Task 38642855

Name p38_3_A18_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND5280_0
Workunit 31589493
Created 7 May 2026, 4:29:08 UTC
Sent 7 May 2026, 4:29:26 UTC
Report deadline 12 May 2026, 4:29:26 UTC
Received 8 May 2026, 15:44:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 13 hours 59 min 58 sec
CPU time 13 hours 45 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,075.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.59 MB
Peak swap size 9.73 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:42:31 (48248): wrapper (7.9.26016): starting
18:42:31 (48248): 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
18:42:32 (48248): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:42:32 (48248): 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\19\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\19\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
08:42:38 (48248): C:/Windows/system32/cmd.exe exited; CPU time 49558.062500
08:42:38 (48248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1004806711 bytes.
Dumping objects ->
{3835191} normal block at 0x000001BFF73747B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001BFF7374B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001BFF7374AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001BFF7374970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001BFF7374900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001BFF90EA060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001BFF736D130, 8 bytes long.
 Data: <  4&#247;&#191;   > 00 00 34 F7 BF 01 00 00 
{3833953} normal block at 0x000001BFF736D310, 8 bytes long.
 Data: <P&#214;5&#247;&#191;   > 50 D6 35 F7 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001BFF7360A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BFF7361A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001BFF7376230, 16 bytes long.
 Data: <&#200;e7&#247;&#191;           > C8 65 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BFF7375B00, 16 bytes long.
 Data: <&#160;e7&#247;&#191;           > A0 65 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BFF73708B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001BFF7375AB0, 16 bytes long.
 Data: <xe7&#247;&#191;           > 78 65 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BFF7376000, 16 bytes long.
 Data: <Pe7&#247;&#191;           > 50 65 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BFF7375CE0, 16 bytes long.
 Data: <(e7&#247;&#191;           > 28 65 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BFF7375560, 16 bytes long.
 Data: < e7&#247;&#191;           > 00 65 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BFF7374A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001BFF7375BA0, 16 bytes long.
 Data: <8&#237;5&#247;&#191;           > 38 ED 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BFF7371510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001BFF7375F60, 16 bytes long.
 Data: < &#237;5&#247;&#191;           > 10 ED 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BFF73757E0, 16 bytes long.
 Data: <&#232;&#236;5&#247;&#191;           > E8 EC 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BFF7375B50, 16 bytes long.
 Data: <&#192;&#236;5&#247;&#191;           > C0 EC 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BFF7375C90, 16 bytes long.
 Data: < &#236;5&#247;&#191;           > 98 EC 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BFF7375BF0, 16 bytes long.
 Data: <p&#236;5&#247;&#191;           > 70 EC 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BFF73756F0, 16 bytes long.
 Data: <H&#236;5&#247;&#191;           > 48 EC 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BFF7370CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001BFF7375A60, 16 bytes long.
 Data: < &#236;5&#247;&#191;           > 20 EC 35 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BFF735EC20, 320 bytes long.
 Data: <`Z7&#247;&#191;   &#208; 7&#247;&#191;   > 60 5A 37 F7 BF 01 00 00 D0 0C 37 F7 BF 01 00 00 
{272} normal block at 0x000001BFF7375C40, 16 bytes long.
 Data: <&#224;d7&#247;&#191;           > E0 64 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BFF7375880, 16 bytes long.
 Data: <&#184;d7&#247;&#191;           > B8 64 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BFF7371450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001BFF73754C0, 16 bytes long.
 Data: < d7&#247;&#191;           > 90 64 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BFF7370C70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001BFF7375470, 16 bytes long.
 Data: <&#216;c7&#247;&#191;           > D8 63 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BFF73753D0, 16 bytes long.
 Data: <&#176;c7&#247;&#191;           > B0 63 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BFF7375F10, 16 bytes long.
 Data: < c7&#247;&#191;           > 88 63 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BFF7376140, 16 bytes long.
 Data: <`c7&#247;&#191;           > 60 63 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BFF73760A0, 16 bytes long.
 Data: <8c7&#247;&#191;           > 38 63 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BFF73759C0, 16 bytes long.
 Data: < c7&#247;&#191;           > 10 63 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BFF73756A0, 16 bytes long.
 Data: <&#160;K7&#247;&#191;           > A0 4B 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BFF7374BA0, 40 bytes long.
 Data: <&#160;V7&#247;&#191;   `&#160; &#249;&#191;   > A0 56 37 F7 BF 01 00 00 60 A0 0E F9 BF 01 00 00 
{258} normal block at 0x000001BFF7375740, 16 bytes long.
 Data: <&#240;b7&#247;&#191;           > F0 62 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BFF7375A10, 16 bytes long.
 Data: <&#200;b7&#247;&#191;           > C8 62 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BFF7370AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001BFF7375970, 16 bytes long.
 Data: <&#160;b7&#247;&#191;           > A0 62 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BFF73762A0, 992 bytes long.
 Data: <pY7&#247;&#191;   &#240; 7&#247;&#191;   > 70 59 37 F7 BF 01 00 00 F0 0A 37 F7 BF 01 00 00 
{90} normal block at 0x000001BFF7370C10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001BFF736CF50, 16 bytes long.
 Data: <&#208; 7&#247;&#191;           > D0 05 37 F7 BF 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001BFF73705D0, 40 bytes long.
 Data: <P&#207;6&#247;&#191;     7&#247;&#191;   > 50 CF 36 F7 BF 01 00 00 10 0C 37 F7 BF 01 00 00 
{67} normal block at 0x000001BFF736D0E0, 16 bytes long.
 Data: < &#234;&#190;K&#246;           > 80 EA BE 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BFF736CFF0, 16 bytes long.
 Data: <@&#233;&#190;K&#246;           > 40 E9 BE 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BFF736D220, 16 bytes long.
 Data: <&#248;W&#187;K&#246;           > F8 57 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BFF736DE00, 16 bytes long.
 Data: <&#216;W&#187;K&#246;           > D8 57 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BFF736D590, 16 bytes long.
 Data: <P &#187;K&#246;           > 50 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BFF736D040, 16 bytes long.
 Data: <0 &#187;K&#246;           > 30 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BFF736D680, 16 bytes long.
 Data: <&#224; &#187;K&#246;           > E0 02 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BFF736DB80, 16 bytes long.
 Data: <  &#187;K&#246;           > 10 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BFF736D900, 16 bytes long.
 Data: <p &#187;K&#246;           > 70 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BFF736CFA0, 16 bytes long.
 Data: < &#192;&#185;K&#246;           > 18 C0 B9 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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