Task 38617622

Name TYK2_A12_A08_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND0488_1
Workunit 31558946
Created 18 Apr 2026, 5:55:42 UTC
Sent 18 Apr 2026, 5:56:01 UTC
Report deadline 23 Apr 2026, 5:56:01 UTC
Received 18 Apr 2026, 14:49:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 4 hours 47 min 7 sec
CPU time 4 hours 47 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.34 MB
Peak swap size 6.94 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:08:09 (71508): wrapper (7.9.26016): starting
12:08:09 (71508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
run.bat
run.sh
12:08:10 (71508): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:08:11 (71508): 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
16:48:54 (71508): C:/Windows/system32/cmd.exe exited; CPU time 17227.812500
16:48:54 (71508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 345781015 bytes.
Dumping objects ->
{3835254} normal block at 0x0000021CE9B8B8F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000021CE9B8BF10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000021CE9B8C0D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x0000021CE9B8BEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000021CE800DDD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x0000021CE9B2C0D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000021CE9BD27B0, 141 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) : {3835165} normal block at 0x0000021CE8006EE0, 8 bytes long.
 Data: <  &#167;&#233;    > 00 00 A7 E9 1C 02 00 00 
{3834551} normal block at 0x0000021CE9BD23A0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000021CE80072A0, 8 bytes long.
 Data: < &#140;&#193;&#233;    > 00 8C C1 E9 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021CE80118D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CE7FFB240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000021CE8012FA0, 16 bytes long.
 Data: <H@ &#232;            > 48 40 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021CE8012F00, 16 bytes long.
 Data: < @ &#232;            > 20 40 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021CE800BAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000021CE8012EB0, 16 bytes long.
 Data: <&#248;? &#232;            > F8 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021CE8013630, 16 bytes long.
 Data: <&#208;? &#232;            > D0 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021CE8012E60, 16 bytes long.
 Data: <&#168;? &#232;            > A8 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CE8012C80, 16 bytes long.
 Data: < ? &#232;            > 80 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021CE800D740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000021CE8012C30, 16 bytes long.
 Data: < &#190;&#255;&#231;            > 98 BE FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CE800BA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000021CE8012B90, 16 bytes long.
 Data: <p&#190;&#255;&#231;            > 70 BE FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021CE8013540, 16 bytes long.
 Data: <H&#190;&#255;&#231;            > 48 BE FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021CE8012B40, 16 bytes long.
 Data: < &#190;&#255;&#231;            > 20 BE FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021CE8012AA0, 16 bytes long.
 Data: <&#248;&#189;&#255;&#231;            > F8 BD FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021CE8012A50, 16 bytes long.
 Data: <&#208;&#189;&#255;&#231;            > D0 BD FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CE8012960, 16 bytes long.
 Data: <&#168;&#189;&#255;&#231;            > A8 BD FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021CE800C670, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x0000021CE8012E10, 16 bytes long.
 Data: < &#189;&#255;&#231;            > 80 BD FF E7 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021CE7FFBD80, 320 bytes long.
 Data: < . &#232;    p&#198; &#232;    > 10 2E 01 E8 1C 02 00 00 70 C6 00 E8 1C 02 00 00 
{271} normal block at 0x0000021CE8013040, 16 bytes long.
 Data: <`? &#232;            > 60 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021CE8013310, 16 bytes long.
 Data: <8? &#232;            > 38 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021CE800BB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000021CE80131D0, 16 bytes long.
 Data: < ? &#232;            > 10 3F 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021CE800C190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000021CE8012A00, 16 bytes long.
 Data: <X> &#232;            > 58 3E 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021CE80134F0, 16 bytes long.
 Data: <0> &#232;            > 30 3E 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021CE8013130, 16 bytes long.
 Data: < > &#232;            > 08 3E 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021CE8012AF0, 16 bytes long.
 Data: <&#224;= &#232;            > E0 3D 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021CE80138B0, 16 bytes long.
 Data: <&#184;= &#232;            > B8 3D 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021CE8012DC0, 16 bytes long.
 Data: < = &#232;            > 90 3D 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021CE8012D70, 16 bytes long.
 Data: < &#216; &#232;            > 90 D8 00 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021CE800D890, 40 bytes long.
 Data: <p- &#232;    &#208;&#192;&#178;&#233;    > 70 2D 01 E8 1C 02 00 00 D0 C0 B2 E9 1C 02 00 00 
{257} normal block at 0x0000021CE80136D0, 16 bytes long.
 Data: <p= &#232;            > 70 3D 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021CE80134A0, 16 bytes long.
 Data: <H= &#232;            > 48 3D 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021CE800C550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000021CE8012CD0, 16 bytes long.
 Data: < = &#232;            > 20 3D 01 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021CE8013D20, 992 bytes long.
 Data: <&#208;, &#232;    P&#197; &#232;    > D0 2C 01 E8 1C 02 00 00 50 C5 00 E8 1C 02 00 00 
{89} normal block at 0x0000021CE800BE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000021CE80078E0, 16 bytes long.
 Data: <&#176;&#215; &#232;            > B0 D7 00 E8 1C 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000021CE800D7B0, 40 bytes long.
 Data: <&#224;x &#232;    0&#190; &#232;    > E0 78 00 E8 1C 02 00 00 30 BE 00 E8 1C 02 00 00 
{66} normal block at 0x0000021CE8007520, 16 bytes long.
 Data: < &#234;6&#175;&#246;           > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021CE8006E90, 16 bytes long.
 Data: <@&#233;6&#175;&#246;           > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021CE8007750, 16 bytes long.
 Data: <&#248;W3&#175;&#246;           > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021CE8007890, 16 bytes long.
 Data: <&#216;W3&#175;&#246;           > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021CE8006DF0, 16 bytes long.
 Data: <P 3&#175;&#246;           > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021CE80073E0, 16 bytes long.
 Data: <0 3&#175;&#246;           > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021CE8007160, 16 bytes long.
 Data: <&#224; 3&#175;&#246;           > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021CE8006E40, 16 bytes long.
 Data: <  3&#175;&#246;           > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021CE8007700, 16 bytes long.
 Data: <p 3&#175;&#246;           > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021CE8007570, 16 bytes long.
 Data: < &#192;1&#175;&#246;           > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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