 00 66 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B2AF805C0, 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 0x0000022B2AF85D10, 16 bytes long.
 Data: <He&#248;*+           > 48 65 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B2AF854F0, 16 bytes long.
 Data: < e&#248;*+           > 20 65 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B2AF85630, 16 bytes long.
 Data: <&#248;d&#248;*+           > F8 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B2AF858B0, 16 bytes long.
 Data: <&#208;d&#248;*+           > D0 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B2AF857C0, 16 bytes long.
 Data: <&#168;d&#248;*+           > A8 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B2AF859F0, 16 bytes long.
 Data: < d&#248;*+           > 80 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B2AF85770, 16 bytes long.
 Data: < I&#248;*+           > 90 49 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022B2AF84990, 40 bytes long.
 Data: <pW&#248;*+    `&#211;,+   > 70 57 F8 2A 2B 02 00 00 80 60 D3 2C 2B 02 00 00 
{260} normal block at 0x0000022B2AF85950, 16 bytes long.
 Data: <`d&#248;*+           > 60 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B2AF85720, 16 bytes long.
 Data: <8d&#248;*+           > 38 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022B2AF80B00, 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 0x0000022B2AF86260, 16 bytes long.
 Data: < d&#248;*+           > 10 64 F8 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022B2AF86410, 992 bytes long.
 Data: <`b&#248;*+     &#248;*+   > 60 62 F8 2A 2B 02 00 00 00 0B F8 2A 2B 02 00 00 
{92} normal block at 0x0000022B2AF80A40, 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 0x0000022B2AF7CFA0, 16 bytes long.
 Data: <&#224;&#216;&#246;*+           > E0 D8 F6 2A 2B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022B2AF6D8E0, 40 bytes long.
 Data: <&#160;&#207;&#247;*+   @ &#248;*+   > A0 CF F7 2A 2B 02 00 00 40 0A F8 2A 2B 02 00 00 
{69} normal block at 0x0000022B2AF7D6D0, 16 bytes long.
 Data: < &#234;&#225;&#146;&#246;           > 80 EA E1 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022B2AF7D590, 16 bytes long.
 Data: <@&#233;&#225;&#146;&#246;           > 40 E9 E1 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022B2AF7DD10, 16 bytes long.
 Data: <&#248;W&#222;&#146;&#246;           > F8 57 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B2AF7D540, 16 bytes long.
 Data: <&#216;W&#222;&#146;&#246;           > D8 57 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B2AF7D360, 16 bytes long.
 Data: <P &#222;&#146;&#246;           > 50 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B2AF7DAE0, 16 bytes long.
 Data: <0 &#222;&#146;&#246;           > 30 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B2AF7DCC0, 16 bytes long.
 Data: <&#224; &#222;&#146;&#246;           > E0 02 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B2AF7D630, 16 bytes long.
 Data: <  &#222;&#146;&#246;           > 10 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B2AF7D680, 16 bytes long.
 Data: <p &#222;&#146;&#246;           > 70 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022B2AF7D270, 16 bytes long.
 Data: < &#192;&#220;&#146;&#246;           > 18 C0 DC 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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