Task 38620943

Name p38_2_A04_A03_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND7818_0
Workunit 31572035
Created 19 Apr 2026, 13:57:17 UTC
Sent 19 Apr 2026, 13:57:22 UTC
Report deadline 24 Apr 2026, 13:57:22 UTC
Received 20 Apr 2026, 10:55:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 6 hours 37 min 2 sec
CPU time 6 hours 37 min 2 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 673.90 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>
18:21:10 (52276): wrapper (7.9.26016): starting
18:21:10 (52276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
18:21:11 (52276): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:21:11 (52276): 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
00:51:32 (52276): C:/Windows/system32/cmd.exe exited; CPU time 23822.500000
00:51:32 (52276): 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: 452098777 bytes.
Dumping objects ->
{3835452} normal block at 0x000001BAE2825340, 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 0x000001BAE2825110, 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 0x000001BAE28252D0, 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 0x000001BAE28251F0, 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 0x000001BAE28250A0, 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 0x000001BAE4354CB0, 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 0x000001BAE436EB60, 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 0x000001BAE281D970, 8 bytes long.
 Data: <  G&#228;&#186;   > 00 00 47 E4 BA 01 00 00 
{3834643} normal block at 0x000001BAE436EE20, 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 0x000001BAE281DFB0, 8 bytes long.
 Data: <0Q;&#228;&#186;   > 30 51 3B E4 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BAE2810BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BAE2812950, 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 0x000001BAE2826250, 16 bytes long.
 Data: < o&#130;&#226;&#186;           > 98 6F 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BAE2826840, 16 bytes long.
 Data: <po&#130;&#226;&#186;           > 70 6F 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BAE281FDC0, 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 0x000001BAE28267A0, 16 bytes long.
 Data: <Ho&#130;&#226;&#186;           > 48 6F 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BAE2826700, 16 bytes long.
 Data: < o&#130;&#226;&#186;           > 20 6F 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BAE28264D0, 16 bytes long.
 Data: <&#248;n&#130;&#226;&#186;           > F8 6E 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BAE2826C00, 16 bytes long.
 Data: <&#208;n&#130;&#226;&#186;           > D0 6E 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BAE28255E0, 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 0x000001BAE2826480, 16 bytes long.
 Data: < &#244; &#226;&#186;           > 88 F4 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BAE2820000, 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 0x000001BAE2825F30, 16 bytes long.
 Data: <`&#244; &#226;&#186;           > 60 F4 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BAE28263E0, 16 bytes long.
 Data: <8&#244; &#226;&#186;           > 38 F4 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BAE28261B0, 16 bytes long.
 Data: < &#244; &#226;&#186;           > 10 F4 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BAE28262F0, 16 bytes long.
 Data: <&#232;&#243; &#226;&#186;           > E8 F3 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BAE2826750, 16 bytes long.
 Data: <&#192;&#243; &#226;&#186;           > C0 F3 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BAE2825DA0, 16 bytes long.
 Data: < &#243; &#226;&#186;           > 98 F3 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BAE2820480, 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 0x000001BAE2825D00, 16 bytes long.
 Data: <p&#243; &#226;&#186;           > 70 F3 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BAE280F370, 320 bytes long.
 Data: < ]&#130;&#226;&#186;     &#130;&#226;&#186;   > 00 5D 82 E2 BA 01 00 00 80 04 82 E2 BA 01 00 00 
{271} normal block at 0x000001BAE28266B0, 16 bytes long.
 Data: <&#176;n&#130;&#226;&#186;           > B0 6E 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BAE2826610, 16 bytes long.
 Data: < n&#130;&#226;&#186;           > 88 6E 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BAE2820420, 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 0x000001BAE2826070, 16 bytes long.
 Data: <`n&#130;&#226;&#186;           > 60 6E 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BAE281F7C0, 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 0x000001BAE2826200, 16 bytes long.
 Data: <&#168;m&#130;&#226;&#186;           > A8 6D 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BAE2826340, 16 bytes long.
 Data: < m&#130;&#226;&#186;           > 80 6D 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BAE2826980, 16 bytes long.
 Data: <Xm&#130;&#226;&#186;           > 58 6D 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BAE2826BB0, 16 bytes long.
 Data: <0m&#130;&#226;&#186;           > 30 6D 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BAE2826B60, 16 bytes long.
 Data: < m&#130;&#226;&#186;           > 08 6D 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BAE2826B10, 16 bytes long.
 Data: <&#224;l&#130;&#226;&#186;           > E0 6C 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BAE28265C0, 16 bytes long.
 Data: < T&#130;&#226;&#186;           > 20 54 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BAE2825420, 40 bytes long.
 Data: <&#192;e&#130;&#226;&#186;   &#176;L5&#228;&#186;   > C0 65 82 E2 BA 01 00 00 B0 4C 35 E4 BA 01 00 00 
{257} normal block at 0x000001BAE2826390, 16 bytes long.
 Data: <&#192;l&#130;&#226;&#186;           > C0 6C 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BAE2826430, 16 bytes long.
 Data: < l&#130;&#226;&#186;           > 98 6C 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BAE281F940, 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 0x000001BAE2826570, 16 bytes long.
 Data: <pl&#130;&#226;&#186;           > 70 6C 82 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BAE2826C70, 992 bytes long.
 Data: <pe&#130;&#226;&#186;   @&#249; &#226;&#186;   > 70 65 82 E2 BA 01 00 00 40 F9 81 E2 BA 01 00 00 
{89} normal block at 0x000001BAE2820540, 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 0x000001BAE281DA10, 16 bytes long.
 Data: < &#225; &#226;&#186;           > 20 E1 80 E2 BA 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BAE280E120, 40 bytes long.
 Data: < &#218; &#226;&#186;   @ &#130;&#226;&#186;   > 10 DA 81 E2 BA 01 00 00 40 05 82 E2 BA 01 00 00 
{66} normal block at 0x000001BAE281D920, 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 0x000001BAE281D7E0, 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 0x000001BAE281E0F0, 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 0x000001BAE281DBA0, 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 0x000001BAE281E140, 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 0x000001BAE281DC40, 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 0x000001BAE281DDD0, 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 0x000001BAE281D560, 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 0x000001BAE281D6A0, 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 0x000001BAE281E3C0, 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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