Task 38583357

Name JNK1_A20_A16_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND4032_0
Workunit 31547501
Created 14 Dec 2025, 2:22:18 UTC
Sent 14 Dec 2025, 2:22:20 UTC
Report deadline 19 Dec 2025, 2:22:20 UTC
Received 14 Dec 2025, 14:23:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 11 hours 20 min 24 sec
CPU time 11 hours 6 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,609.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 764.48 MB
Peak swap size 8.53 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:02:55 (45036): wrapper (7.9.26016): starting
21:02:55 (45036): 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
21:02:57 (45036): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:57 (45036): 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\16\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\16\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
08:22:06 (45036): C:/Windows/system32/cmd.exe exited; CPU time 40008.921875
08:22:06 (45036): 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: 845675791 bytes.
Dumping objects ->
{3835481} normal block at 0x000001CFD8D833C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001CFD8D83BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001CFD8D83970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000001CFD8D83660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001CFD8D839E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001CFD8CAC9D0, 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) : {3835393} normal block at 0x000001CFD6EDD620, 8 bytes long.
 Data: <  W&#215;&#207;   > 00 00 57 D7 CF 01 00 00 
{3833959} normal block at 0x000001CFD6EDDD50, 8 bytes long.
 Data: <&#192;&#216;&#236;&#214;&#207;   > C0 D8 EC D6 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CFD6ED0570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CFD6ED1AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001CFD6EE5EB0, 16 bytes long.
 Data: <Xf&#238;&#214;&#207;           > 58 66 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFD6EE5550, 16 bytes long.
 Data: <0f&#238;&#214;&#207;           > 30 66 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFD6EE0DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001CFD6EE5500, 16 bytes long.
 Data: < f&#238;&#214;&#207;           > 08 66 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFD6EE5BE0, 16 bytes long.
 Data: <&#224;e&#238;&#214;&#207;           > E0 65 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFD6EE5FA0, 16 bytes long.
 Data: <&#184;e&#238;&#214;&#207;           > B8 65 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFD6EE6220, 16 bytes long.
 Data: < e&#238;&#214;&#207;           > 90 65 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFD6EE3720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001CFD6EE59B0, 16 bytes long.
 Data: <&#216; &#237;&#214;&#207;           > D8 16 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFD6EE1260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001CFD6EE5A50, 16 bytes long.
 Data: <&#176; &#237;&#214;&#207;           > B0 16 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFD6EE5690, 16 bytes long.
 Data: <  &#237;&#214;&#207;           > 88 16 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFD6EE5730, 16 bytes long.
 Data: <` &#237;&#214;&#207;           > 60 16 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFD6EE6180, 16 bytes long.
 Data: <8 &#237;&#214;&#207;           > 38 16 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFD6EE5460, 16 bytes long.
 Data: <  &#237;&#214;&#207;           > 10 16 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFD6EE5E60, 16 bytes long.
 Data: <&#232; &#237;&#214;&#207;           > E8 15 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFD6EE0F60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001CFD6EE6270, 16 bytes long.
 Data: <&#192; &#237;&#214;&#207;           > C0 15 ED D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFD6ED15C0, 320 bytes long.
 Data: <pb&#238;&#214;&#207;   ` &#238;&#214;&#207;   > 70 62 EE D6 CF 01 00 00 60 0F EE D6 CF 01 00 00 
{275} normal block at 0x000001CFD6EE5AA0, 16 bytes long.
 Data: <pe&#238;&#214;&#207;           > 70 65 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFD6EE5AF0, 16 bytes long.
 Data: <He&#238;&#214;&#207;           > 48 65 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFD6EE1680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001CFD6EE5960, 16 bytes long.
 Data: < e&#238;&#214;&#207;           > 20 65 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFD6EE0D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001CFD6EE5410, 16 bytes long.
 Data: <hd&#238;&#214;&#207;           > 68 64 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFD6EE5C80, 16 bytes long.
 Data: <@d&#238;&#214;&#207;           > 40 64 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFD6EE54B0, 16 bytes long.
 Data: < d&#238;&#214;&#207;           > 18 64 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFD6EE5370, 16 bytes long.
 Data: <&#240;c&#238;&#214;&#207;           > F0 63 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFD6EE5910, 16 bytes long.
 Data: <&#200;c&#238;&#214;&#207;           > C8 63 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFD6EE53C0, 16 bytes long.
 Data: <&#160;c&#238;&#214;&#207;           > A0 63 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFD6EE5870, 16 bytes long.
 Data: <&#192;9&#238;&#214;&#207;           > C0 39 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFD6EE39C0, 40 bytes long.
 Data: <pX&#238;&#214;&#207;   &#208;&#201;&#202;&#216;&#207;   > 70 58 EE D6 CF 01 00 00 D0 C9 CA D8 CF 01 00 00 
{261} normal block at 0x000001CFD6EE5DC0, 16 bytes long.
 Data: < c&#238;&#214;&#207;           > 80 63 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFD6EE61D0, 16 bytes long.
 Data: <Xc&#238;&#214;&#207;           > 58 63 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFD6EE0F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001CFD6EE5D70, 16 bytes long.
 Data: <0c&#238;&#214;&#207;           > 30 63 EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CFD6EE6330, 992 bytes long.
 Data: <p]&#238;&#214;&#207;     &#238;&#214;&#207;   > 70 5D EE D6 CF 01 00 00 00 0F EE D6 CF 01 00 00 
{93} normal block at 0x000001CFD6EE1380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001CFD6EDD7B0, 16 bytes long.
 Data: <&#240;;&#238;&#214;&#207;           > F0 3B EE D6 CF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CFD6EE3BF0, 40 bytes long.
 Data: <&#176;&#215;&#237;&#214;&#207;     &#238;&#214;&#207;   > B0 D7 ED D6 CF 01 00 00 80 13 EE D6 CF 01 00 00 
{70} normal block at 0x000001CFD6EDD850, 16 bytes long.
 Data: < &#234;&#180;&#175;&#247;           > 80 EA B4 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CFD6EDD990, 16 bytes long.
 Data: <@&#233;&#180;&#175;&#247;           > 40 E9 B4 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFD6EDD5D0, 16 bytes long.
 Data: <&#248;W&#177;&#175;&#247;           > F8 57 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFD6EDD760, 16 bytes long.
 Data: <&#216;W&#177;&#175;&#247;           > D8 57 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFD6EDD580, 16 bytes long.
 Data: <P &#177;&#175;&#247;           > 50 04 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFD6EDD710, 16 bytes long.
 Data: <0 &#177;&#175;&#247;           > 30 04 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFD6EDD300, 16 bytes long.
 Data: <&#224; &#177;&#175;&#247;           > E0 02 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFD6EDDE40, 16 bytes long.
 Data: <  &#177;&#175;&#247;           > 10 04 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFD6EDDDF0, 16 bytes long.
 Data: <p &#177;&#175;&#247;           > 70 04 B1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFD6EDD210, 16 bytes long.
 Data: < &#192;&#175;&#175;&#247;           > 18 C0 AF AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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