Task 38601099

Name p38_A13_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND4827_1
Workunit 31555719
Created 9 Apr 2026, 10:24:00 UTC
Sent 9 Apr 2026, 10:24:17 UTC
Report deadline 14 Apr 2026, 10:24:17 UTC
Received 9 Apr 2026, 15:08:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631297
Run time 4 hours 42 min 14 sec
CPU time 4 hours 23 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,402.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.98 MB
Peak swap size 6.82 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:25:58 (28588): wrapper (7.9.26016): starting
12:25:58 (28588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
12:26:00 (28588): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:00 (28588): 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\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 'C:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:06:59 (28588): C:/Windows/system32/cmd.exe exited; CPU time 15790.937500
17:06:59 (28588): 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: 250854367 bytes.
Dumping objects ->
{3835238} normal block at 0x000001A939C5D8D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001A9381966D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001A938196660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835205} normal block at 0x000001A938196580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001A9381964A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835163} normal block at 0x000001A939CAAB60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000001A939CBFB60, 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) : {3835149} normal block at 0x000001A93818EC90, 8 bytes long.
 Data: <  &#220;9&#169;   > 00 00 DC 39 A9 01 00 00 
{3834547} normal block at 0x000001A939CC0500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A93818E920, 8 bytes long.
 Data: <&#208;&#215; 8&#169;   > D0 D7 17 38 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A938181850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A938183380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A938196BA0, 16 bytes long.
 Data: <&#200;z 8&#169;           > C8 7A 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A9381970A0, 16 bytes long.
 Data: <&#160;z 8&#169;           > A0 7A 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A9381906C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A938197050, 16 bytes long.
 Data: <xz 8&#169;           > 78 7A 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A938196F60, 16 bytes long.
 Data: <Pz 8&#169;           > 50 7A 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A938196D80, 16 bytes long.
 Data: <(z 8&#169;           > 28 7A 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A938197460, 16 bytes long.
 Data: < z 8&#169;           > 00 7A 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9381965F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A938196B50, 16 bytes long.
 Data: <   8&#169;           > 18 02 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A938190900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A938196D30, 16 bytes long.
 Data: <&#240;  8&#169;           > F0 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A938196BF0, 16 bytes long.
 Data: <&#200;  8&#169;           > C8 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A938197190, 16 bytes long.
 Data: <&#160;  8&#169;           > A0 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A938196EC0, 16 bytes long.
 Data: <x  8&#169;           > 78 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A938196880, 16 bytes long.
 Data: <P  8&#169;           > 50 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A9381972D0, 16 bytes long.
 Data: <(  8&#169;           > 28 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9381909C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A938196E20, 16 bytes long.
 Data: <   8&#169;           > 00 01 18 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A938180100, 320 bytes long.
 Data: < n 8&#169;   &#192;	 8&#169;   > 20 6E 19 38 A9 01 00 00 C0 09 19 38 A9 01 00 00 
{275} normal block at 0x000001A938196CE0, 16 bytes long.
 Data: <&#224;y 8&#169;           > E0 79 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A938196830, 16 bytes long.
 Data: <&#184;y 8&#169;           > B8 79 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A938190660, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A9381976E0, 16 bytes long.
 Data: < y 8&#169;           > 90 79 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A938190DE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A938197410, 16 bytes long.
 Data: <&#216;x 8&#169;           > D8 78 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A938197690, 16 bytes long.
 Data: <&#176;x 8&#169;           > B0 78 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A938196B00, 16 bytes long.
 Data: < x 8&#169;           > 88 78 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9381974B0, 16 bytes long.
 Data: <`x 8&#169;           > 60 78 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A938196AB0, 16 bytes long.
 Data: <8x 8&#169;           > 38 78 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A938197730, 16 bytes long.
 Data: < x 8&#169;           > 10 78 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A938196C90, 16 bytes long.
 Data: <pb 8&#169;           > 70 62 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A938196270, 40 bytes long.
 Data: < l 8&#169;   `&#171;&#202;9&#169;   > 90 6C 19 38 A9 01 00 00 60 AB CA 39 A9 01 00 00 
{261} normal block at 0x000001A9381973C0, 16 bytes long.
 Data: <&#240;w 8&#169;           > F0 77 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A938197640, 16 bytes long.
 Data: <&#200;w 8&#169;           > C8 77 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A938190780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A938196E70, 16 bytes long.
 Data: <&#160;w 8&#169;           > A0 77 19 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A9381977A0, 992 bytes long.
 Data: <pn 8&#169;      8&#169;   > 70 6E 19 38 A9 01 00 00 80 07 19 38 A9 01 00 00 
{93} normal block at 0x000001A938191380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A93818E3D0, 16 bytes long.
 Data: <&#192;&#229; 8&#169;           > C0 E5 17 38 A9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A93817E5C0, 40 bytes long.
 Data: <&#208;&#227; 8&#169;      8&#169;   > D0 E3 18 38 A9 01 00 00 80 13 19 38 A9 01 00 00 
{70} normal block at 0x000001A93818E380, 16 bytes long.
 Data: < &#234;&#160;W&#247;           > 80 EA A0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A93818ED80, 16 bytes long.
 Data: <@&#233;&#160;W&#247;           > 40 E9 A0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A93818E8D0, 16 bytes long.
 Data: <&#248;W W&#247;           > F8 57 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A93818EF10, 16 bytes long.
 Data: <&#216;W W&#247;           > D8 57 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A93818E880, 16 bytes long.
 Data: <P  W&#247;           > 50 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A93818E7E0, 16 bytes long.
 Data: <0  W&#247;           > 30 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A93818EBF0, 16 bytes long.
 Data: <&#224;  W&#247;           > E0 02 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A93818E4C0, 16 bytes long.
 Data: <   W&#247;           > 10 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A93818E740, 16 bytes long.
 Data: <p  W&#247;           > 70 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A93818E6A0, 16 bytes long.
 Data: < &#192;&#155;W&#247;           > 18 C0 9B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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