Task 38622622

Name p38_2_A05_A24_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND5056_0
Workunit 31573348
Created 20 Apr 2026, 20:27:13 UTC
Sent 20 Apr 2026, 20:27:18 UTC
Report deadline 25 Apr 2026, 20:27:18 UTC
Received 21 Apr 2026, 0:19:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 19 min 33 sec
CPU time 3 hours 18 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.11 MB
Peak swap size 5.40 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:35:28 (408): wrapper (7.9.26016): starting
14:35:28 (408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
14:35:29 (408): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:35:29 (408): 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
17:54:22 (408): C:/Windows/system32/cmd.exe exited; CPU time 11881.328125
17:54:22 (408): 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: 228921567 bytes.
Dumping objects ->
{3835315} normal block at 0x000001BA23CCA230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001BA23CA5040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001BA23CA4FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x000001BA23CA53C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001BA23CA5120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x000001BA258D4A60, 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) : {3835227} normal block at 0x000001BA23C9D750, 8 bytes long.
 Data: <   $&#186;   > 00 00 04 24 BA 01 00 00 
{3833963} normal block at 0x000001BA23C9D570, 8 bytes long.
 Data: <&#224;C&#150;%&#186;   > E0 43 96 25 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BA23C917E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BA23C927B0, 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 0x000001BA23CA68F0, 16 bytes long.
 Data: <xm&#202;#&#186;           > 78 6D CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA23CA5B80, 16 bytes long.
 Data: <Pm&#202;#&#186;           > 50 6D CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BA23CA0370, 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 0x000001BA23CA5EF0, 16 bytes long.
 Data: <(m&#202;#&#186;           > 28 6D CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA23CA64E0, 16 bytes long.
 Data: < m&#202;#&#186;           > 00 6D CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BA23CA5E50, 16 bytes long.
 Data: <&#216;l&#202;#&#186;           > D8 6C CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA23CA68A0, 16 bytes long.
 Data: <&#176;l&#202;#&#186;           > B0 6C CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BA23CA50B0, 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 0x000001BA23CA6800, 16 bytes long.
 Data: < &#252;&#200;#&#186;           > 18 FC C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BA23C9FD10, 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 0x000001BA23CA5E00, 16 bytes long.
 Data: <&#240;&#251;&#200;#&#186;           > F0 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BA23CA5B30, 16 bytes long.
 Data: <&#200;&#251;&#200;#&#186;           > C8 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA23CA67B0, 16 bytes long.
 Data: <&#160;&#251;&#200;#&#186;           > A0 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA23CA6490, 16 bytes long.
 Data: <x&#251;&#200;#&#186;           > 78 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA23CA6440, 16 bytes long.
 Data: <P&#251;&#200;#&#186;           > 50 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA23CA6710, 16 bytes long.
 Data: <(&#251;&#200;#&#186;           > 28 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BA23C9FAD0, 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 0x000001BA23CA6670, 16 bytes long.
 Data: < &#251;&#200;#&#186;           > 00 FB C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BA23C8FB00, 320 bytes long.
 Data: <pf&#202;#&#186;   &#208;&#250;&#201;#&#186;   > 70 66 CA 23 BA 01 00 00 D0 FA C9 23 BA 01 00 00 
{277} normal block at 0x000001BA23CA6620, 16 bytes long.
 Data: < l&#202;#&#186;           > 90 6C CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA23CA60D0, 16 bytes long.
 Data: <hl&#202;#&#186;           > 68 6C CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BA23C9F9B0, 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 0x000001BA23CA5F40, 16 bytes long.
 Data: <@l&#202;#&#186;           > 40 6C CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA23C9FEF0, 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 0x000001BA23CA5EA0, 16 bytes long.
 Data: < k&#202;#&#186;           > 88 6B CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA23CA6940, 16 bytes long.
 Data: <`k&#202;#&#186;           > 60 6B CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BA23CA5CC0, 16 bytes long.
 Data: <8k&#202;#&#186;           > 38 6B CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA23CA5D60, 16 bytes long.
 Data: < k&#202;#&#186;           > 10 6B CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BA23CA6850, 16 bytes long.
 Data: <&#232;j&#202;#&#186;           > E8 6A CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BA23CA6080, 16 bytes long.
 Data: <&#192;j&#202;#&#186;           > C0 6A CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BA23CA5BD0, 16 bytes long.
 Data: <`O&#202;#&#186;           > 60 4F CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BA23CA4F60, 40 bytes long.
 Data: <&#208;[&#202;#&#186;   `J %&#186;   > D0 5B CA 23 BA 01 00 00 60 4A 8D 25 BA 01 00 00 
{263} normal block at 0x000001BA23CA65D0, 16 bytes long.
 Data: <&#160;j&#202;#&#186;           > A0 6A CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA23CA6580, 16 bytes long.
 Data: <xj&#202;#&#186;           > 78 6A CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BA23C9F830, 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 0x000001BA23CA66C0, 16 bytes long.
 Data: <Pj&#202;#&#186;           > 50 6A CA 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BA23CA6A50, 992 bytes long.
 Data: <&#192;f&#202;#&#186;   0&#248;&#201;#&#186;   > C0 66 CA 23 BA 01 00 00 30 F8 C9 23 BA 01 00 00 
{95} normal block at 0x000001BA23CA03D0, 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 0x000001BA23C9D8E0, 16 bytes long.
 Data: <p&#240;&#200;#&#186;           > 70 F0 C8 23 BA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BA23C8F070, 40 bytes long.
 Data: <&#224;&#216;&#201;#&#186;   &#208; &#202;#&#186;   > E0 D8 C9 23 BA 01 00 00 D0 03 CA 23 BA 01 00 00 
{72} normal block at 0x000001BA23C9DDE0, 16 bytes long.
 Data: < &#234; J&#247;           > 80 EA 0C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BA23C9DD40, 16 bytes long.
 Data: <@&#233; J&#247;           > 40 E9 0C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BA23C9E2E0, 16 bytes long.
 Data: <&#248;W	J&#247;           > F8 57 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BA23C9D840, 16 bytes long.
 Data: <&#216;W	J&#247;           > D8 57 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BA23C9DA20, 16 bytes long.
 Data: <P 	J&#247;           > 50 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BA23C9E060, 16 bytes long.
 Data: <0 	J&#247;           > 30 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BA23C9E010, 16 bytes long.
 Data: <&#224; 	J&#247;           > E0 02 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BA23C9E330, 16 bytes long.
 Data: <  	J&#247;           > 10 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BA23C9DBB0, 16 bytes long.
 Data: <p 	J&#247;           > 70 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BA23C9DF20, 16 bytes long.
 Data: < &#192; J&#247;           > 18 C0 07 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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