Task 38581678

Name JNK1_A20_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND6954_0
Workunit 31546131
Created 12 Dec 2025, 12:46:30 UTC
Sent 12 Dec 2025, 12:46:38 UTC
Report deadline 17 Dec 2025, 12:46:38 UTC
Received 14 Dec 2025, 11:26:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 10 hours 13 min 19 sec
CPU time 9 hours 29 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.11 MB
Peak swap size 5.23 GB
Peak disk usage 3.98 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:12:20 (18012): wrapper (7.9.26016): starting
17:12:20 (18012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
17:12:23 (18012): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:12:23 (18012): 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\3\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\3\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
03:22:37 (18012): C:/Windows/system32/cmd.exe exited; CPU time 34147.234375
03:22:37 (18012): 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: 543468729 bytes.
Dumping objects ->
{3835215} normal block at 0x000001BAEF766DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001BAEF7673C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001BAEF766FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000001BAEF7672E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001BAEF767740, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000001BAF136CC00, 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) : {3835127} normal block at 0x000001BAEF73EB10, 8 bytes long.
 Data: <   &#241;&#186;   > 00 00 11 F1 BA 01 00 00 
{3833943} normal block at 0x000001BAEF73EC50, 8 bytes long.
 Data: < m@&#241;&#186;   > 10 6D 40 F1 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001BAEF740920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BAEF726000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001BAEF736290, 16 bytes long.
 Data: < .t&#239;&#186;           > 18 2E 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BAEF736150, 16 bytes long.
 Data: <&#240;-t&#239;&#186;           > F0 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BAEF73B9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001BAEF736FB0, 16 bytes long.
 Data: <&#200;-t&#239;&#186;           > C8 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BAEF736CE0, 16 bytes long.
 Data: <&#160;-t&#239;&#186;           > A0 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BAEF736C90, 16 bytes long.
 Data: <x-t&#239;&#186;           > 78 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BAEF736C40, 16 bytes long.
 Data: <P-t&#239;&#186;           > 50 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BAEF73CD90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001BAEF736BF0, 16 bytes long.
 Data: < _r&#239;&#186;           > 98 5F 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BAEF73B780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001BAEF7361F0, 16 bytes long.
 Data: <p_r&#239;&#186;           > 70 5F 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BAEF736BA0, 16 bytes long.
 Data: <H_r&#239;&#186;           > 48 5F 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BAEF736F60, 16 bytes long.
 Data: < _r&#239;&#186;           > 20 5F 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BAEF736AB0, 16 bytes long.
 Data: <&#248;^r&#239;&#186;           > F8 5E 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BAEF73EA70, 16 bytes long.
 Data: <&#208;^r&#239;&#186;           > D0 5E 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BAEF73E9D0, 16 bytes long.
 Data: <&#168;^r&#239;&#186;           > A8 5E 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BAEF73BC60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x000001BAEF73E980, 16 bytes long.
 Data: < ^r&#239;&#186;           > 80 5E 72 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BAEF725E80, 320 bytes long.
 Data: < &#233;s&#239;&#186;   `&#188;s&#239;&#186;   > 80 E9 73 EF BA 01 00 00 60 BC 73 EF BA 01 00 00 
{267} normal block at 0x000001BAEF73EA20, 16 bytes long.
 Data: <0-t&#239;&#186;           > 30 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BAEF73E930, 16 bytes long.
 Data: < -t&#239;&#186;           > 08 2D 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BAEF73BC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001BAEF73E890, 16 bytes long.
 Data: <&#224;,t&#239;&#186;           > E0 2C 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BAEF73B960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001BAEF73EF70, 16 bytes long.
 Data: <(,t&#239;&#186;           > 28 2C 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BAEF73EE30, 16 bytes long.
 Data: < ,t&#239;&#186;           > 00 2C 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BAEF73EF20, 16 bytes long.
 Data: <&#216;+t&#239;&#186;           > D8 2B 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BAEF73ED90, 16 bytes long.
 Data: <&#176;+t&#239;&#186;           > B0 2B 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BAEF73ECF0, 16 bytes long.
 Data: < +t&#239;&#186;           > 88 2B 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BAEF73EED0, 16 bytes long.
 Data: <`+t&#239;&#186;           > 60 2B 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BAEF73ECA0, 16 bytes long.
 Data: < &#209;s&#239;&#186;           > 80 D1 73 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BAEF73D180, 40 bytes long.
 Data: <&#160;&#236;s&#239;&#186;    &#204;6&#241;&#186;   > A0 EC 73 EF BA 01 00 00 00 CC 36 F1 BA 01 00 00 
{253} normal block at 0x000001BAEF73EDE0, 16 bytes long.
 Data: <@+t&#239;&#186;           > 40 2B 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BAEF73ED40, 16 bytes long.
 Data: < +t&#239;&#186;           > 18 2B 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BAEF73AE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001BAEF73EAC0, 16 bytes long.
 Data: <&#240;*t&#239;&#186;           > F0 2A 74 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001BAEF742AF0, 992 bytes long.
 Data: <&#192;&#234;s&#239;&#186;    &#174;s&#239;&#186;   > C0 EA 73 EF BA 01 00 00 80 AE 73 EF BA 01 00 00 
{85} normal block at 0x000001BAEF73B480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001BAEF7366F0, 16 bytes long.
 Data: <&#240;&#209;s&#239;&#186;           > F0 D1 73 EF BA 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001BAEF73D1F0, 40 bytes long.
 Data: <&#240;fs&#239;&#186;    &#180;s&#239;&#186;   > F0 66 73 EF BA 01 00 00 80 B4 73 EF BA 01 00 00 
{62} normal block at 0x000001BAEF736920, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BAEF736EC0, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BAEF7361A0, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BAEF7366A0, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BAEF736510, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BAEF736650, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BAEF736790, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BAEF736600, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BAEF7369C0, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001BAEF736380, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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