Task 38623491

Name p38_2_A24_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND3537_0
Workunit 31574093
Created 21 Apr 2026, 14:15:04 UTC
Sent 21 Apr 2026, 14:15:07 UTC
Report deadline 26 Apr 2026, 14:15:07 UTC
Received 21 Apr 2026, 22:46:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 25 min 38 sec
CPU time 3 hours 12 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.69 MB
Peak swap size 8.35 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:20:36 (41212): wrapper (7.9.26016): starting
21:20:36 (41212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
21:20:37 (41212): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:37 (41212): 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 'G:\PROGRAM1\BOINC\DATA\slots\1\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 'G:\PROGRAM1\BOINC\DATA\slots\1\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
00:45:43 (41212): C:/Windows/system32/cmd.exe exited; CPU time 11524.046875
00:45:43 (41212): 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: 242369699 bytes.
Dumping objects ->
{3835280} normal block at 0x000001A04A34E0F0, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000001A04A34DA60, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x000001A048696990, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x000001A048696C30, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x000001A048696B50, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x000001A04A39A4F0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000001A04A3AFC70, 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) : {3835191} normal block at 0x000001A04868EA50, 8 bytes long.
 Data: <  &#184;H&#160;   > 00 00 B8 48 A0 01 00 00 
{3834568} normal block at 0x000001A04A3B0350, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A04868F040, 8 bytes long.
 Data: <&#192;m?J&#160;   > C0 6D 3F 4A A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A048683A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A04867C2B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A048697530, 16 bytes long.
 Data: <&#200;#iH&#160;           > C8 23 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A0486978F0, 16 bytes long.
 Data: <&#160;#iH&#160;           > A0 23 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A0486919F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A048696FE0, 16 bytes long.
 Data: <x#iH&#160;           > 78 23 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A0486973A0, 16 bytes long.
 Data: <P#iH&#160;           > 50 23 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A048697760, 16 bytes long.
 Data: <(#iH&#160;           > 28 23 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A048697670, 16 bytes long.
 Data: < #iH&#160;           > 00 23 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A048696E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A048697A30, 16 bytes long.
 Data: <HAhH&#160;           > 48 41 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A048691450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A0486975D0, 16 bytes long.
 Data: < AhH&#160;           > 20 41 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A048697BC0, 16 bytes long.
 Data: <&#248;@hH&#160;           > F8 40 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A048697E90, 16 bytes long.
 Data: <&#208;@hH&#160;           > D0 40 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A048697D50, 16 bytes long.
 Data: <&#168;@hH&#160;           > A8 40 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A048697300, 16 bytes long.
 Data: < @hH&#160;           > 80 40 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A0486972B0, 16 bytes long.
 Data: <X@hH&#160;           > 58 40 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A0486913F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A0486971C0, 16 bytes long.
 Data: <0@hH&#160;           > 30 40 68 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A048684030, 320 bytes long.
 Data: <&#192;qiH&#160;   &#240; iH&#160;   > C0 71 69 48 A0 01 00 00 F0 13 69 48 A0 01 00 00 
{277} normal block at 0x000001A0486977B0, 16 bytes long.
 Data: <&#224;"iH&#160;           > E0 22 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A0486970D0, 16 bytes long.
 Data: <&#184;"iH&#160;           > B8 22 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A048690C10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A048697080, 16 bytes long.
 Data: < "iH&#160;           > 90 22 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A0486918D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A0486973F0, 16 bytes long.
 Data: <&#216;!iH&#160;           > D8 21 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A048697E40, 16 bytes long.
 Data: <&#176;!iH&#160;           > B0 21 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A048697710, 16 bytes long.
 Data: < !iH&#160;           > 88 21 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A048697620, 16 bytes long.
 Data: <`!iH&#160;           > 60 21 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A048697DF0, 16 bytes long.
 Data: <8!iH&#160;           > 38 21 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A048697030, 16 bytes long.
 Data: < !iH&#160;           > 10 21 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A048697260, 16 bytes long.
 Data: < jiH&#160;           > 00 6A 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A048696A00, 40 bytes long.
 Data: <`riH&#160;   &#240;&#164;9J&#160;   > 60 72 69 48 A0 01 00 00 F0 A4 39 4A A0 01 00 00 
{263} normal block at 0x000001A0486979E0, 16 bytes long.
 Data: <&#240; iH&#160;           > F0 20 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A048697210, 16 bytes long.
 Data: <&#200; iH&#160;           > C8 20 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A048691570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A048697EE0, 16 bytes long.
 Data: <&#160; iH&#160;           > A0 20 69 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A0486920A0, 992 bytes long.
 Data: <&#224;~iH&#160;   p iH&#160;   > E0 7E 69 48 A0 01 00 00 70 15 69 48 A0 01 00 00 
{95} normal block at 0x000001A048690F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A04868E960, 16 bytes long.
 Data: <&#208;&#227;gH&#160;           > D0 E3 67 48 A0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A04867E3D0, 40 bytes long.
 Data: <`&#233;hH&#160;   p iH&#160;   > 60 E9 68 48 A0 01 00 00 70 0F 69 48 A0 01 00 00 
{72} normal block at 0x000001A04868ED70, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A04868F4A0, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A04868E910, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A04868F360, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A04868F3B0, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A04868F180, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A04868F770, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A04868ED20, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A04868EFF0, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A04868EC80, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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