Task 38614898

Name p38_2_A05_A24_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9776_1
Workunit 31567171
Created 17 Apr 2026, 13:55:55 UTC
Sent 17 Apr 2026, 13:56:05 UTC
Report deadline 22 Apr 2026, 13:56:05 UTC
Received 18 Apr 2026, 0:34:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623758
Run time 4 hours 45 min 43 sec
CPU time 4 hours 45 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,849.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.45 MB
Peak swap size 6.87 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:48:32 (7024): wrapper (7.9.26016): starting
14:48:32 (7024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
14:48:34 (7024): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:48:34 (7024): 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
19:31:15 (7024): C:/Windows/system32/cmd.exe exited; CPU time 17143.750000
19:31:15 (7024): 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: 200139603 bytes.
Dumping objects ->
{3835206} normal block at 0x0000023EB8AC3B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000023EB8AC3AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000023EB8AC3A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835173} normal block at 0x0000023EB8AC38B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x0000023EB8AC3840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835131} normal block at 0x0000023EBA7A3440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835120} normal block at 0x0000023EBA7BD720, 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) : {3835117} normal block at 0x0000023EB8ABD7C0, 8 bytes long.
 Data: <  &#241;&#184;>   > 00 00 F1 B8 3E 02 00 00 
{3834519} normal block at 0x0000023EBA7BCC20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000023EB8ABDAE0, 8 bytes long.
 Data: <&#176;&#212;&#170;&#184;>   > B0 D4 AA B8 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000023EB8AB0C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023EB8AB23B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000023EB8AC4420, 16 bytes long.
 Data: <xU&#172;&#184;>           > 78 55 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023EB8AC4470, 16 bytes long.
 Data: <PU&#172;&#184;>           > 50 55 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023EB8AC0710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000023EB8AC4880, 16 bytes long.
 Data: <(U&#172;&#184;>           > 28 55 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023EB8AC4FB0, 16 bytes long.
 Data: < U&#172;&#184;>           > 00 55 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023EB8AC4650, 16 bytes long.
 Data: <&#216;T&#172;&#184;>           > D8 54 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023EB8AC4C40, 16 bytes long.
 Data: <&#176;T&#172;&#184;>           > B0 54 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023EB8AC3680, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000023EB8AC50F0, 16 bytes long.
 Data: <&#232; &#171;&#184;>           > E8 04 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023EB8AC0D10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000023EB8AC4380, 16 bytes long.
 Data: <&#192; &#171;&#184;>           > C0 04 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023EB8AC4970, 16 bytes long.
 Data: <  &#171;&#184;>           > 98 04 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023EB8AC4D80, 16 bytes long.
 Data: <p &#171;&#184;>           > 70 04 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023EB8AC4C90, 16 bytes long.
 Data: <H &#171;&#184;>           > 48 04 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023EB8AC50A0, 16 bytes long.
 Data: <  &#171;&#184;>           > 20 04 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023EB8AC4AB0, 16 bytes long.
 Data: <&#248; &#171;&#184;>           > F8 03 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023EB8AC01D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000023EB8AC4920, 16 bytes long.
 Data: <&#208; &#171;&#184;>           > D0 03 AB B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023EB8AB03D0, 320 bytes long.
 Data: < I&#172;&#184;>   &#208; &#172;&#184;>   > 20 49 AC B8 3E 02 00 00 D0 01 AC B8 3E 02 00 00 
{266} normal block at 0x0000023EB8AC4B00, 16 bytes long.
 Data: < T&#172;&#184;>           > 90 54 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023EB8AC43D0, 16 bytes long.
 Data: <hT&#172;&#184;>           > 68 54 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023EB8AC05F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000023EB8AC5050, 16 bytes long.
 Data: <@T&#172;&#184;>           > 40 54 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023EB8AC0770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000023EB8AC42E0, 16 bytes long.
 Data: < S&#172;&#184;>           > 88 53 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023EB8AC4E70, 16 bytes long.
 Data: <`S&#172;&#184;>           > 60 53 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023EB8AC4F60, 16 bytes long.
 Data: <8S&#172;&#184;>           > 38 53 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023EB8AC4790, 16 bytes long.
 Data: < S&#172;&#184;>           > 10 53 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023EB8AC4B50, 16 bytes long.
 Data: <&#232;R&#172;&#184;>           > E8 52 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023EB8AC5190, 16 bytes long.
 Data: <&#192;R&#172;&#184;>           > C0 52 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023EB8AC4290, 16 bytes long.
 Data: <&#160;<&#172;&#184;>           > A0 3C AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023EB8AC3CA0, 40 bytes long.
 Data: < B&#172;&#184;>   @4z&#186;>   > 90 42 AC B8 3E 02 00 00 40 34 7A BA 3E 02 00 00 
{252} normal block at 0x0000023EB8AC4BF0, 16 bytes long.
 Data: <&#160;R&#172;&#184;>           > A0 52 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023EB8AC4330, 16 bytes long.
 Data: <xR&#172;&#184;>           > 78 52 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000023EB8AC03B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000023EB8AC5140, 16 bytes long.
 Data: <PR&#172;&#184;>           > 50 52 AC B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000023EB8AC5250, 992 bytes long.
 Data: <@Q&#172;&#184;>   &#176; &#172;&#184;>   > 40 51 AC B8 3E 02 00 00 B0 03 AC B8 3E 02 00 00 
{84} normal block at 0x0000023EB8AC0E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000023EB8ABD8B0, 16 bytes long.
 Data: <&#224;&#217;&#170;&#184;>           > E0 D9 AA B8 3E 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000023EB8AAD9E0, 40 bytes long.
 Data: <&#176;&#216;&#171;&#184;>   0 &#172;&#184;>   > B0 D8 AB B8 3E 02 00 00 30 0E AC B8 3E 02 00 00 
{61} normal block at 0x0000023EB8ABD090, 16 bytes long.
 Data: < &#234;&#245;&#233;&#247;           > 80 EA F5 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023EB8ABD310, 16 bytes long.
 Data: <@&#233;&#245;&#233;&#247;           > 40 E9 F5 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023EB8ABD4A0, 16 bytes long.
 Data: <&#248;W&#242;&#233;&#247;           > F8 57 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023EB8ABD5E0, 16 bytes long.
 Data: <&#216;W&#242;&#233;&#247;           > D8 57 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023EB8ABD900, 16 bytes long.
 Data: <P &#242;&#233;&#247;           > 50 04 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023EB8ABD270, 16 bytes long.
 Data: <0 &#242;&#233;&#247;           > 30 04 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023EB8ABD180, 16 bytes long.
 Data: <&#224; &#242;&#233;&#247;           > E0 02 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000023EB8ABCF00, 16 bytes long.
 Data: <  &#242;&#233;&#247;           > 10 04 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000023EB8ABD130, 16 bytes long.
 Data: <p &#242;&#233;&#247;           > 70 04 F2 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000023EB8ABD810, 16 bytes long.
 Data: < &#192;&#240;&#233;&#247;           > 18 C0 F0 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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