Task 38600894

Name JNK1_A14_A16_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND5916_1
Workunit 31555525
Created 9 Apr 2026, 8:16:29 UTC
Sent 9 Apr 2026, 8:16:35 UTC
Report deadline 14 Apr 2026, 8:16:35 UTC
Received 9 Apr 2026, 14:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 5 hours 41 min 57 sec
CPU time 5 hours 17 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.40 MB
Peak swap size 6.88 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:46:52 (7924): wrapper (7.9.26016): starting
10:46:52 (7924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
10:46:53 (7924): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:53 (7924): 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\12\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\12\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
16:27:44 (7924): C:/Windows/system32/cmd.exe exited; CPU time 19074.968750
16:27:44 (7924): 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: 251873523 bytes.
Dumping objects ->
{3835276} normal block at 0x000001AD9D5A1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001AD9D5A0DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001AD9D5A15D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001AD9D5A0D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001AD9D5A14F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001AD9D65BA50, 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) : {3835188} normal block at 0x000001AD9BB46D10, 8 bytes long.
 Data: <  &#174;&#155;&#173;   > 00 00 AE 9B AD 01 00 00 
{3833947} normal block at 0x000001AD9BB46D60, 8 bytes long.
 Data: <Pjo &#173;   > 50 6A 6F 9D AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001AD9BB511B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AD9BB3AF90, 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 0x000001AD9BB53000, 16 bytes long.
 Data: <&#232;7&#181;&#155;&#173;           > E8 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD9BB52D30, 16 bytes long.
 Data: <&#192;7&#181;&#155;&#173;           > C0 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AD9BB4CFE0, 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 0x000001AD9BB527E0, 16 bytes long.
 Data: < 7&#181;&#155;&#173;           > 98 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AD9BB52790, 16 bytes long.
 Data: <p7&#181;&#155;&#173;           > 70 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AD9BB529C0, 16 bytes long.
 Data: <H7&#181;&#155;&#173;           > 48 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD9BB52740, 16 bytes long.
 Data: < 7&#181;&#155;&#173;           > 20 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AD9BB4B380, 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 0x000001AD9BB526A0, 16 bytes long.
 Data: <&#248;&#197;&#180;&#155;&#173;           > F8 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AD9BB4C980, 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 0x000001AD9BB52DD0, 16 bytes long.
 Data: <&#208;&#197;&#180;&#155;&#173;           > D0 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AD9BB52C90, 16 bytes long.
 Data: <&#168;&#197;&#180;&#155;&#173;           > A8 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD9BB52970, 16 bytes long.
 Data: < &#197;&#180;&#155;&#173;           > 80 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AD9BB52FB0, 16 bytes long.
 Data: <X&#197;&#180;&#155;&#173;           > 58 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AD9BB523D0, 16 bytes long.
 Data: <0&#197;&#180;&#155;&#173;           > 30 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD9BB52F60, 16 bytes long.
 Data: < &#197;&#180;&#155;&#173;           > 08 C5 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AD9BB4D0A0, 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 0x000001AD9BB52380, 16 bytes long.
 Data: <&#224;&#196;&#180;&#155;&#173;           > E0 C4 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AD9BB4C4E0, 320 bytes long.
 Data: < #&#181;&#155;&#173;   &#160;&#208;&#180;&#155;&#173;   > 80 23 B5 9B AD 01 00 00 A0 D0 B4 9B AD 01 00 00 
{269} normal block at 0x000001AD9BB52650, 16 bytes long.
 Data: < 7&#181;&#155;&#173;           > 00 37 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD9BB52330, 16 bytes long.
 Data: <&#216;6&#181;&#155;&#173;           > D8 36 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD9BB4C920, 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 0x000001AD9BB52290, 16 bytes long.
 Data: <&#176;6&#181;&#155;&#173;           > B0 36 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD9BB4CF20, 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 0x000001AD9BB52150, 16 bytes long.
 Data: <&#248;5&#181;&#155;&#173;           > F8 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AD9BB522E0, 16 bytes long.
 Data: <&#208;5&#181;&#155;&#173;           > D0 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD9BB52EC0, 16 bytes long.
 Data: <&#168;5&#181;&#155;&#173;           > A8 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AD9BB52240, 16 bytes long.
 Data: < 5&#181;&#155;&#173;           > 80 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AD9BB52E20, 16 bytes long.
 Data: <X5&#181;&#155;&#173;           > 58 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AD9BB52BF0, 16 bytes long.
 Data: <05&#181;&#155;&#173;           > 30 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AD9BB521F0, 16 bytes long.
 Data: <&#240;&#179;&#180;&#155;&#173;           > F0 B3 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AD9BB4B3F0, 40 bytes long.
 Data: <&#240;!&#181;&#155;&#173;   P&#186;e &#173;   > F0 21 B5 9B AD 01 00 00 50 BA 65 9D AD 01 00 00 
{255} normal block at 0x000001AD9BB52920, 16 bytes long.
 Data: < 5&#181;&#155;&#173;           > 10 35 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AD9BB526F0, 16 bytes long.
 Data: <&#232;4&#181;&#155;&#173;           > E8 34 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AD9BB4D460, 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 0x000001AD9BB52600, 16 bytes long.
 Data: <&#192;4&#181;&#155;&#173;           > C0 34 B5 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AD9BB534C0, 992 bytes long.
 Data: < &&#181;&#155;&#173;   `&#212;&#180;&#155;&#173;   > 00 26 B5 9B AD 01 00 00 60 D4 B4 9B AD 01 00 00 
{87} normal block at 0x000001AD9BB4CC20, 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 0x000001AD9BB46540, 16 bytes long.
 Data: <&#192;&#184;&#180;&#155;&#173;           > C0 B8 B4 9B AD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001AD9BB4B8C0, 40 bytes long.
 Data: <@e&#180;&#155;&#173;    &#204;&#180;&#155;&#173;   > 40 65 B4 9B AD 01 00 00 20 CC B4 9B AD 01 00 00 
{64} normal block at 0x000001AD9BB470D0, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD9BB46BD0, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD9BB464F0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD9BB46680, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AD9BB47260, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AD9BB465E0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AD9BB47210, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AD9BB46F40, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AD9BB46B80, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AD9BB46590, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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