Task 38583656

Name JNK1_A20_A16_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND1323_0
Workunit 31547735
Created 14 Dec 2025, 12:09:15 UTC
Sent 14 Dec 2025, 12:09:19 UTC
Report deadline 19 Dec 2025, 12:09:19 UTC
Received 14 Dec 2025, 22:22:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 9 hours 57 min 55 sec
CPU time 9 hours 49 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.03 MB
Peak swap size 7.02 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:22:51 (8108): wrapper (7.9.26016): starting
04:22:51 (8108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16_equil.pdb
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16_mdlambda.pdb
QB_A20_A16_min.pdb
QB_A20_A16_npt.pdb
QB_A20_A16_out_merged_nowater.pdb
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
QB_A20_A16_therm.pdb
run.bat
run.sh
04:22:53 (8108): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:22:53 (8108): 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\11\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\11\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
14:19:55 (8108): C:/Windows/system32/cmd.exe exited; CPU time 35362.140625
14:19:55 (8108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 472533443 bytes.
Dumping objects ->
{3835331} normal block at 0x000002595A6B4970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002595A6B4C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000002595A6B4660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x000002595A6B4900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002595A6B4CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x000002595C375280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000002595C3D3FF0, 235 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) : {3835242} normal block at 0x000002595A6AD210, 8 bytes long.
 Data: <  eZY   > 00 00 65 5A 59 02 00 00 
{3834594} normal block at 0x000002595C3D4380, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002595A6AD4E0, 8 bytes long.
 Data: <PW=\Y   > 50 57 3D 5C 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002595A6A11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002595A6A18C0, 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 0x000002595A6B5B30, 16 bytes long.
 Data: <XekZY           > 58 65 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002595A6B5450, 16 bytes long.
 Data: <0ekZY           > 30 65 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002595A6B1160, 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 0x000002595A6B5EF0, 16 bytes long.
 Data: < ekZY           > 08 65 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002595A6B5DB0, 16 bytes long.
 Data: <&#224;dkZY           > E0 64 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002595A6B5D60, 16 bytes long.
 Data: <&#184;dkZY           > B8 64 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002595A6B5400, 16 bytes long.
 Data: < dkZY           > 90 64 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002595A6B4820, 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 0x000002595A6B5E50, 16 bytes long.
 Data: <&#200;&#227;iZY           > C8 E3 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002595A6B1340, 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 0x000002595A6B5360, 16 bytes long.
 Data: <&#160;&#227;iZY           > A0 E3 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002595A6B6120, 16 bytes long.
 Data: <x&#227;iZY           > 78 E3 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002595A6B5D10, 16 bytes long.
 Data: <P&#227;iZY           > 50 E3 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002595A6B5EA0, 16 bytes long.
 Data: <(&#227;iZY           > 28 E3 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002595A6B5BD0, 16 bytes long.
 Data: < &#227;iZY           > 00 E3 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002595A6B5680, 16 bytes long.
 Data: <&#216;&#226;iZY           > D8 E2 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002595A6B1520, 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 0x000002595A6B56D0, 16 bytes long.
 Data: <&#176;&#226;iZY           > B0 E2 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002595A69E2B0, 320 bytes long.
 Data: <&#208;VkZY     kZY   > D0 56 6B 5A 59 02 00 00 20 15 6B 5A 59 02 00 00 
{274} normal block at 0x000002595A6B5CC0, 16 bytes long.
 Data: <pdkZY           > 70 64 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002595A6B5FE0, 16 bytes long.
 Data: <HdkZY           > 48 64 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002595A6B0B00, 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 0x000002595A6B55E0, 16 bytes long.
 Data: < dkZY           > 20 64 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002595A6B07A0, 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 0x000002595A6B5540, 16 bytes long.
 Data: <hckZY           > 68 63 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002595A6B5C70, 16 bytes long.
 Data: <@ckZY           > 40 63 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002595A6B5C20, 16 bytes long.
 Data: < ckZY           > 18 63 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002595A6B5E00, 16 bytes long.
 Data: <&#240;bkZY           > F0 62 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002595A6B5900, 16 bytes long.
 Data: <&#200;bkZY           > C8 62 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002595A6B5630, 16 bytes long.
 Data: <&#160;bkZY           > A0 62 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002595A6B5AE0, 16 bytes long.
 Data: <&#224;IkZY           > E0 49 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002595A6B49E0, 40 bytes long.
 Data: <&#224;ZkZY    R7\Y   > E0 5A 6B 5A 59 02 00 00 80 52 37 5C 59 02 00 00 
{260} normal block at 0x000002595A6B54F0, 16 bytes long.
 Data: < bkZY           > 80 62 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002595A6B5F40, 16 bytes long.
 Data: <XbkZY           > 58 62 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002595A6B0800, 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 0x000002595A6B5590, 16 bytes long.
 Data: <0bkZY           > 30 62 6B 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002595A6B6230, 992 bytes long.
 Data: < UkZY     kZY   > 90 55 6B 5A 59 02 00 00 00 08 6B 5A 59 02 00 00 
{92} normal block at 0x000002595A6B0FE0, 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 0x000002595A6AD670, 16 bytes long.
 Data: <&#208;&#235;iZY           > D0 EB 69 5A 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002595A69EBD0, 40 bytes long.
 Data: <p&#214;jZY   &#224; kZY   > 70 D6 6A 5A 59 02 00 00 E0 0F 6B 5A 59 02 00 00 
{69} normal block at 0x000002595A6AD120, 16 bytes long.
 Data: < &#234;&#175;&#197;&#247;           > 80 EA AF C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002595A6AD490, 16 bytes long.
 Data: <@&#233;&#175;&#197;&#247;           > 40 E9 AF C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002595A6AD080, 16 bytes long.
 Data: <&#248;W&#172;&#197;&#247;           > F8 57 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002595A6AD1C0, 16 bytes long.
 Data: <&#216;W&#172;&#197;&#247;           > D8 57 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002595A6ADC60, 16 bytes long.
 Data: <P &#172;&#197;&#247;           > 50 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002595A6ADBC0, 16 bytes long.
 Data: <0 &#172;&#197;&#247;           > 30 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002595A6AD5D0, 16 bytes long.
 Data: <&#224; &#172;&#197;&#247;           > E0 02 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002595A6ADDF0, 16 bytes long.
 Data: <  &#172;&#197;&#247;           > 10 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002595A6AD850, 16 bytes long.
 Data: <p &#172;&#197;&#247;           > 70 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002595A6AD170, 16 bytes long.
 Data: < &#192;&#170;&#197;&#247;           > 18 C0 AA C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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