Task 38621851

Name p38_2_A25_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2997_0
Workunit 31572693
Created 20 Apr 2026, 11:48:53 UTC
Sent 20 Apr 2026, 11:48:56 UTC
Report deadline 25 Apr 2026, 11:48:56 UTC
Received 21 Apr 2026, 0:30:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 12 hours 36 min 21 sec
CPU time 12 hours 3 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.82 MB
Peak swap size 12.77 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:50:23 (66616): wrapper (7.9.26016): starting
20:50:23 (66616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
20:50:24 (66616): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:50:24 (66616): 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
09:25:59 (66616): C:/Windows/system32/cmd.exe exited; CPU time 43434.859375
09:25:59 (66616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 676342721 bytes.
Dumping objects ->
{3835580} normal block at 0x000001CF34C8BEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001CF34C8B6D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001CF34C65750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000001CF34C65590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001CF34C65360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000001CF36E45300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001CF36E5E9F0, 104 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) : {3835491} normal block at 0x000001CF34C5E800, 8 bytes long.
 Data: <  &#195;4&#207;   > 00 00 C3 34 CF 01 00 00 
{3834777} normal block at 0x000001CF36E5E890, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000001CF34C5E300, 8 bytes long.
 Data: <&#192;: 6&#207;   > C0 3A EA 36 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001CF34C51D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001CF34C52C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001CF34C66C40, 16 bytes long.
 Data: < t&#198;4&#207;           > 08 74 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CF34C66240, 16 bytes long.
 Data: < s&#198;4&#207;           > E0 73 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CF34C60490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001CF34C660B0, 16 bytes long.
 Data: <&#184;s&#198;4&#207;           > B8 73 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CF34C66920, 16 bytes long.
 Data: < s&#198;4&#207;           > 90 73 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CF34C668D0, 16 bytes long.
 Data: <hs&#198;4&#207;           > 68 73 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CF34C669C0, 16 bytes long.
 Data: <@s&#198;4&#207;           > 40 73 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF34C65670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001CF34C66880, 16 bytes long.
 Data: <  &#196;4&#207;           > 08 EF C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CF34C606D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001CF34C66C90, 16 bytes long.
 Data: <  &#196;4&#207;           > E0 EE C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF34C66790, 16 bytes long.
 Data: <&#184; &#196;4&#207;           > B8 EE C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF34C666A0, 16 bytes long.
 Data: <  &#196;4&#207;           > 90 EE C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF34C66420, 16 bytes long.
 Data: <h &#196;4&#207;           > 68 EE C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF34C661F0, 16 bytes long.
 Data: <@ &#196;4&#207;           > 40 EE C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF34C663D0, 16 bytes long.
 Data: <  &#196;4&#207;           > 18 EE C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF34C5FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001CF34C66010, 16 bytes long.
 Data: <  &#196;4&#207;           > F0 ED C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF34C4EDF0, 320 bytes long.
 Data: < `&#198;4&#207;     &#197;4&#207;   > 10 60 C6 34 CF 01 00 00 10 FD C5 34 CF 01 00 00 
{283} normal block at 0x000001CF34C66600, 16 bytes long.
 Data: < s&#198;4&#207;           > 20 73 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF34C66E70, 16 bytes long.
 Data: < r&#198;4&#207;           > F8 72 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF34C603D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001CF34C66740, 16 bytes long.
 Data: <&#208;r&#198;4&#207;           > D0 72 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF34C5FCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001CF34C66650, 16 bytes long.
 Data: < r&#198;4&#207;           > 18 72 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF34C66AB0, 16 bytes long.
 Data: < q&#198;4&#207;           > F0 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF34C66100, 16 bytes long.
 Data: <&#200;q&#198;4&#207;           > C8 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF34C66830, 16 bytes long.
 Data: < q&#198;4&#207;           > A0 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF34C66D30, 16 bytes long.
 Data: <xq&#198;4&#207;           > 78 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF34C664C0, 16 bytes long.
 Data: <Pq&#198;4&#207;           > 50 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF34C66B50, 16 bytes long.
 Data: < U&#198;4&#207;           > 20 55 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF34C65520, 40 bytes long.
 Data: <Pk&#198;4&#207;    S 6&#207;   > 50 6B C6 34 CF 01 00 00 00 53 E4 36 CF 01 00 00 
{269} normal block at 0x000001CF34C66DD0, 16 bytes long.
 Data: <0q&#198;4&#207;           > 30 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF34C66470, 16 bytes long.
 Data: < q&#198;4&#207;           > 08 71 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF34C605B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001CF34C66BA0, 16 bytes long.
 Data: < p&#198;4&#207;           > E0 70 C6 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF34C670E0, 992 bytes long.
 Data: < k&#198;4&#207;   &#176; &#198;4&#207;   > A0 6B C6 34 CF 01 00 00 B0 05 C6 34 CF 01 00 00 
{101} normal block at 0x000001CF34C5FC50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001CF34C5E2B0, 16 bytes long.
 Data: < &#205;&#196;4&#207;           > 00 CD C4 34 CF 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001CF34C4CD00, 40 bytes long.
 Data: <&#176; &#197;4&#207;   P &#197;4&#207;   > B0 E2 C5 34 CF 01 00 00 50 FC C5 34 CF 01 00 00 
{76} normal block at 0x000001CF34C5DC70, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CF34C5DE00, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CF34C5DB30, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CF34C5DA90, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CF34C5E080, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CF34C5D9A0, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CF34C5E260, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF34C5E170, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF34C5D950, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF34C5E030, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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