Task 38617015

Name p38_2_A16_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND9955_0
Workunit 31568758
Created 18 Apr 2026, 0:56:49 UTC
Sent 18 Apr 2026, 0:56:58 UTC
Report deadline 23 Apr 2026, 0:56:58 UTC
Received 23 Apr 2026, 3:35:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 6 hours 25 min 40 sec
CPU time 6 hours 25 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.80 MB
Peak swap size 12.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:27:24 (6304): wrapper (7.9.26016): starting
23:27:24 (6304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
23:27:26 (6304): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:27:26 (6304): 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\8\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\8\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
05:34:41 (6304): C:/Windows/system32/cmd.exe exited; CPU time 23140.843750
05:34:41 (6304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 281636957 bytes.
Dumping objects ->
{3835247} normal block at 0x000001B78BFD8D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001B78A274DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001B78A274880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000001B78A274D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001B78A274810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000001B78BFEB500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001B78BFFE730, 102 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) : {3835158} normal block at 0x000001B78A26DCF0, 8 bytes long.
 Data: <  h&#138;&#183;   > 00 00 68 8A B7 01 00 00 
{3834544} normal block at 0x000001B78BFFF020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001B78A26D1B0, 8 bytes long.
 Data: <P&#213;%&#138;&#183;   > 50 D5 25 8A B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B78A260A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B78A2622B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001B78A275420, 16 bytes long.
 Data: < g'&#138;&#183;           > 08 67 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B78A276190, 16 bytes long.
 Data: <&#224;f'&#138;&#183;           > E0 66 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B78A271130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001B78A275BF0, 16 bytes long.
 Data: <&#184;f'&#138;&#183;           > B8 66 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B78A275BA0, 16 bytes long.
 Data: < f'&#138;&#183;           > 90 66 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B78A275830, 16 bytes long.
 Data: <hf'&#138;&#183;           > 68 66 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B78A275790, 16 bytes long.
 Data: <@f'&#138;&#183;           > 40 66 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B78A2748F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001B78A276000, 16 bytes long.
 Data: <  &&#138;&#183;           > 98 05 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B78A270A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001B78A275740, 16 bytes long.
 Data: <p &&#138;&#183;           > 70 05 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B78A275A10, 16 bytes long.
 Data: <H &&#138;&#183;           > 48 05 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B78A275DD0, 16 bytes long.
 Data: <  &&#138;&#183;           > 20 05 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B78A2759C0, 16 bytes long.
 Data: <&#248; &&#138;&#183;           > F8 04 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B78A275AB0, 16 bytes long.
 Data: <&#208; &&#138;&#183;           > D0 04 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B78A275E70, 16 bytes long.
 Data: <&#168; &&#138;&#183;           > A8 04 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B78A270C50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001B78A2756F0, 16 bytes long.
 Data: <  &&#138;&#183;           > 80 04 26 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B78A260480, 320 bytes long.
 Data: <&#240;V'&#138;&#183;   P '&#138;&#183;   > F0 56 27 8A B7 01 00 00 50 0C 27 8A B7 01 00 00 
{268} normal block at 0x000001B78A275D80, 16 bytes long.
 Data: < f'&#138;&#183;           > 20 66 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B78A275B50, 16 bytes long.
 Data: <&#248;e'&#138;&#183;           > F8 65 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B78A270FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001B78A275F60, 16 bytes long.
 Data: <&#208;e'&#138;&#183;           > D0 65 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B78A270EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001B78A2754C0, 16 bytes long.
 Data: < e'&#138;&#183;           > 18 65 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B78A275970, 16 bytes long.
 Data: <&#240;d'&#138;&#183;           > F0 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B78A275C40, 16 bytes long.
 Data: <&#200;d'&#138;&#183;           > C8 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B78A2758D0, 16 bytes long.
 Data: <&#160;d'&#138;&#183;           > A0 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B78A275650, 16 bytes long.
 Data: <xd'&#138;&#183;           > 78 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B78A275920, 16 bytes long.
 Data: <Pd'&#138;&#183;           > 50 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B78A275560, 16 bytes long.
 Data: <&#208;I'&#138;&#183;           > D0 49 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B78A2749D0, 40 bytes long.
 Data: <`U'&#138;&#183;    &#181;&#254;&#139;&#183;   > 60 55 27 8A B7 01 00 00 00 B5 FE 8B B7 01 00 00 
{254} normal block at 0x000001B78A275D30, 16 bytes long.
 Data: <0d'&#138;&#183;           > 30 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B78A275600, 16 bytes long.
 Data: < d'&#138;&#183;           > 08 64 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B78A270830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001B78A2755B0, 16 bytes long.
 Data: <&#224;c'&#138;&#183;           > E0 63 27 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B78A2763E0, 992 bytes long.
 Data: <&#176;U'&#138;&#183;   0 '&#138;&#183;   > B0 55 27 8A B7 01 00 00 30 08 27 8A B7 01 00 00 
{86} normal block at 0x000001B78A270D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001B78A26CF30, 16 bytes long.
 Data: <P&#236;%&#138;&#183;           > 50 EC 25 8A B7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B78A25EC50, 40 bytes long.
 Data: <0&#207;&&#138;&#183;   p '&#138;&#183;   > 30 CF 26 8A B7 01 00 00 70 0D 27 8A B7 01 00 00 
{63} normal block at 0x000001B78A26D070, 16 bytes long.
 Data: < &#234;]Z&#246;           > 80 EA 5D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B78A26DBB0, 16 bytes long.
 Data: <@&#233;]Z&#246;           > 40 E9 5D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B78A26DC50, 16 bytes long.
 Data: <&#248;WZZ&#246;           > F8 57 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B78A26DC00, 16 bytes long.
 Data: <&#216;WZZ&#246;           > D8 57 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B78A26DD40, 16 bytes long.
 Data: <P ZZ&#246;           > 50 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B78A26D700, 16 bytes long.
 Data: <0 ZZ&#246;           > 30 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B78A26D6B0, 16 bytes long.
 Data: <&#224; ZZ&#246;           > E0 02 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B78A26D5C0, 16 bytes long.
 Data: <  ZZ&#246;           > 10 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B78A26D160, 16 bytes long.
 Data: <p ZZ&#246;           > 70 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B78A26DB60, 16 bytes long.
 Data: < &#192;XZ&#246;           > 18 C0 58 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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