Task 38580865

Name JNK1_A20_A05_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND5136_0
Workunit 31545461
Created 12 Dec 2025, 2:52:16 UTC
Sent 12 Dec 2025, 2:52:20 UTC
Report deadline 17 Dec 2025, 2:52:20 UTC
Received 12 Dec 2025, 6:09:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 3 hours 17 min 2 sec
CPU time 3 hours 17 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.27 MB
Peak swap size 10.05 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
03:54:24 (34632): wrapper (7.9.26016): starting
03:54:24 (34632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
03:54:26 (34632): Library/usr/bin/tar.exe exited; CPU time 0.062500
03:54:26 (34632): 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
07:04:56 (34632): C:/Windows/system32/cmd.exe exited; CPU time 11846.125000
07:04:56 (34632): 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: 597890951 bytes.
Dumping objects ->
{3835649} normal block at 0x000001F63676B220, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x000001F63676B1B0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000001F636745000, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x000001F636744F90, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x000001F636744F20, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x000001F6385873B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x000001F638598C10, 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) : {3835560} normal block at 0x000001F63673DFD0, 8 bytes long.
 Data: <  o6&#246;   > 00 00 6F 36 F6 01 00 00 
{3834733} normal block at 0x000001F638599410, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F63673D350, 8 bytes long.
 Data: <p&#170;Y8&#246;   > 70 AA 59 38 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F636731250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F636731FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F636745890, 16 bytes long.
 Data: <xkt6&#246;           > 78 6B 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F636746740, 16 bytes long.
 Data: <Pkt6&#246;           > 50 6B 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F636741420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F636745980, 16 bytes long.
 Data: <(kt6&#246;           > 28 6B 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F636746060, 16 bytes long.
 Data: < kt6&#246;           > 00 6B 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F636746290, 16 bytes long.
 Data: <&#216;jt6&#246;           > D8 6A 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6367466F0, 16 bytes long.
 Data: <&#176;jt6&#246;           > B0 6A 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F636744C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F636746560, 16 bytes long.
 Data: <X s6&#246;           > 58 08 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F636741360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F636746420, 16 bytes long.
 Data: <0 s6&#246;           > 30 08 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F636745930, 16 bytes long.
 Data: <  s6&#246;           > 08 08 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F636746470, 16 bytes long.
 Data: <&#224; s6&#246;           > E0 07 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F636745DE0, 16 bytes long.
 Data: <&#184; s6&#246;           > B8 07 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F636746240, 16 bytes long.
 Data: <  s6&#246;           > 90 07 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F636745FC0, 16 bytes long.
 Data: <h s6&#246;           > 68 07 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F636740F40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F636746650, 16 bytes long.
 Data: <@ s6&#246;           > 40 07 73 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F636730740, 320 bytes long.
 Data: <Pft6&#246;   @ t6&#246;   > 50 66 74 36 F6 01 00 00 40 0F 74 36 F6 01 00 00 
{273} normal block at 0x000001F636745E30, 16 bytes long.
 Data: < jt6&#246;           > 90 6A 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F636746330, 16 bytes long.
 Data: <hjt6&#246;           > 68 6A 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F636741780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F636745F20, 16 bytes long.
 Data: <@jt6&#246;           > 40 6A 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6367418A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F6367460B0, 16 bytes long.
 Data: < it6&#246;           > 88 69 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F6367461A0, 16 bytes long.
 Data: <`it6&#246;           > 60 69 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F636745BB0, 16 bytes long.
 Data: <8it6&#246;           > 38 69 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F636745AC0, 16 bytes long.
 Data: < it6&#246;           > 10 69 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6367466A0, 16 bytes long.
 Data: <&#232;ht6&#246;           > E8 68 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F636746510, 16 bytes long.
 Data: <&#192;ht6&#246;           > C0 68 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F636746600, 16 bytes long.
 Data: <&#208;Mt6&#246;           > D0 4D 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F636744DD0, 40 bytes long.
 Data: < ft6&#246;   &#176;sX8&#246;   > 00 66 74 36 F6 01 00 00 B0 73 58 38 F6 01 00 00 
{259} normal block at 0x000001F6367465B0, 16 bytes long.
 Data: <&#160;ht6&#246;           > A0 68 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F6367464C0, 16 bytes long.
 Data: <xht6&#246;           > 78 68 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F6367410C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F636746150, 16 bytes long.
 Data: <Pht6&#246;           > 50 68 74 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F636746850, 992 bytes long.
 Data: <Pat6&#246;   &#192; t6&#246;   > 50 61 74 36 F6 01 00 00 C0 10 74 36 F6 01 00 00 
{91} normal block at 0x000001F636741660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F63673D6C0, 16 bytes long.
 Data: <p&#239;r6&#246;           > 70 EF 72 36 F6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F63672EF70, 40 bytes long.
 Data: <&#192;&#214;s6&#246;   ` t6&#246;   > C0 D6 73 36 F6 01 00 00 60 16 74 36 F6 01 00 00 
{68} normal block at 0x000001F63673DDA0, 16 bytes long.
 Data: < &#234;3m&#246;           > 80 EA 33 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F63673D7B0, 16 bytes long.
 Data: <@&#233;3m&#246;           > 40 E9 33 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F63673DF30, 16 bytes long.
 Data: <&#248;W0m&#246;           > F8 57 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F63673DF80, 16 bytes long.
 Data: <&#216;W0m&#246;           > D8 57 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F63673E020, 16 bytes long.
 Data: <P 0m&#246;           > 50 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F63673D990, 16 bytes long.
 Data: <0 0m&#246;           > 30 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F63673D3A0, 16 bytes long.
 Data: <&#224; 0m&#246;           > E0 02 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F63673D9E0, 16 bytes long.
 Data: <  0m&#246;           > 10 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F63673D940, 16 bytes long.
 Data: <p 0m&#246;           > 70 04 30 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F63673DD50, 16 bytes long.
 Data: < &#192;.m&#246;           > 18 C0 2E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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