Task 38623019

Name p38_2_A02_A10_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND5988_0
Workunit 31573697
Created 21 Apr 2026, 3:49:01 UTC
Sent 21 Apr 2026, 3:49:05 UTC
Report deadline 26 Apr 2026, 3:49:05 UTC
Received 21 Apr 2026, 20:51:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 17 hours 2 min 29 sec
CPU time 3 days 13 hours 23 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.86 MB
Peak swap size 12.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:49:51 (21160): wrapper (7.9.26016): starting
09:49:51 (21160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
09:49:52 (21160): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:49:52 (21160): 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\0\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\0\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
15:47:53 (21160): C:/Windows/system32/cmd.exe exited; CPU time 307428.734375
15:47:53 (21160): 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: 353131735 bytes.
Dumping objects ->
{3835227} normal block at 0x0000026EC11445F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000026EC1144AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000026EC1144890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000026EC1144C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000026EC1144820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000026EC2F55100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000026EC2F6E7D0, 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) : {3835138} normal block at 0x0000026EC113CFA0, 8 bytes long.
 Data: <  ^&#193;n   > 00 00 5E C1 6E 02 00 00 
{3834536} normal block at 0x0000026EC2F6E720, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000026EC113D8B0, 8 bytes long.
 Data: <P&#214; &#193;n   > 50 D6 12 C1 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000026EC1131530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026EC1131E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000026EC1145C80, 16 bytes long.
 Data: <xd &#193;n           > 78 64 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026EC1145AA0, 16 bytes long.
 Data: <Pd &#193;n           > 50 64 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026EC1140D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000026EC1145370, 16 bytes long.
 Data: <(d &#193;n           > 28 64 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026EC1145A00, 16 bytes long.
 Data: < d &#193;n           > 00 64 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026EC1145910, 16 bytes long.
 Data: <&#216;c &#193;n           > D8 63 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026EC11452D0, 16 bytes long.
 Data: <&#176;c &#193;n           > B0 63 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026EC11449E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000026EC11459B0, 16 bytes long.
 Data: < &#237; &#193;n           > 18 ED 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026EC11414A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000026EC1145820, 16 bytes long.
 Data: <&#240;&#236; &#193;n           > F0 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026EC1145280, 16 bytes long.
 Data: <&#200;&#236; &#193;n           > C8 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026EC1146040, 16 bytes long.
 Data: <&#160;&#236; &#193;n           > A0 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026EC1145FA0, 16 bytes long.
 Data: <x&#236; &#193;n           > 78 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026EC1145CD0, 16 bytes long.
 Data: <P&#236; &#193;n           > 50 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026EC1145640, 16 bytes long.
 Data: <(&#236; &#193;n           > 28 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026EC1141260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000026EC1145F50, 16 bytes long.
 Data: < &#236; &#193;n           > 00 EC 12 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026EC112EC00, 320 bytes long.
 Data: <P_ &#193;n   `  &#193;n   > 50 5F 14 C1 6E 02 00 00 60 12 14 C1 6E 02 00 00 
{273} normal block at 0x0000026EC1145F00, 16 bytes long.
 Data: < c &#193;n           > 90 63 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026EC1145500, 16 bytes long.
 Data: <hc &#193;n           > 68 63 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026EC1140C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000026EC1145730, 16 bytes long.
 Data: <@c &#193;n           > 40 63 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026EC11410E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000026EC1145EB0, 16 bytes long.
 Data: < b &#193;n           > 88 62 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EC11451E0, 16 bytes long.
 Data: <`b &#193;n           > 60 62 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026EC11455F0, 16 bytes long.
 Data: <8b &#193;n           > 38 62 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026EC11457D0, 16 bytes long.
 Data: < b &#193;n           > 10 62 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026EC11454B0, 16 bytes long.
 Data: <&#232;a &#193;n           > E8 61 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026EC1145780, 16 bytes long.
 Data: <&#192;a &#193;n           > C0 61 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026EC1145DC0, 16 bytes long.
 Data: <pI &#193;n           > 70 49 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026EC1144970, 40 bytes long.
 Data: <&#192;] &#193;n    Q&#245;&#194;n   > C0 5D 14 C1 6E 02 00 00 00 51 F5 C2 6E 02 00 00 
{259} normal block at 0x0000026EC1145A50, 16 bytes long.
 Data: <&#160;a &#193;n           > A0 61 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026EC11455A0, 16 bytes long.
 Data: <xa &#193;n           > 78 61 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026EC1141500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000026EC1145550, 16 bytes long.
 Data: <Pa &#193;n           > 50 61 14 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026EC1146150, 992 bytes long.
 Data: <PU &#193;n      &#193;n   > 50 55 14 C1 6E 02 00 00 00 15 14 C1 6E 02 00 00 
{91} normal block at 0x0000026EC1140B40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000026EC113D950, 16 bytes long.
 Data: <   &#193;n           > 90 02 13 C1 6E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000026EC1130290, 40 bytes long.
 Data: <P&#217; &#193;n   @  &#193;n   > 50 D9 13 C1 6E 02 00 00 40 0B 14 C1 6E 02 00 00 
{68} normal block at 0x0000026EC113DDB0, 16 bytes long.
 Data: < &#234; g&#247;           > 80 EA 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026EC113D090, 16 bytes long.
 Data: <@&#233; g&#247;           > 40 E9 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026EC113D040, 16 bytes long.
 Data: <&#248;W&#255;f&#247;           > F8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026EC113D810, 16 bytes long.
 Data: <&#216;W&#255;f&#247;           > D8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026EC113D270, 16 bytes long.
 Data: <P &#255;f&#247;           > 50 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026EC113DB80, 16 bytes long.
 Data: <0 &#255;f&#247;           > 30 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026EC113CFF0, 16 bytes long.
 Data: <&#224; &#255;f&#247;           > E0 02 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026EC113D130, 16 bytes long.
 Data: <  &#255;f&#247;           > 10 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026EC113D720, 16 bytes long.
 Data: <p &#255;f&#247;           > 70 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026EC113D630, 16 bytes long.
 Data: < &#192;&#253;f&#247;           > 18 C0 FD 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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