Task 38622885

Name p38_2_A18_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND3368_0
Workunit 31573581
Created 21 Apr 2026, 1:09:05 UTC
Sent 21 Apr 2026, 1:09:15 UTC
Report deadline 26 Apr 2026, 1:09:15 UTC
Received 21 Apr 2026, 17:10:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 10 hours 6 min 27 sec
CPU time 10 hours 6 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.83 MB
Peak swap size 5.33 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:41:50 (31440): wrapper (7.9.26016): starting
08:41:50 (31440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
08:41:52 (31440): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:41:52 (31440): 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\10\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\10\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
19:08:19 (31440): C:/Windows/system32/cmd.exe exited; CPU time 36387.968750
19:08:19 (31440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 635530596 bytes.
Dumping objects ->
{3835279} normal block at 0x0000019096230920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000019096230840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000019096231090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000019096231560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000019096230CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x00000190962DCAD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000019096260D90, 85 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) : {3835190} normal block at 0x00000190946E7CE0, 8 bytes long.
 Data: <  l&#148;    > 00 00 6C 94 90 01 00 00 
{3834561} normal block at 0x0000019096260CF0, 85 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 0x00000190946E6E80, 8 bytes long.
 Data: <&#176;3+&#150;    > B0 33 2B 96 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000190946F1D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000190946ECE60, 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 0x00000190946F2DD0, 16 bytes long.
 Data: <xCo&#148;            > 78 43 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000190946F2D80, 16 bytes long.
 Data: <PCo&#148;            > 50 43 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000190946ED530, 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 0x00000190946F3AF0, 16 bytes long.
 Data: <(Co&#148;            > 28 43 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000190946F3280, 16 bytes long.
 Data: < Co&#148;            > 00 43 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190946F2CE0, 16 bytes long.
 Data: <&#216;Bo&#148;            > D8 42 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000190946F3140, 16 bytes long.
 Data: <&#176;Bo&#148;            > B0 42 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000190946EBC50, 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 0x00000190946F3B40, 16 bytes long.
 Data: <&#248;&#205;n&#148;            > F8 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000190946ED770, 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 0x00000190946F39B0, 16 bytes long.
 Data: <&#208;&#205;n&#148;            > D0 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190946F3410, 16 bytes long.
 Data: <&#168;&#205;n&#148;            > A8 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000190946F3820, 16 bytes long.
 Data: < &#205;n&#148;            > 80 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190946F2C90, 16 bytes long.
 Data: <X&#205;n&#148;            > 58 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000190946F3910, 16 bytes long.
 Data: <0&#205;n&#148;            > 30 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000190946F3000, 16 bytes long.
 Data: < &#205;n&#148;            > 08 CD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000190946ED470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000190946F37D0, 16 bytes long.
 Data: <&#224;&#204;n&#148;            > E0 CC 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000190946ECCE0, 320 bytes long.
 Data: <&#208;7o&#148;    p&#212;n&#148;    > D0 37 6F 94 90 01 00 00 70 D4 6E 94 90 01 00 00 
{271} normal block at 0x00000190946F3AA0, 16 bytes long.
 Data: < Bo&#148;            > 90 42 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000190946F3370, 16 bytes long.
 Data: <hBo&#148;            > 68 42 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000190946ED410, 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 0x00000190946F31E0, 16 bytes long.
 Data: <@Bo&#148;            > 40 42 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000190946ED2F0, 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 0x00000190946F3B90, 16 bytes long.
 Data: < Ao&#148;            > 88 41 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000190946F2D30, 16 bytes long.
 Data: <`Ao&#148;            > 60 41 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000190946F3780, 16 bytes long.
 Data: <8Ao&#148;            > 38 41 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000190946F36E0, 16 bytes long.
 Data: < Ao&#148;            > 10 41 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000190946F3500, 16 bytes long.
 Data: <&#232;@o&#148;            > E8 40 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000190946F3190, 16 bytes long.
 Data: <&#192;@o&#148;            > C0 40 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000190946F3BE0, 16 bytes long.
 Data: <@&#192;n&#148;            > 40 C0 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000190946EC040, 40 bytes long.
 Data: <&#224;;o&#148;    &#208;&#202;-&#150;    > E0 3B 6F 94 90 01 00 00 D0 CA 2D 96 90 01 00 00 
{257} normal block at 0x00000190946F2F60, 16 bytes long.
 Data: <&#160;@o&#148;            > A0 40 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000190946F3640, 16 bytes long.
 Data: <x@o&#148;            > 78 40 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000190946ED350, 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 0x00000190946F3050, 16 bytes long.
 Data: <P@o&#148;            > 50 40 6F 94 90 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000190946F4050, 992 bytes long.
 Data: <P0o&#148;    P&#211;n&#148;    > 50 30 6F 94 90 01 00 00 50 D3 6E 94 90 01 00 00 
{89} normal block at 0x00000190946EDFB0, 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 0x00000190946E73D0, 16 bytes long.
 Data: <0&#189;n&#148;            > 30 BD 6E 94 90 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000190946EBD30, 40 bytes long.
 Data: <&#208;sn&#148;    &#176;&#223;n&#148;    > D0 73 6E 94 90 01 00 00 B0 DF 6E 94 90 01 00 00 
{66} normal block at 0x00000190946E72E0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000190946E7C40, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000190946E7290, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000190946E7A10, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000190946E7920, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000190946E7100, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000190946E6E30, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000190946E71A0, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000190946E6FC0, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000190946E7C90, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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