Task 38620244

Name JNK1_A01_A08_r0_4-QUICO_ATM_OpenFF_JNK1-4-6-RND4534_0
Workunit 31571496
Created 19 Apr 2026, 7:02:01 UTC
Sent 19 Apr 2026, 7:02:06 UTC
Report deadline 24 Apr 2026, 7:02:06 UTC
Received 20 Apr 2026, 9:30:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 38 min 19 sec
CPU time 4 hours 37 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.59 MB
Peak swap size 6.88 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:05:05 (13212): wrapper (7.9.26016): starting
20:05:05 (13212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A08_0.pdb
QB_A01_A08_0.xml
QB_A01_A08.inpcrd
QB_A01_A08_input.yaml
QB_A01_A08.pdb
QB_A01_A08.prmtop
QB_A01_A08_sys.xml
run.bat
run.sh
20:05:07 (13212): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:05:07 (13212): 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\5\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\5\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
01:40:46 (13212): C:/Windows/system32/cmd.exe exited; CPU time 16669.906250
01:40:46 (13212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 263730925 bytes.
Dumping objects ->
{3835326} normal block at 0x000001C413175C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001C4131754C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001C413175990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x000001C413175760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001C413175530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000001C414DD3050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001C413149630, 200 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) : {3835237} normal block at 0x000001C413150FD0, 8 bytes long.
 Data: <  &#177; &#196;   > 00 00 B1 14 C4 01 00 00 
{3834587} normal block at 0x000001C413149740, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001C413150B70, 8 bytes long.
 Data: <&#224;v  &#196;   > E0 76 17 13 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C413151AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C41313B430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001C413146DD0, 16 bytes long.
 Data: <&#248;+  &#196;           > F8 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C413146D80, 16 bytes long.
 Data: <&#208;+  &#196;           > D0 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C41314D270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001C413146C90, 16 bytes long.
 Data: <&#168;+  &#196;           > A8 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C413147410, 16 bytes long.
 Data: < +  &#196;           > 80 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C413147370, 16 bytes long.
 Data: <X+  &#196;           > 58 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4131477D0, 16 bytes long.
 Data: <0+  &#196;           > 30 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C41314B7D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001C4131472D0, 16 bytes long.
 Data: <x\  &#196;           > 78 5C 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C41314CF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001C4131474B0, 16 bytes long.
 Data: <P\  &#196;           > 50 5C 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C413147730, 16 bytes long.
 Data: <(\  &#196;           > 28 5C 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C413146CE0, 16 bytes long.
 Data: < \  &#196;           > 00 5C 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C413147140, 16 bytes long.
 Data: <&#216;[  &#196;           > D8 5B 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C413150D50, 16 bytes long.
 Data: <&#176;[  &#196;           > B0 5B 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C413151110, 16 bytes long.
 Data: < [  &#196;           > 88 5B 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C41314CF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001C413150E40, 16 bytes long.
 Data: <`[  &#196;           > 60 5B 13 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C413135B60, 320 bytes long.
 Data: <@   &#196;    &#207;  &#196;   > 40 0E 15 13 C4 01 00 00 10 CF 14 13 C4 01 00 00 
{269} normal block at 0x000001C413150D00, 16 bytes long.
 Data: < +  &#196;           > 10 2B 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C413150DF0, 16 bytes long.
 Data: <&#232;*  &#196;           > E8 2A 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C41314D330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001C413150C10, 16 bytes long.
 Data: <&#192;*  &#196;           > C0 2A 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C41314D390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001C413150B20, 16 bytes long.
 Data: < *  &#196;           > 08 2A 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C413150F30, 16 bytes long.
 Data: <&#224;)  &#196;           > E0 29 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C413150BC0, 16 bytes long.
 Data: <&#184;)  &#196;           > B8 29 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C413150EE0, 16 bytes long.
 Data: < )  &#196;           > 90 29 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C413151250, 16 bytes long.
 Data: <h)  &#196;           > 68 29 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C4131510C0, 16 bytes long.
 Data: <@)  &#196;           > 40 29 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C4131511B0, 16 bytes long.
 Data: <&#240;   &#196;           > F0 BD 14 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C41314BDF0, 40 bytes long.
 Data: <&#176;   &#196;   P0&#221; &#196;   > B0 11 15 13 C4 01 00 00 50 30 DD 14 C4 01 00 00 
{255} normal block at 0x000001C413151020, 16 bytes long.
 Data: < )  &#196;           > 20 29 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C413150DA0, 16 bytes long.
 Data: <&#248;(  &#196;           > F8 28 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C41314D570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001C413150F80, 16 bytes long.
 Data: <&#208;(  &#196;           > D0 28 15 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C4131528D0, 992 bytes long.
 Data: <    &#196;   p&#213;  &#196;   > 80 0F 15 13 C4 01 00 00 70 D5 14 13 C4 01 00 00 
{87} normal block at 0x000001C41314CCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001C4131470A0, 16 bytes long.
 Data: <    &#196;           > 10 BD 14 13 C4 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001C41314BD10, 40 bytes long.
 Data: <&#160;p  &#196;   &#208;&#204;  &#196;   > A0 70 14 13 C4 01 00 00 D0 CC 14 13 C4 01 00 00 
{64} normal block at 0x000001C413147460, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C413146A60, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4131479B0, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C413147550, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C4131471E0, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C413147910, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C413147500, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C413147050, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C413146B50, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C4131478C0, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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