Task 38621428

Name p38_2_A31_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND5039_0
Workunit 31572305
Created 20 Apr 2026, 9:31:44 UTC
Sent 20 Apr 2026, 9:31:54 UTC
Report deadline 25 Apr 2026, 9:31:54 UTC
Received 20 Apr 2026, 14:16:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 4 hours 25 min 55 sec
CPU time 4 hours 21 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.94 MB
Peak swap size 2.28 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:37:26 (53304): wrapper (7.9.26016): starting
02:37:26 (53304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
02:37:40 (53304): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:37:40 (53304): 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\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 'C:\ProgramData\BOINC\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
07:15:14 (53304): C:/Windows/system32/cmd.exe exited; CPU time 15685.921875
07:15:14 (53304): 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: 287870725 bytes.
Dumping objects ->
{3835277} normal block at 0x000001E595741230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001E5957410E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001E5957411C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001E595741070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001E5957415B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001E595B9C680, 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) : {3835188} normal block at 0x000001E593CB69D0, 8 bytes long.
 Data: <  w&#149;&#229;   > 00 00 77 95 E5 01 00 00 
{3834045} normal block at 0x000001E593CB6480, 8 bytes long.
 Data: <pw&#191;&#149;&#229;   > 70 77 BF 95 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E593CC0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E593CA5FD0, 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 0x000001E593CC25B0, 16 bytes long.
 Data: <&#248;?&#204;&#147;&#229;           > F8 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E593CC1980, 16 bytes long.
 Data: <&#208;?&#204;&#147;&#229;           > D0 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E593CBDBC0, 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 0x000001E593CC1CA0, 16 bytes long.
 Data: <&#168;?&#204;&#147;&#229;           > A8 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E593CC19D0, 16 bytes long.
 Data: < ?&#204;&#147;&#229;           > 80 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E593CC2560, 16 bytes long.
 Data: <X?&#204;&#147;&#229;           > 58 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E593CC1930, 16 bytes long.
 Data: <0?&#204;&#147;&#229;           > 30 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E593CBCAA0, 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 0x000001E593CC18E0, 16 bytes long.
 Data: <h_&#202;&#147;&#229;           > 68 5F CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E593CBD500, 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 0x000001E593CC2100, 16 bytes long.
 Data: <@_&#202;&#147;&#229;           > 40 5F CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E593CC1ED0, 16 bytes long.
 Data: < _&#202;&#147;&#229;           > 18 5F CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E593CC1840, 16 bytes long.
 Data: <&#240;^&#202;&#147;&#229;           > F0 5E CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E593CC1890, 16 bytes long.
 Data: <&#200;^&#202;&#147;&#229;           > C8 5E CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E593CC1E30, 16 bytes long.
 Data: <&#160;^&#202;&#147;&#229;           > A0 5E CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E593CC1D40, 16 bytes long.
 Data: <x^&#202;&#147;&#229;           > 78 5E CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E593CBDA40, 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 0x000001E593CC1C00, 16 bytes long.
 Data: <P^&#202;&#147;&#229;           > 50 5E CA 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E593CA5E50, 320 bytes long.
 Data: <  &#204;&#147;&#229;   @&#218;&#203;&#147;&#229;   > 00 1C CC 93 E5 01 00 00 40 DA CB 93 E5 01 00 00 
{273} normal block at 0x000001E593CC1BB0, 16 bytes long.
 Data: < ?&#204;&#147;&#229;           > 10 3F CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E593CC2420, 16 bytes long.
 Data: <&#232;>&#204;&#147;&#229;           > E8 3E CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E593CBDB60, 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 0x000001E593CC1B60, 16 bytes long.
 Data: <&#192;>&#204;&#147;&#229;           > C0 3E CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E593CBD6E0, 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 0x000001E593CC17F0, 16 bytes long.
 Data: < >&#204;&#147;&#229;           > 08 3E CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E593CC20B0, 16 bytes long.
 Data: <&#224;=&#204;&#147;&#229;           > E0 3D CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E593CC2060, 16 bytes long.
 Data: <&#184;=&#204;&#147;&#229;           > B8 3D CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E593CC23D0, 16 bytes long.
 Data: < =&#204;&#147;&#229;           > 90 3D CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E593CC1AC0, 16 bytes long.
 Data: <h=&#204;&#147;&#229;           > 68 3D CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E593CC1B10, 16 bytes long.
 Data: <@=&#204;&#147;&#229;           > 40 3D CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E593CC1A70, 16 bytes long.
 Data: <&#192;&#201;&#203;&#147;&#229;           > C0 C9 CB 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E593CBC9C0, 40 bytes long.
 Data: <p &#204;&#147;&#229;    &#198;&#185;&#149;&#229;   > 70 1A CC 93 E5 01 00 00 80 C6 B9 95 E5 01 00 00 
{259} normal block at 0x000001E593CC1DE0, 16 bytes long.
 Data: < =&#204;&#147;&#229;           > 20 3D CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E593CC17A0, 16 bytes long.
 Data: <&#248;<&#204;&#147;&#229;           > F8 3C CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E593CBD440, 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 0x000001E593CC2010, 16 bytes long.
 Data: <&#208;<&#204;&#147;&#229;           > D0 3C CC 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E593CC3CD0, 992 bytes long.
 Data: <  &#204;&#147;&#229;   @&#212;&#203;&#147;&#229;   > 10 20 CC 93 E5 01 00 00 40 D4 CB 93 E5 01 00 00 
{91} normal block at 0x000001E593CBD740, 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 0x000001E593CB61B0, 16 bytes long.
 Data: < &#203;&#203;&#147;&#229;           > 80 CB CB 93 E5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E593CBCB80, 40 bytes long.
 Data: <&#176;a&#203;&#147;&#229;   @&#215;&#203;&#147;&#229;   > B0 61 CB 93 E5 01 00 00 40 D7 CB 93 E5 01 00 00 
{66} normal block at 0x000001E593CB6980, 16 bytes long.
 Data: < &#234;&#237;s&#246;           > 80 EA ED 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E593CB6390, 16 bytes long.
 Data: <@&#233;&#237;s&#246;           > 40 E9 ED 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E593CB6930, 16 bytes long.
 Data: <&#248;W&#234;s&#246;           > F8 57 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E593CB6BB0, 16 bytes long.
 Data: <&#216;W&#234;s&#246;           > D8 57 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E593CB6B60, 16 bytes long.
 Data: <P &#234;s&#246;           > 50 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E593CB6A70, 16 bytes long.
 Data: <0 &#234;s&#246;           > 30 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E593CB6DE0, 16 bytes long.
 Data: <&#224; &#234;s&#246;           > E0 02 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E593CB6430, 16 bytes long.
 Data: <  &#234;s&#246;           > 10 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E593CB64D0, 16 bytes long.
 Data: <p &#234;s&#246;           > 70 04 EA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E593CB6700, 16 bytes long.
 Data: < &#192;&#232;s&#246;           > 18 C0 E8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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