Task 38617302

Name p38_2_A14_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND4308_0
Workunit 31568996
Created 18 Apr 2026, 3:15:43 UTC
Sent 18 Apr 2026, 3:15:52 UTC
Report deadline 23 Apr 2026, 3:15:52 UTC
Received 18 Apr 2026, 22:14:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 6 hours 13 min 44 sec
CPU time 6 hours 13 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.84 MB
Peak swap size 14.34 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
19:20:10 (31368): wrapper (7.9.26016): starting
19:20:10 (31368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
19:20:14 (31368): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:20:14 (31368): 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\74\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\74\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
01:13:23 (31368): C:/Windows/system32/cmd.exe exited; CPU time 22424.218750
01:13:23 (31368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 303119819 bytes.
Dumping objects ->
{3835297} normal block at 0x000001578A431910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001578A4318A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001578A4313D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001578A431AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001578A431050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001578A4DC150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001578A4DAA90, 180 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) : {3835208} normal block at 0x0000015788710BC0, 8 bytes long.
 Data: <   &#138;W   > 00 00 13 8A 57 01 00 00 
{3834567} normal block at 0x000001578A4DA8B0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000015788710620, 8 bytes long.
 Data: <&#128;&#235;~ W   > 80 EB 7E 88 57 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000015788710E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000157886FB6A0, 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 0x00000157887067E0, 16 bytes long.
 Data: <&#168;$q W           > A8 24 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015788706790, 16 bytes long.
 Data: <&#128;$q W           > 80 24 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001578870CC00, 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 0x00000157887066F0, 16 bytes long.
 Data: <X$q W           > 58 24 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015788706470, 16 bytes long.
 Data: <0$q W           > 30 24 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015788706420, 16 bytes long.
 Data: < $q W           > 08 24 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000157887063D0, 16 bytes long.
 Data: <&#224;#q W           > E0 23 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001578870AAC0, 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 0x0000015788706380, 16 bytes long.
 Data: < &#171;o W           > 88 AB 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001578870CD80, 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 0x0000015788706240, 16 bytes long.
 Data: <`&#171;o W           > 60 AB 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015788706920, 16 bytes long.
 Data: <8&#171;o W           > 38 AB 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000157887061F0, 16 bytes long.
 Data: < &#171;o W           > 10 AB 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000157887066A0, 16 bytes long.
 Data: <&#232;&#170;o W           > E8 AA 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015788710CB0, 16 bytes long.
 Data: <&#192;&#170;o W           > C0 AA 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015788710A80, 16 bytes long.
 Data: < &#170;o W           > 98 AA 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001578870CFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000015788710B70, 16 bytes long.
 Data: <p&#170;o W           > 70 AA 6F 88 57 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000157886FAA70, 320 bytes long.
 Data: <p q W   &#192;&#207;p W   > 70 0B 71 88 57 01 00 00 C0 CF 70 88 57 01 00 00 
{267} normal block at 0x0000015788710B20, 16 bytes long.
 Data: <&#192;#q W           > C0 23 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015788710580, 16 bytes long.
 Data: < #q W           > 98 23 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001578870D6E0, 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 0x0000015788710C10, 16 bytes long.
 Data: <p#q W           > 70 23 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001578870CBA0, 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 0x0000015788710A30, 16 bytes long.
 Data: <&#184;"q W           > B8 22 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000157887109E0, 16 bytes long.
 Data: <&#144;"q W           > 90 22 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015788710990, 16 bytes long.
 Data: <h"q W           > 68 22 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015788710AD0, 16 bytes long.
 Data: <@"q W           > 40 22 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015788710940, 16 bytes long.
 Data: < "q W           > 18 22 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000157887108A0, 16 bytes long.
 Data: <&#240;!q W           > F0 21 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000157887108F0, 16 bytes long.
 Data: <&#240;&#172;p W           > F0 AC 70 88 57 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001578870ACF0, 40 bytes long.
 Data: <&#240; q W   P&#193;M&#138;W   > F0 08 71 88 57 01 00 00 50 C1 4D 8A 57 01 00 00 
{253} normal block at 0x0000015788710C60, 16 bytes long.
 Data: <&#208;!q W           > D0 21 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015788710850, 16 bytes long.
 Data: <&#168;!q W           > A8 21 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001578870CD20, 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 0x0000015788710710, 16 bytes long.
 Data: <&#128;!q W           > 80 21 71 88 57 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000015788712180, 992 bytes long.
 Data: <  q W    &#205;p W   > 10 07 71 88 57 01 00 00 20 CD 70 88 57 01 00 00 
{85} normal block at 0x000001578870D080, 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 0x0000015788706600, 16 bytes long.
 Data: <&#176;&#174;p W           > B0 AE 70 88 57 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001578870AEB0, 40 bytes long.
 Data: < fp W   &#128;&#208;p W   > 00 66 70 88 57 01 00 00 80 D0 70 88 57 01 00 00 
{62} normal block at 0x0000015788706B50, 16 bytes long.
 Data: <&#128;&#234;&#203;&#219;&#247;           > 80 EA CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015788705F20, 16 bytes long.
 Data: <@&#233;&#203;&#219;&#247;           > 40 E9 CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000157887061A0, 16 bytes long.
 Data: <&#248;W&#200;&#219;&#247;           > F8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000157887064C0, 16 bytes long.
 Data: <&#216;W&#200;&#219;&#247;           > D8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015788705D40, 16 bytes long.
 Data: <P &#200;&#219;&#247;           > 50 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015788705CF0, 16 bytes long.
 Data: <0 &#200;&#219;&#247;           > 30 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000157887060B0, 16 bytes long.
 Data: <&#224; &#200;&#219;&#247;           > E0 02 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015788705ED0, 16 bytes long.
 Data: <  &#200;&#219;&#247;           > 10 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000015788706880, 16 bytes long.
 Data: <p &#200;&#219;&#247;           > 70 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000015788706330, 16 bytes long.
 Data: < &#192;&#198;&#219;&#247;           > 18 C0 C6 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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