Task 38621699

Name p38_2_A32_A23_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND0253_0
Workunit 31572561
Created 20 Apr 2026, 10:55:38 UTC
Sent 20 Apr 2026, 10:55:41 UTC
Report deadline 25 Apr 2026, 10:55:41 UTC
Received 20 Apr 2026, 17:54:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 6 hours 58 min 51 sec
CPU time 7 hours 2 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.05 MB
Peak swap size 6.76 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:57:16 (23484): wrapper (7.9.26016): starting
03:57:16 (23484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
03:57:17 (23484): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:17 (23484): 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
10:53:23 (23484): C:/Windows/system32/cmd.exe exited; CPU time 25369.796875
10:53:23 (23484): 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: 483588323 bytes.
Dumping objects ->
{3835452} normal block at 0x000002441DF94D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002441DF95150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000002441DF951C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000002441DF950E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000002441DF953F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000002441FC99630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000002441FCAF470, 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) : {3835363} normal block at 0x000002441DF8DE50, 8 bytes long.
 Data: <  W D   > 00 00 57 1E 44 02 00 00 
{3834643} normal block at 0x000002441FCAF310, 102 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 0x000002441DF8D2C0, 8 bytes long.
 Data: <`K&#210; D   > 60 4B D2 1F 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002441DF81870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002441DF823C0, 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 0x000002441DF95FE0, 16 bytes long.
 Data: <&#232;k&#249; D           > E8 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002441DF95E50, 16 bytes long.
 Data: <&#192;k&#249; D           > C0 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002441DF91310, 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 0x000002441DF95E00, 16 bytes long.
 Data: < k&#249; D           > 98 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002441DF96850, 16 bytes long.
 Data: <pk&#249; D           > 70 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002441DF95DB0, 16 bytes long.
 Data: <Hk&#249; D           > 48 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002441DF96350, 16 bytes long.
 Data: < k&#249; D           > 20 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002441DF94EB0, 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 0x000002441DF96760, 16 bytes long.
 Data: <x	&#248; D           > 78 09 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002441DF91AF0, 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 0x000002441DF96490, 16 bytes long.
 Data: <P	&#248; D           > 50 09 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002441DF96440, 16 bytes long.
 Data: <(	&#248; D           > 28 09 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002441DF95A90, 16 bytes long.
 Data: < 	&#248; D           > 00 09 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002441DF96170, 16 bytes long.
 Data: <&#216; &#248; D           > D8 08 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002441DF959A0, 16 bytes long.
 Data: <&#176; &#248; D           > B0 08 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002441DF96530, 16 bytes long.
 Data: <  &#248; D           > 88 08 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002441DF90FB0, 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 0x000002441DF95A40, 16 bytes long.
 Data: <` &#248; D           > 60 08 F8 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002441DF80860, 320 bytes long.
 Data: <@Z&#249; D   &#176; &#249; D   > 40 5A F9 1D 44 02 00 00 B0 0F F9 1D 44 02 00 00 
{271} normal block at 0x000002441DF95D60, 16 bytes long.
 Data: < k&#249; D           > 00 6B F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002441DF966C0, 16 bytes long.
 Data: <&#216;j&#249; D           > D8 6A F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002441DF91B50, 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 0x000002441DF95950, 16 bytes long.
 Data: <&#176;j&#249; D           > B0 6A F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002441DF91850, 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 0x000002441DF96210, 16 bytes long.
 Data: <&#248;i&#249; D           > F8 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002441DF95D10, 16 bytes long.
 Data: <&#208;i&#249; D           > D0 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002441DF963F0, 16 bytes long.
 Data: <&#168;i&#249; D           > A8 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002441DF95B80, 16 bytes long.
 Data: < i&#249; D           > 80 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002441DF95B30, 16 bytes long.
 Data: <Xi&#249; D           > 58 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002441DF95F90, 16 bytes long.
 Data: <0i&#249; D           > 30 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002441DF96300, 16 bytes long.
 Data: <0R&#249; D           > 30 52 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002441DF95230, 40 bytes long.
 Data: < c&#249; D   0&#150;&#201; D   > 00 63 F9 1D 44 02 00 00 30 96 C9 1F 44 02 00 00 
{257} normal block at 0x000002441DF961C0, 16 bytes long.
 Data: < i&#249; D           > 10 69 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002441DF96670, 16 bytes long.
 Data: <&#232;h&#249; D           > E8 68 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002441DF90EF0, 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 0x000002441DF95900, 16 bytes long.
 Data: <&#192;h&#249; D           > C0 68 F9 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002441DF968C0, 992 bytes long.
 Data: < Y&#249; D   &#240; &#249; D   > 00 59 F9 1D 44 02 00 00 F0 0E F9 1D 44 02 00 00 
{89} normal block at 0x000002441DF910D0, 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 0x000002441DF8D950, 16 bytes long.
 Data: <&#176;&#240;&#247; D           > B0 F0 F7 1D 44 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002441DF7F0B0, 40 bytes long.
 Data: <P&#217;&#248; D   &#208; &#249; D   > 50 D9 F8 1D 44 02 00 00 D0 10 F9 1D 44 02 00 00 
{66} normal block at 0x000002441DF8D0E0, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002441DF8D270, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002441DF8D040, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002441DF8D720, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002441DF8DB30, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002441DF8D450, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002441DF8D4F0, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002441DF8D8B0, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002441DF8D810, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002441DF8D6D0, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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