Task 38612962

Name p38_A16_A08_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND4902_0
Workunit 31565516
Created 16 Apr 2026, 14:08:41 UTC
Sent 16 Apr 2026, 14:08:44 UTC
Report deadline 21 Apr 2026, 14:08:44 UTC
Received 17 Apr 2026, 1:55:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 6 hours 57 min 12 sec
CPU time 6 hours 15 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.17 MB
Peak swap size 12.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:47:22 (784): wrapper (7.9.26016): starting
13:47:22 (784): 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
13:47:23 (784): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:47:23 (784): 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
20:43:55 (784): C:/Windows/system32/cmd.exe exited; CPU time 22552.078125
20:43:55 (784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 301820473 bytes.
Dumping objects ->
{3835564} normal block at 0x0000018DA9141CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000018DA9141AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000018DA9141A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000018DA9141BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000018DA91417E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000018DA9235240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000018DA92C4C10, 235 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) : {3835475} normal block at 0x0000018DA74BCED0, 8 bytes long.
 Data: <  &#137;&#167;    > 00 00 89 A7 8D 01 00 00 
{3834699} normal block at 0x0000018DA92C4EC0, 235 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 0x0000018DA74BD060, 8 bytes long.
 Data: < G,&#169;    > 90 47 2C A9 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000018DA74B0AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018DA74B1660, 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 0x0000018DA74C4590, 16 bytes long.
 Data: <&#216;[L&#167;            > D8 5B 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018DA74C4A90, 16 bytes long.
 Data: <&#176;[L&#167;            > B0 5B 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018DA74C01B0, 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 0x0000018DA74C44F0, 16 bytes long.
 Data: < [L&#167;            > 88 5B 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018DA74C4950, 16 bytes long.
 Data: <`[L&#167;            > 60 5B 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018DA74C53F0, 16 bytes long.
 Data: <8[L&#167;            > 38 5B 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018DA74C4540, 16 bytes long.
 Data: < [L&#167;            > 10 5B 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018DA74AEB20, 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 0x0000018DA74C46D0, 16 bytes long.
 Data: <  L&#167;            > 98 00 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018DA74C0390, 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 0x0000018DA74C5120, 16 bytes long.
 Data: <p L&#167;            > 70 00 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018DA74C52B0, 16 bytes long.
 Data: <H L&#167;            > 48 00 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018DA74C50D0, 16 bytes long.
 Data: <  L&#167;            > 20 00 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018DA74C4B80, 16 bytes long.
 Data: <&#248;&#255;K&#167;            > F8 FF 4B A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018DA74C5210, 16 bytes long.
 Data: <&#208;&#255;K&#167;            > D0 FF 4B A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018DA74C4C20, 16 bytes long.
 Data: <&#168;&#255;K&#167;            > A8 FF 4B A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018DA74C0990, 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 0x0000018DA74C5080, 16 bytes long.
 Data: < &#255;K&#167;            > 80 FF 4B A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018DA74BFF80, 320 bytes long.
 Data: < PL&#167;     	L&#167;    > 80 50 4C A7 8D 01 00 00 90 09 4C A7 8D 01 00 00 
{271} normal block at 0x0000018DA74C53A0, 16 bytes long.
 Data: <&#240;ZL&#167;            > F0 5A 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018DA74C4EA0, 16 bytes long.
 Data: <&#200;ZL&#167;            > C8 5A 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018DA74C0C90, 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 0x0000018DA74C5170, 16 bytes long.
 Data: <&#160;ZL&#167;            > A0 5A 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018DA74C0870, 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 0x0000018DA74C4FE0, 16 bytes long.
 Data: <&#232;YL&#167;            > E8 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018DA74C5260, 16 bytes long.
 Data: <&#192;YL&#167;            > C0 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018DA74C4860, 16 bytes long.
 Data: < YL&#167;            > 98 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018DA74C4E50, 16 bytes long.
 Data: <pYL&#167;            > 70 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018DA74C5030, 16 bytes long.
 Data: <HYL&#167;            > 48 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018DA74C4E00, 16 bytes long.
 Data: < YL&#167;            > 20 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018DA74C4720, 16 bytes long.
 Data: < &#235;J&#167;            > 90 EB 4A A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018DA74AEB90, 40 bytes long.
 Data: < GL&#167;    @R#&#169;    > 20 47 4C A7 8D 01 00 00 40 52 23 A9 8D 01 00 00 
{257} normal block at 0x0000018DA74C4F90, 16 bytes long.
 Data: < YL&#167;            > 00 59 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018DA74C4F40, 16 bytes long.
 Data: <&#216;XL&#167;            > D8 58 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018DA74C0810, 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 0x0000018DA74C51C0, 16 bytes long.
 Data: <&#176;XL&#167;            > B0 58 4C A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018DA74C58B0, 992 bytes long.
 Data: <&#192;QL&#167;      L&#167;    > C0 51 4C A7 8D 01 00 00 10 08 4C A7 8D 01 00 00 
{89} normal block at 0x0000018DA74C06F0, 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 0x0000018DA74BD6F0, 16 bytes long.
 Data: <P&#195;J&#167;            > 50 C3 4A A7 8D 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000018DA74AC350, 40 bytes long.
 Data: <&#240;&#214;K&#167;    &#240; L&#167;    > F0 D6 4B A7 8D 01 00 00 F0 06 4C A7 8D 01 00 00 
{66} normal block at 0x0000018DA74BDBA0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018DA74BCCA0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018DA74BD6A0, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018DA74BD5B0, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018DA74BD650, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018DA74BCE30, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018DA74BD560, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018DA74BD510, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018DA74BCD90, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018DA74BCDE0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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