Task 38622444

Name p38_2_A26_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND8961_2
Workunit 31573133
Created 20 Apr 2026, 18:11:22 UTC
Sent 20 Apr 2026, 18:11:28 UTC
Report deadline 25 Apr 2026, 18:11:28 UTC
Received 21 Apr 2026, 10:25:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 21 min 11 sec
CPU time 4 hours 21 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.86 MB
Peak swap size 9.98 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
08:07:57 (21972): wrapper (7.9.26016): starting
08:07:57 (21972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
08:07:58 (21972): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:07:58 (21972): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
12:24:42 (21972): C:/Windows/system32/cmd.exe exited; CPU time 15671.609375
12:24:42 (21972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 270361403 bytes.
Dumping objects ->
{3835650} normal block at 0x000001D8B6B4B2F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000001D8B6B4B210, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000001D8B4EE55F0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000001D8B4EE5580, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000001D8B4EE53C0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000001D8B6B38030, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000001D8B6B4A010, 195 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) : {3835561} normal block at 0x000001D8B4EDB580, 8 bytes long.
 Data: <  &#229;&#180;&#216;   > 00 00 E5 B4 D8 01 00 00 
{3834735} normal block at 0x000001D8B6B48910, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D8B4EDAEF0, 8 bytes long.
 Data: <&#224;Q&#185;&#182;&#216;   > E0 51 B9 B6 D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D8B4ED1970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D8B4ED1D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D8B4EE64E0, 16 bytes long.
 Data: <&#168;o&#238;&#180;&#216;           > A8 6F EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D8B4EE6B70, 16 bytes long.
 Data: < o&#238;&#180;&#216;           > 80 6F EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D8B4EDFFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D8B4EE6440, 16 bytes long.
 Data: <Xo&#238;&#180;&#216;           > 58 6F EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8B4EE68F0, 16 bytes long.
 Data: <0o&#238;&#180;&#216;           > 30 6F EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D8B4EE6120, 16 bytes long.
 Data: < o&#238;&#180;&#216;           > 08 6F EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D8B4EE60D0, 16 bytes long.
 Data: <&#224;n&#238;&#180;&#216;           > E0 6E EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8B4EE5660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D8B4EE5D10, 16 bytes long.
 Data: < &#242;&#236;&#180;&#216;           > 98 F2 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D8B4EE0410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D8B4EE6300, 16 bytes long.
 Data: <p&#242;&#236;&#180;&#216;           > 70 F2 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8B4EE5E00, 16 bytes long.
 Data: <H&#242;&#236;&#180;&#216;           > 48 F2 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D8B4EE6080, 16 bytes long.
 Data: < &#242;&#236;&#180;&#216;           > 20 F2 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D8B4EE5DB0, 16 bytes long.
 Data: <&#248;&#241;&#236;&#180;&#216;           > F8 F1 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8B4EE6260, 16 bytes long.
 Data: <&#208;&#241;&#236;&#180;&#216;           > D0 F1 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D8B4EE69E0, 16 bytes long.
 Data: <&#168;&#241;&#236;&#180;&#216;           > A8 F1 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8B4EE07D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D8B4EE6490, 16 bytes long.
 Data: < &#241;&#236;&#180;&#216;           > 80 F1 EC B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8B4ECF180, 320 bytes long.
 Data: < d&#238;&#180;&#216;   &#208; &#238;&#180;&#216;   > 90 64 EE B4 D8 01 00 00 D0 07 EE B4 D8 01 00 00 
{274} normal block at 0x000001D8B4EE5D60, 16 bytes long.
 Data: <&#192;n&#238;&#180;&#216;           > C0 6E EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D8B4EE6710, 16 bytes long.
 Data: < n&#238;&#180;&#216;           > 98 6E EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D8B4EDFE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D8B4EE5F40, 16 bytes long.
 Data: <pn&#238;&#180;&#216;           > 70 6E EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8B4EDF930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D8B4EE5EF0, 16 bytes long.
 Data: <&#184;m&#238;&#180;&#216;           > B8 6D EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D8B4EE62B0, 16 bytes long.
 Data: < m&#238;&#180;&#216;           > 90 6D EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8B4EE6990, 16 bytes long.
 Data: <hm&#238;&#180;&#216;           > 68 6D EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8B4EE6580, 16 bytes long.
 Data: <@m&#238;&#180;&#216;           > 40 6D EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D8B4EE6A80, 16 bytes long.
 Data: < m&#238;&#180;&#216;           > 18 6D EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8B4EE5F90, 16 bytes long.
 Data: <&#240;l&#238;&#180;&#216;           > F0 6C EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D8B4EE5FE0, 16 bytes long.
 Data: <&#208;V&#238;&#180;&#216;           > D0 56 EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D8B4EE56D0, 40 bytes long.
 Data: <&#224;_&#238;&#180;&#216;   0 &#179;&#182;&#216;   > E0 5F EE B4 D8 01 00 00 30 80 B3 B6 D8 01 00 00 
{260} normal block at 0x000001D8B4EE63F0, 16 bytes long.
 Data: <&#208;l&#238;&#180;&#216;           > D0 6C EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D8B4EE6170, 16 bytes long.
 Data: <&#168;l&#238;&#180;&#216;           > A8 6C EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D8B4EDFA50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D8B4EE68A0, 16 bytes long.
 Data: < l&#238;&#180;&#216;           > 80 6C EE B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D8B4EE6C80, 992 bytes long.
 Data: <&#160;h&#238;&#180;&#216;   P&#250;&#237;&#180;&#216;   > A0 68 EE B4 D8 01 00 00 50 FA ED B4 D8 01 00 00 
{92} normal block at 0x000001D8B4EE0110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D8B4EDB7B0, 16 bytes long.
 Data: <&#240; &#237;&#180;&#216;           > F0 01 ED B4 D8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D8B4ED01F0, 40 bytes long.
 Data: <&#176;&#183;&#237;&#180;&#216;     &#238;&#180;&#216;   > B0 B7 ED B4 D8 01 00 00 10 01 EE B4 D8 01 00 00 
{69} normal block at 0x000001D8B4EDB8F0, 16 bytes long.
 Data: < &#234;&#236;r&#246;           > 80 EA EC 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D8B4EDAC70, 16 bytes long.
 Data: <@&#233;&#236;r&#246;           > 40 E9 EC 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D8B4EDB080, 16 bytes long.
 Data: <&#248;W&#233;r&#246;           > F8 57 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D8B4EDB850, 16 bytes long.
 Data: <&#216;W&#233;r&#246;           > D8 57 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8B4EDB4E0, 16 bytes long.
 Data: <P &#233;r&#246;           > 50 04 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8B4EDAE50, 16 bytes long.
 Data: <0 &#233;r&#246;           > 30 04 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8B4EDB490, 16 bytes long.
 Data: <&#224; &#233;r&#246;           > E0 02 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8B4EDB350, 16 bytes long.
 Data: <  &#233;r&#246;           > 10 04 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D8B4EDB670, 16 bytes long.
 Data: <p &#233;r&#246;           > 70 04 E9 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D8B4EDACC0, 16 bytes long.
 Data: < &#192;&#231;r&#246;           > 18 C0 E7 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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