Task 38644260

Name shp2_A20_A03_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND3990_1
Workunit 31589975
Created 8 May 2026, 9:46:59 UTC
Sent 8 May 2026, 9:47:01 UTC
Report deadline 13 May 2026, 9:47:01 UTC
Received 8 May 2026, 16:35:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 5 hours 53 min 33 sec
CPU time 5 hours 53 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.53 MB
Peak swap size 13.49 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:20:43 (640): wrapper (7.9.26016): starting
05:20:43 (640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
05:20:45 (640): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:20:45 (640): 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 'M:\BOINC\slots\7\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 'M:\BOINC\slots\7\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
11:27:21 (640): C:/Windows/system32/cmd.exe exited; CPU time 21213.015625
11:27:21 (640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 411952593 bytes.
Dumping objects ->
{3835618} normal block at 0x0000018E5A7970B0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835607} normal block at 0x0000018E5C5B7DE0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835596} normal block at 0x0000018E5C5B73C0, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835585} normal block at 0x0000018E5C5B7960, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835574} normal block at 0x0000018E5C5B8320, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835543} normal block at 0x0000018E5A796DA0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835532} normal block at 0x0000018E5A7FBE40, 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) : {3835529} normal block at 0x0000018E5A78F330, 8 bytes long.
 Data: <  &#202;Z&#142;   > 00 00 CA 5A 8E 01 00 00 
{3834729} normal block at 0x0000018E5A7FBBD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000018E5A78FB00, 8 bytes long.
 Data: < T\\&#142;   > 90 54 5C 5C 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018E5A783220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018E5A784470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000018E5A797480, 16 bytes long.
 Data: < &#133;yZ&#142;           > 88 85 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018E5A797E30, 16 bytes long.
 Data: <`&#133;yZ&#142;           > 60 85 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018E5A7919F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000018E5A797930, 16 bytes long.
 Data: <8&#133;yZ&#142;           > 38 85 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018E5A797570, 16 bytes long.
 Data: < &#133;yZ&#142;           > 10 85 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018E5A797A70, 16 bytes long.
 Data: <&#232;&#132;yZ&#142;           > E8 84 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018E5A797340, 16 bytes long.
 Data: <&#192;&#132;yZ&#142;           > C0 84 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E5A797190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000018E5A7980B0, 16 bytes long.
 Data: <&#200; xZ&#142;           > C8 10 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E5A791690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000018E5A7978E0, 16 bytes long.
 Data: <&#160; xZ&#142;           > A0 10 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018E5A797B10, 16 bytes long.
 Data: <x xZ&#142;           > 78 10 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018E5A797660, 16 bytes long.
 Data: <P xZ&#142;           > 50 10 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E5A7974D0, 16 bytes long.
 Data: <( xZ&#142;           > 28 10 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E5A7977F0, 16 bytes long.
 Data: <  xZ&#142;           > 00 10 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E5A797E80, 16 bytes long.
 Data: <&#216; xZ&#142;           > D8 0F 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E5A7915D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000018E5A797D40, 16 bytes long.
 Data: <&#176; xZ&#142;           > B0 0F 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E5A780FB0, 320 bytes long.
 Data: <@}yZ&#142;   &#208; yZ&#142;   > 40 7D 79 5A 8E 01 00 00 D0 15 79 5A 8E 01 00 00 
{278} normal block at 0x0000018E5A797890, 16 bytes long.
 Data: <&#160;&#132;yZ&#142;           > A0 84 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E5A7979D0, 16 bytes long.
 Data: <x&#132;yZ&#142;           > 78 84 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018E5A7912D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000018E5A7981F0, 16 bytes long.
 Data: <P&#132;yZ&#142;           > 50 84 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018E5A791870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000018E5A7977A0, 16 bytes long.
 Data: < &#131;yZ&#142;           > 98 83 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018E5A7972F0, 16 bytes long.
 Data: <p&#131;yZ&#142;           > 70 83 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018E5A797D90, 16 bytes long.
 Data: <H&#131;yZ&#142;           > 48 83 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E5A798010, 16 bytes long.
 Data: < &#131;yZ&#142;           > 20 83 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E5A797980, 16 bytes long.
 Data: <&#248;&#130;yZ&#142;           > F8 82 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E5A7981A0, 16 bytes long.
 Data: <&#208;&#130;yZ&#142;           > D0 82 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E5A797F70, 16 bytes long.
 Data: <PlyZ&#142;           > 50 6C 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018E5A796C50, 40 bytes long.
 Data: <p yZ&#142;   &#160;myZ&#142;   > 70 7F 79 5A 8E 01 00 00 A0 6D 79 5A 8E 01 00 00 
{264} normal block at 0x0000018E5A797750, 16 bytes long.
 Data: <&#176;&#130;yZ&#142;           > B0 82 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018E5A797CF0, 16 bytes long.
 Data: < &#130;yZ&#142;           > 88 82 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018E5A791510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000018E5A797700, 16 bytes long.
 Data: <`&#130;yZ&#142;           > 60 82 79 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E5A798260, 992 bytes long.
 Data: < wyZ&#142;     yZ&#142;   > 00 77 79 5A 8E 01 00 00 10 15 79 5A 8E 01 00 00 
{96} normal block at 0x0000018E5A791630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000018E5A78F3D0, 16 bytes long.
 Data: <` xZ&#142;           > 60 03 78 5A 8E 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000018E5A780360, 40 bytes long.
 Data: <&#208;&#243;xZ&#142;   0 yZ&#142;   > D0 F3 78 5A 8E 01 00 00 30 16 79 5A 8E 01 00 00 
{73} normal block at 0x0000018E5A78FD30, 16 bytes long.
 Data: < &#234;2`&#246;           > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018E5A78F2E0, 16 bytes long.
 Data: <@&#233;2`&#246;           > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018E5A78F1F0, 16 bytes long.
 Data: <&#248;W/`&#246;           > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018E5A78F1A0, 16 bytes long.
 Data: <&#216;W/`&#246;           > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018E5A78EF20, 16 bytes long.
 Data: <P /`&#246;           > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018E5A78F880, 16 bytes long.
 Data: <0 /`&#246;           > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018E5A78F150, 16 bytes long.
 Data: <&#224; /`&#246;           > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E5A78F7E0, 16 bytes long.
 Data: <  /`&#246;           > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E5A78F510, 16 bytes long.
 Data: <p /`&#246;           > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E5A78F920, 16 bytes long.
 Data: < &#192;-`&#246;           > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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