Task 38610234

Name tnks2_A15_A17_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND9585_1
Workunit 31563165
Created 15 Apr 2026, 7:54:19 UTC
Sent 15 Apr 2026, 7:54:25 UTC
Report deadline 20 Apr 2026, 7:54:25 UTC
Received 15 Apr 2026, 23:15:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 3 hours 45 min 15 sec
CPU time 3 hours 26 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.55 MB
Peak swap size 12.84 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:29:23 (29824): wrapper (7.9.26016): starting
21:29:23 (29824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
21:29:24 (29824): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:29:24 (29824): 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:\Boinc\004\slots\1\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:\Boinc\004\slots\1\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
01:14:35 (29824): C:/Windows/system32/cmd.exe exited; CPU time 12361.515625
01:14:35 (29824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 460059871 bytes.
Dumping objects ->
{3835553} normal block at 0x00000102246B06C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x00000102265AF430, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x00000102265B0B10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x00000102265AFF10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x00000102265AFD90, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x00000102246B0650, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x000001022471A160, 140 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) : {3835464} normal block at 0x00000102246ADBB0, 8 bytes long.
 Data: <  &#187;$    > 00 00 BB 24 02 01 00 00 
{3834689} normal block at 0x000001022471A230, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000102246AD1B0, 8 bytes long.
 Data: < &#215;i$    > 80 D7 69 24 02 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000102246A11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000102246A1AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000102246B5E90, 16 bytes long.
 Data: <8fk$            > 38 66 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000102246B5CB0, 16 bytes long.
 Data: < fk$            > 10 66 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000102246B1180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000102246B5DF0, 16 bytes long.
 Data: <&#232;ek$            > E8 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000102246B55D0, 16 bytes long.
 Data: <&#192;ek$            > C0 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000102246B6110, 16 bytes long.
 Data: < ek$            > 98 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000102246B5710, 16 bytes long.
 Data: <pek$            > 70 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000102246B0340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000102246B62A0, 16 bytes long.
 Data: <&#184; j$            > B8 07 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000102246B17E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000102246B60C0, 16 bytes long.
 Data: <  j$            > 90 07 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000102246B5580, 16 bytes long.
 Data: <h j$            > 68 07 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000102246B54E0, 16 bytes long.
 Data: <@ j$            > 40 07 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000102246B5DA0, 16 bytes long.
 Data: <  j$            > 18 07 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000102246B6070, 16 bytes long.
 Data: <&#240; j$            > F0 06 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000102246B5760, 16 bytes long.
 Data: <&#200; j$            > C8 06 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000102246B1660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000102246B5490, 16 bytes long.
 Data: <&#160; j$            > A0 06 6A 24 02 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000102246A06A0, 320 bytes long.
 Data: < Tk$    ` k$    > 90 54 6B 24 02 01 00 00 60 16 6B 24 02 01 00 00 
{276} normal block at 0x00000102246B6020, 16 bytes long.
 Data: <Pek$            > 50 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000102246B53A0, 16 bytes long.
 Data: <(ek$            > 28 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000102246B0F40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000102246B5FD0, 16 bytes long.
 Data: < ek$            > 00 65 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000102246B0AC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000102246B5530, 16 bytes long.
 Data: <Hdk$            > 48 64 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000102246B5620, 16 bytes long.
 Data: < dk$            > 20 64 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000102246B57B0, 16 bytes long.
 Data: <&#248;ck$            > F8 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000102246B5C60, 16 bytes long.
 Data: <&#208;ck$            > D0 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000102246B6200, 16 bytes long.
 Data: <&#168;ck$            > A8 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000102246B5C10, 16 bytes long.
 Data: < ck$            > 80 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000102246B5F80, 16 bytes long.
 Data: <0 k$            > 30 07 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000102246B0730, 40 bytes long.
 Data: < _k$    P k$    > 80 5F 6B 24 02 01 00 00 50 06 6B 24 02 01 00 00 
{262} normal block at 0x00000102246B5850, 16 bytes long.
 Data: <`ck$            > 60 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000102246B5E40, 16 bytes long.
 Data: <8ck$            > 38 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000102246B1840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000102246B5D00, 16 bytes long.
 Data: < ck$            > 10 63 6B 24 02 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000102246B6310, 992 bytes long.
 Data: < ]k$    @ k$    > 00 5D 6B 24 02 01 00 00 40 18 6B 24 02 01 00 00 
{94} normal block at 0x00000102246B1240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000102246ADA20, 16 bytes long.
 Data: <p&#229;i$            > 70 E5 69 24 02 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001022469E570, 40 bytes long.
 Data: < &#218;j$    @ k$    > 20 DA 6A 24 02 01 00 00 40 12 6B 24 02 01 00 00 
{71} normal block at 0x00000102246AD660, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000102246ADC50, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000102246ADAC0, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000102246AD340, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000102246AD890, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000102246AD7A0, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000102246AD840, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000102246AD8E0, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000102246AD160, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000102246ADB60, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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