Task 38621870

Name p38_2_A04_A29_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6763_1
Workunit 31572629
Created 20 Apr 2026, 11:54:09 UTC
Sent 20 Apr 2026, 11:54:15 UTC
Report deadline 25 Apr 2026, 11:54:15 UTC
Received 21 Apr 2026, 7:38:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620309
Run time 7 hours 31 min 55 sec
CPU time 6 hours 53 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,852.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.41 MB
Peak swap size 6.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:05:36 (6456): wrapper (7.9.26016): starting
02:05:36 (6456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
02:05:42 (6456): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:05:42 (6456): 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\3\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\3\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
09:36:27 (6456): C:/Windows/system32/cmd.exe exited; CPU time 24826.703125
09:36:27 (6456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 293805009 bytes.
Dumping objects ->
{3835251} normal block at 0x000001C5488F4EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001C5488F4E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001C5488F4BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001C5488F4B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001C5488F4DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001C54A5BA940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000001C5488EDC90, 8 bytes long.
 Data: <  &#219;H&#197;   > 00 00 DB 48 C5 01 00 00 
{3833955} normal block at 0x000001C5488ED060, 8 bytes long.
 Data: <P&#215; H&#197;   > 50 D7 8D 48 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C5488E1180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C5488E1DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C5488F58F0, 16 bytes long.
 Data: <&#200;g H&#197;           > C8 67 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5488F58A0, 16 bytes long.
 Data: <&#160;g H&#197;           > A0 67 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5488F0E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C5488F5800, 16 bytes long.
 Data: <xg H&#197;           > 78 67 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5488F5C10, 16 bytes long.
 Data: <Pg H&#197;           > 50 67 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5488F5940, 16 bytes long.
 Data: <(g H&#197;           > 28 67 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C5488F5760, 16 bytes long.
 Data: < g H&#197;           > 00 67 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C5488F4940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C5488F6390, 16 bytes long.
 Data: <&#216;  H&#197;           > D8 08 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5488F15F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C5488F62A0, 16 bytes long.
 Data: <&#176;  H&#197;           > B0 08 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5488F5D00, 16 bytes long.
 Data: <   H&#197;           > 88 08 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5488F5E40, 16 bytes long.
 Data: <`  H&#197;           > 60 08 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C5488F5AD0, 16 bytes long.
 Data: <8  H&#197;           > 38 08 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5488F6200, 16 bytes long.
 Data: <   H&#197;           > 10 08 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5488F5BC0, 16 bytes long.
 Data: <&#232;  H&#197;           > E8 07 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5488F0F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C5488F6020, 16 bytes long.
 Data: <&#192;  H&#197;           > C0 07 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5488F07C0, 320 bytes long.
 Data: < ` H&#197;      H&#197;   > 20 60 8F 48 C5 01 00 00 90 0F 8F 48 C5 01 00 00 
{273} normal block at 0x000001C5488F5710, 16 bytes long.
 Data: <&#224;f H&#197;           > E0 66 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C5488F6250, 16 bytes long.
 Data: <&#184;f H&#197;           > B8 66 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5488F1050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C5488F62F0, 16 bytes long.
 Data: < f H&#197;           > 90 66 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5488F0CF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C5488F56C0, 16 bytes long.
 Data: <&#216;e H&#197;           > D8 65 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5488F5670, 16 bytes long.
 Data: <&#176;e H&#197;           > B0 65 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5488F5DF0, 16 bytes long.
 Data: < e H&#197;           > 88 65 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C5488F55D0, 16 bytes long.
 Data: <`e H&#197;           > 60 65 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5488F5CB0, 16 bytes long.
 Data: <8e H&#197;           > 38 65 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5488F57B0, 16 bytes long.
 Data: < e H&#197;           > 10 65 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5488F5850, 16 bytes long.
 Data: <PL H&#197;           > 50 4C 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5488F4C50, 40 bytes long.
 Data: <PX H&#197;   @&#169;[J&#197;   > 50 58 8F 48 C5 01 00 00 40 A9 5B 4A C5 01 00 00 
{259} normal block at 0x000001C5488F6110, 16 bytes long.
 Data: <&#240;d H&#197;           > F0 64 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5488F5C60, 16 bytes long.
 Data: <&#200;d H&#197;           > C8 64 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C5488F13B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C5488F6340, 16 bytes long.
 Data: <&#160;d H&#197;           > A0 64 8F 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C5488F64A0, 992 bytes long.
 Data: <@c H&#197;   &#176;  H&#197;   > 40 63 8F 48 C5 01 00 00 B0 13 8F 48 C5 01 00 00 
{91} normal block at 0x000001C5488F0990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C5488EDFB0, 16 bytes long.
 Data: <p&#227; H&#197;           > 70 E3 8D 48 C5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C5488DE370, 40 bytes long.
 Data: <&#176;&#223;&#142;H&#197;    	 H&#197;   > B0 DF 8E 48 C5 01 00 00 90 09 8F 48 C5 01 00 00 
{68} normal block at 0x000001C5488ED880, 16 bytes long.
 Data: < &#234;&#173;	&#246;           > 80 EA AD 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5488ED9C0, 16 bytes long.
 Data: <@&#233;&#173;	&#246;           > 40 E9 AD 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5488ED790, 16 bytes long.
 Data: <&#248;W&#170;	&#246;           > F8 57 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5488EDBA0, 16 bytes long.
 Data: <&#216;W&#170;	&#246;           > D8 57 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5488ED740, 16 bytes long.
 Data: <P &#170;	&#246;           > 50 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5488ED6A0, 16 bytes long.
 Data: <0 &#170;	&#246;           > 30 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5488EDB50, 16 bytes long.
 Data: <&#224; &#170;	&#246;           > E0 02 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5488ED1A0, 16 bytes long.
 Data: <  &#170;	&#246;           > 10 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5488EDDD0, 16 bytes long.
 Data: <p &#170;	&#246;           > 70 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5488ED6F0, 16 bytes long.
 Data: < &#192;&#168;	&#246;           > 18 C0 A8 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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