Task 38640006

Name JNK1_RE_A14_A06_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1_RE-3-6-RND5203_0
Workunit 31587457
Created 1 May 2026, 5:34:26 UTC
Sent 1 May 2026, 5:34:29 UTC
Report deadline 6 May 2026, 5:34:29 UTC
Received 2 May 2026, 12:29:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 10 hours 34 min 31 sec
CPU time 9 hours 16 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.80 MB
Peak swap size 2.24 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:56:28 (9348): wrapper (7.9.26016): starting
19:56:29 (9348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
19:56:32 (9348): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:56:32 (9348): 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\4\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\4\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
06:28:21 (9348): C:/Windows/system32/cmd.exe exited; CPU time 33418.515625
06:28:21 (9348): 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: 382559323 bytes.
Dumping objects ->
{3835252} normal block at 0x0000019CA8567A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000019CA8567980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000019CA85679F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x0000019CA8566F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000019CA8567210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x0000019CA9EACE90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000019CA8493DA0, 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) : {3835162} normal block at 0x0000019CA8488030, 8 bytes long.
 Data: <  C&#168;&#156;   > 00 00 43 A8 9C 01 00 00 
{3834555} normal block at 0x0000019CA8493B40, 235 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 0x0000019CA8487FE0, 8 bytes long.
 Data: <&#192;&#234;&#224;&#169;&#156;   > C0 EA E0 A9 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019CA84916A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019CA847CE00, 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 0x0000019CA84932C0, 16 bytes long.
 Data: <(NI&#168;&#156;           > 28 4E 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019CA8492820, 16 bytes long.
 Data: < NI&#168;&#156;           > 00 4E 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019CA848EA70, 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 0x0000019CA8492780, 16 bytes long.
 Data: <&#216;MI&#168;&#156;           > D8 4D 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019CA8492BE0, 16 bytes long.
 Data: <&#176;MI&#168;&#156;           > B0 4D 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019CA8492E60, 16 bytes long.
 Data: < MI&#168;&#156;           > 88 4D 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019CA8493220, 16 bytes long.
 Data: <`MI&#168;&#156;           > 60 4D 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019CA848CED0, 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 0x0000019CA84931D0, 16 bytes long.
 Data: <&#248;&#221;H&#168;&#156;           > F8 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019CA848E350, 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 0x0000019CA8493180, 16 bytes long.
 Data: <&#208;&#221;H&#168;&#156;           > D0 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019CA8493130, 16 bytes long.
 Data: <&#168;&#221;H&#168;&#156;           > A8 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019CA8492B40, 16 bytes long.
 Data: < &#221;H&#168;&#156;           > 80 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019CA8492A50, 16 bytes long.
 Data: <X&#221;H&#168;&#156;           > 58 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019CA8493680, 16 bytes long.
 Data: <0&#221;H&#168;&#156;           > 30 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019CA8493590, 16 bytes long.
 Data: < &#221;H&#168;&#156;           > 08 DD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019CA848E230, 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 0x0000019CA8492AF0, 16 bytes long.
 Data: <&#224;&#220;H&#168;&#156;           > E0 DC 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019CA848DCE0, 320 bytes long.
 Data: <&#240;*I&#168;&#156;   0&#226;H&#168;&#156;   > F0 2A 49 A8 9C 01 00 00 30 E2 48 A8 9C 01 00 00 
{268} normal block at 0x0000019CA8493040, 16 bytes long.
 Data: <@MI&#168;&#156;           > 40 4D 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019CA84927D0, 16 bytes long.
 Data: < MI&#168;&#156;           > 18 4D 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019CA848EAD0, 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 0x0000019CA8493630, 16 bytes long.
 Data: <&#240;LI&#168;&#156;           > F0 4C 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019CA848EA10, 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 0x0000019CA84935E0, 16 bytes long.
 Data: <8LI&#168;&#156;           > 38 4C 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019CA8492E10, 16 bytes long.
 Data: < LI&#168;&#156;           > 10 4C 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019CA8492F50, 16 bytes long.
 Data: <&#232;KI&#168;&#156;           > E8 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019CA8492910, 16 bytes long.
 Data: <&#192;KI&#168;&#156;           > C0 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019CA8492FF0, 16 bytes long.
 Data: < KI&#168;&#156;           > 98 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019CA8492DC0, 16 bytes long.
 Data: <pKI&#168;&#156;           > 70 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019CA8492FA0, 16 bytes long.
 Data: < &#208;H&#168;&#156;           > 90 D0 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019CA848D090, 40 bytes long.
 Data: <&#160;/I&#168;&#156;    &#206;&#234;&#169;&#156;   > A0 2F 49 A8 9C 01 00 00 90 CE EA A9 9C 01 00 00 
{254} normal block at 0x0000019CA8492730, 16 bytes long.
 Data: <PKI&#168;&#156;           > 50 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019CA8493400, 16 bytes long.
 Data: <(KI&#168;&#156;           > 28 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019CA848E7D0, 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 0x0000019CA8492C80, 16 bytes long.
 Data: < KI&#168;&#156;           > 00 4B 49 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000019CA8494B00, 992 bytes long.
 Data: < ,I&#168;&#156;   &#208;&#231;H&#168;&#156;   > 80 2C 49 A8 9C 01 00 00 D0 E7 48 A8 9C 01 00 00 
{86} normal block at 0x0000019CA848E470, 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 0x0000019CA8488D00, 16 bytes long.
 Data: < &#205;H&#168;&#156;           > 80 CD 48 A8 9C 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019CA848CD80, 40 bytes long.
 Data: <  H&#168;&#156;   p&#228;H&#168;&#156;   > 00 8D 48 A8 9C 01 00 00 70 E4 48 A8 9C 01 00 00 
{63} normal block at 0x0000019CA8488490, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019CA8488A80, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019CA8488B20, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019CA84889E0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019CA8488940, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019CA8488440, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019CA8488120, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019CA84888F0, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019CA8488AD0, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000019CA8488800, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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