Task 38638922

Name JNK1_RE_A18_A14_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND7039_0
Workunit 31586606
Created 30 Apr 2026, 12:24:51 UTC
Sent 30 Apr 2026, 12:24:53 UTC
Report deadline 5 May 2026, 12:24:53 UTC
Received 30 Apr 2026, 20:30:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 5 hours 4 min 35 sec
CPU time 5 hours 4 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.78 MB
Peak swap size 12.91 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
17:27:17 (12812): wrapper (7.9.26016): starting
17:27:17 (12812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A14_0.pdb
QB_A18_A14_0.xml
QB_A18_A14.inpcrd
QB_A18_A14_input.yaml
QB_A18_A14.pdb
QB_A18_A14.prmtop
QB_A18_A14_sys.xml
run.bat
run.sh
17:27:19 (12812): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:27:19 (12812): 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
22:27:30 (12812): C:/Windows/system32/cmd.exe exited; CPU time 18275.890625
22:27:30 (12812): 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: 240732799 bytes.
Dumping objects ->
{3835654} normal block at 0x000001C698485F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835643} normal block at 0x000001C698485FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835632} normal block at 0x000001C698486190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835621} normal block at 0x000001C698486120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001C698485BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835579} normal block at 0x000001C69A01A900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835568} normal block at 0x000001C698458F70, 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) : {3835564} normal block at 0x000001C6984562A0, 8 bytes long.
 Data: <  @ &#198;   > 00 00 40 98 C6 01 00 00 
{3834735} normal block at 0x000001C698457920, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001C698456250, 8 bytes long.
 Data: < ^ &#154;&#198;   > 20 5E 0B 9A C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C698461220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C698445B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001C6984623F0, 16 bytes long.
 Data: < 3F &#198;           > 18 33 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6984623A0, 16 bytes long.
 Data: <&#240;2F &#198;           > F0 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C69845D600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001C698462800, 16 bytes long.
 Data: <&#200;2F &#198;           > C8 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C6984621C0, 16 bytes long.
 Data: <&#160;2F &#198;           > A0 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C698462490, 16 bytes long.
 Data: <x2F &#198;           > 78 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C698462350, 16 bytes long.
 Data: <P2F &#198;           > 50 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C69845A860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001C698462260, 16 bytes long.
 Data: <&#200;ZD &#198;           > C8 5A 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C69845D120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001C698462300, 16 bytes long.
 Data: <&#160;ZD &#198;           > A0 5A 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6984628A0, 16 bytes long.
 Data: <xZD &#198;           > 78 5A 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C698462EE0, 16 bytes long.
 Data: <PZD &#198;           > 50 5A 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C698462E40, 16 bytes long.
 Data: <(ZD &#198;           > 28 5A 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C698462990, 16 bytes long.
 Data: < ZD &#198;           > 00 5A 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C698462170, 16 bytes long.
 Data: <&#216;YD &#198;           > D8 59 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C69845D7E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001C698462DF0, 16 bytes long.
 Data: <&#176;YD &#198;           > B0 59 44 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6984459B0, 320 bytes long.
 Data: <&#240;-F &#198;   &#224;&#215;E &#198;   > F0 2D 46 98 C6 01 00 00 E0 D7 45 98 C6 01 00 00 
{268} normal block at 0x000001C698462620, 16 bytes long.
 Data: <02F &#198;           > 30 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6984627B0, 16 bytes long.
 Data: < 2F &#198;           > 08 32 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C69845CCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001C698462210, 16 bytes long.
 Data: <&#224;1F &#198;           > E0 31 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C69845D1E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001C698462B20, 16 bytes long.
 Data: <(1F &#198;           > 28 31 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C698462760, 16 bytes long.
 Data: < 1F &#198;           > 00 31 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C698462D00, 16 bytes long.
 Data: <&#216;0F &#198;           > D8 30 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C698462530, 16 bytes long.
 Data: <&#176;0F &#198;           > B0 30 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C698462120, 16 bytes long.
 Data: < 0F &#198;           > 88 30 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C698462B70, 16 bytes long.
 Data: <`0F &#198;           > 60 30 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C698462CB0, 16 bytes long.
 Data: < &#174;E &#198;           > 10 AE 45 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C69845AE10, 40 bytes long.
 Data: <&#176;,F &#198;    &#169; &#154;&#198;   > B0 2C 46 98 C6 01 00 00 00 A9 01 9A C6 01 00 00 
{254} normal block at 0x000001C698462580, 16 bytes long.
 Data: <@0F &#198;           > 40 30 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C6984622B0, 16 bytes long.
 Data: < 0F &#198;           > 18 30 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C69845CBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001C6984620D0, 16 bytes long.
 Data: <&#240;/F &#198;           > F0 2F 46 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C698462FF0, 992 bytes long.
 Data: <&#208; F &#198;   &#224;&#203;E &#198;   > D0 20 46 98 C6 01 00 00 E0 CB 45 98 C6 01 00 00 
{86} normal block at 0x000001C69845D000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001C6984558A0, 16 bytes long.
 Data: <&#224;&#171;E &#198;           > E0 AB 45 98 C6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C69845ABE0, 40 bytes long.
 Data: <&#160;XE &#198;    &#208;E &#198;   > A0 58 45 98 C6 01 00 00 00 D0 45 98 C6 01 00 00 
{63} normal block at 0x000001C698456390, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C698455C60, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C6984567A0, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C6984562F0, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C6984558F0, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C698456480, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C6984566B0, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C698455D00, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C698455B20, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C698455AD0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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