Task 38614264

Name p38_A16_A08_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND7009_0
Workunit 31566640
Created 17 Apr 2026, 12:03:30 UTC
Sent 17 Apr 2026, 12:03:34 UTC
Report deadline 22 Apr 2026, 12:03:34 UTC
Received 17 Apr 2026, 15:54:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 48 min 16 sec
CPU time 3 hours 42 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.87 MB
Peak swap size 13.04 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:05:12 (12800): wrapper (7.9.26016): starting
08:05:12 (12800): 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
08:05:13 (12800): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:05:13 (12800): 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\32\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\32\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
11:52:37 (12800): C:/Windows/system32/cmd.exe exited; CPU time 13359.359375
11:52:37 (12800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 237722349 bytes.
Dumping objects ->
{3835266} normal block at 0x00000289D00B4C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000289D00B4C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000289D00B4A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x00000289D00B4F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000289D00B49E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x00000289D1E97640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000289D0119D60, 140 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) : {3835177} normal block at 0x00000289D00ADB90, 8 bytes long.
 Data: <  X&#208;&#137;   > 00 00 58 D0 89 02 00 00 
{3834559} normal block at 0x00000289D0119AF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000289D00AD140, 8 bytes long.
 Data: < &#215;	&#208;&#137;   > 90 D7 09 D0 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000289D00A0410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000289D00A1B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000289D00B5C50, 16 bytes long.
 Data: < g &#208;&#137;           > 18 67 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000289D00B57A0, 16 bytes long.
 Data: <&#240;f &#208;&#137;           > F0 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000289D00B0950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000289D00B59D0, 16 bytes long.
 Data: <&#200;f &#208;&#137;           > C8 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000289D00B61F0, 16 bytes long.
 Data: <&#160;f &#208;&#137;           > A0 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000289D00B6010, 16 bytes long.
 Data: <xf &#208;&#137;           > 78 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000289D00B5AC0, 16 bytes long.
 Data: <Pf &#208;&#137;           > 50 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000289D00B4D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000289D00B5F70, 16 bytes long.
 Data: <&#216;&#249;	&#208;&#137;           > D8 F9 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000289D00B0CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000289D00B5480, 16 bytes long.
 Data: <&#176;&#249;	&#208;&#137;           > B0 F9 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000289D00B58E0, 16 bytes long.
 Data: < &#249;	&#208;&#137;           > 88 F9 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000289D00B5980, 16 bytes long.
 Data: <`&#249;	&#208;&#137;           > 60 F9 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000289D00B5750, 16 bytes long.
 Data: <8&#249;	&#208;&#137;           > 38 F9 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000289D00B61A0, 16 bytes long.
 Data: < &#249;	&#208;&#137;           > 10 F9 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000289D00B5840, 16 bytes long.
 Data: <&#232;&#248;	&#208;&#137;           > E8 F8 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000289D00B0EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000289D00B5E80, 16 bytes long.
 Data: <&#192;&#248;	&#208;&#137;           > C0 F8 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000289D009F8C0, 320 bytes long.
 Data: < ^ &#208;&#137;   &#240;  &#208;&#137;   > 80 5E 0B D0 89 02 00 00 F0 0E 0B D0 89 02 00 00 
{272} normal block at 0x00000289D00B5890, 16 bytes long.
 Data: <0f &#208;&#137;           > 30 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000289D00B5B60, 16 bytes long.
 Data: < f &#208;&#137;           > 08 66 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000289D00B0830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000289D00B5700, 16 bytes long.
 Data: <&#224;e &#208;&#137;           > E0 65 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000289D00B0E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000289D00B5A70, 16 bytes long.
 Data: <(e &#208;&#137;           > 28 65 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000289D00B6240, 16 bytes long.
 Data: < e &#208;&#137;           > 00 65 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000289D00B56B0, 16 bytes long.
 Data: <&#216;d &#208;&#137;           > D8 64 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000289D00B5C00, 16 bytes long.
 Data: <&#176;d &#208;&#137;           > B0 64 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000289D00B5DE0, 16 bytes long.
 Data: < d &#208;&#137;           > 88 64 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000289D00B6150, 16 bytes long.
 Data: <`d &#208;&#137;           > 60 64 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000289D00B5E30, 16 bytes long.
 Data: <0K &#208;&#137;           > 30 4B 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000289D00B4B30, 40 bytes long.
 Data: <0^ &#208;&#137;   @v&#233;&#209;&#137;   > 30 5E 0B D0 89 02 00 00 40 76 E9 D1 89 02 00 00 
{258} normal block at 0x00000289D00B5660, 16 bytes long.
 Data: <@d &#208;&#137;           > 40 64 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000289D00B6100, 16 bytes long.
 Data: < d &#208;&#137;           > 18 64 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000289D00B0F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000289D00B60B0, 16 bytes long.
 Data: <&#240;c &#208;&#137;           > F0 63 0B D0 89 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000289D00B63F0, 992 bytes long.
 Data: <&#176;` &#208;&#137;   P  &#208;&#137;   > B0 60 0B D0 89 02 00 00 50 0F 0B D0 89 02 00 00 
{90} normal block at 0x00000289D00B0DD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000289D00AD3C0, 16 bytes long.
 Data: <&#160;&#224;	&#208;&#137;           > A0 E0 09 D0 89 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000289D009E0A0, 40 bytes long.
 Data: <&#192;&#211; &#208;&#137;   &#208;  &#208;&#137;   > C0 D3 0A D0 89 02 00 00 D0 0D 0B D0 89 02 00 00 
{67} normal block at 0x00000289D00AD050, 16 bytes long.
 Data: < &#234;&#179;&#243;&#247;           > 80 EA B3 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000289D00AD370, 16 bytes long.
 Data: <@&#233;&#179;&#243;&#247;           > 40 E9 B3 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000289D00AD910, 16 bytes long.
 Data: <&#248;W&#176;&#243;&#247;           > F8 57 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000289D00ACF60, 16 bytes long.
 Data: <&#216;W&#176;&#243;&#247;           > D8 57 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000289D00ADC80, 16 bytes long.
 Data: <P &#176;&#243;&#247;           > 50 04 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000289D00AD8C0, 16 bytes long.
 Data: <0 &#176;&#243;&#247;           > 30 04 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000289D00ADA50, 16 bytes long.
 Data: <&#224; &#176;&#243;&#247;           > E0 02 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000289D00AD0F0, 16 bytes long.
 Data: <  &#176;&#243;&#247;           > 10 04 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000289D00AD4B0, 16 bytes long.
 Data: <p &#176;&#243;&#247;           > 70 04 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000289D00AD870, 16 bytes long.
 Data: < &#192;&#174;&#243;&#247;           > 18 C0 AE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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