Task 38615244

Name p38_2_A12_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND3077_0
Workunit 31567546
Created 17 Apr 2026, 16:47:52 UTC
Sent 17 Apr 2026, 16:56:22 UTC
Report deadline 22 Apr 2026, 16:56:22 UTC
Received 18 Apr 2026, 2:15:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 8 hours 29 min 56 sec
CPU time 8 hours 1 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.84 MB
Peak swap size 2.19 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
13:47:08 (16448): wrapper (7.9.26016): starting
13:47:08 (16448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
13:47:10 (16448): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:47:10 (16448): 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
22:15:29 (16448): C:/Windows/system32/cmd.exe exited; CPU time 28901.515625
22:15:29 (16448): 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: 393413081 bytes.
Dumping objects ->
{3835302} normal block at 0x000001DFC5F90D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001DFC5F90FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001DFC5F910A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001DFC5F91260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001DFC5F91030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001DFC6083B10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001DFC609D1A0, 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) : {3835213} normal block at 0x000001DFC45A7400, 8 bytes long.
 Data: <  &#231;&#197;&#223;   > 00 00 E7 C5 DF 01 00 00 
{3834564} normal block at 0x000001DFC609D040, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001DFC45A7130, 8 bytes long.
 Data: <0) &#198;&#223;   > 30 29 11 C6 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DFC45B13F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DFC459CE30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001DFC45B3010, 16 bytes long.
 Data: <&#232;4[&#196;&#223;           > E8 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DFC45B2430, 16 bytes long.
 Data: <&#192;4[&#196;&#223;           > C0 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DFC45ABEB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001DFC45B2520, 16 bytes long.
 Data: < 4[&#196;&#223;           > 98 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DFC45B2E80, 16 bytes long.
 Data: <p4[&#196;&#223;           > 70 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DFC45B2390, 16 bytes long.
 Data: <H4[&#196;&#223;           > 48 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DFC45B2E30, 16 bytes long.
 Data: < 4[&#196;&#223;           > 20 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DFC45ADE20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001DFC45B2D90, 16 bytes long.
 Data: <haY&#196;&#223;           > 68 61 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DFC45ABE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001DFC45B23E0, 16 bytes long.
 Data: <@aY&#196;&#223;           > 40 61 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DFC45B2CF0, 16 bytes long.
 Data: < aY&#196;&#223;           > 18 61 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DFC45B2CA0, 16 bytes long.
 Data: <&#240;`Y&#196;&#223;           > F0 60 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DFC45B2B60, 16 bytes long.
 Data: <&#200;`Y&#196;&#223;           > C8 60 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DFC45B2610, 16 bytes long.
 Data: <&#160;`Y&#196;&#223;           > A0 60 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DFC45B2660, 16 bytes long.
 Data: <x`Y&#196;&#223;           > 78 60 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DFC45AC1B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001DFC45B2B10, 16 bytes long.
 Data: <P`Y&#196;&#223;           > 50 60 59 C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DFC4596050, 320 bytes long.
 Data: < +[&#196;&#223;   &#176;&#193;Z&#196;&#223;   > 10 2B 5B C4 DF 01 00 00 B0 C1 5A C4 DF 01 00 00 
{272} normal block at 0x000001DFC45B2890, 16 bytes long.
 Data: < 4[&#196;&#223;           > 00 34 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DFC45B2C50, 16 bytes long.
 Data: <&#216;3[&#196;&#223;           > D8 33 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DFC45AC8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001DFC45B2A20, 16 bytes long.
 Data: <&#176;3[&#196;&#223;           > B0 33 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DFC45ACAB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001DFC45B2BB0, 16 bytes long.
 Data: <&#248;2[&#196;&#223;           > F8 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DFC45B2C00, 16 bytes long.
 Data: <&#208;2[&#196;&#223;           > D0 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DFC45B2FC0, 16 bytes long.
 Data: <&#168;2[&#196;&#223;           > A8 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DFC45B29D0, 16 bytes long.
 Data: < 2[&#196;&#223;           > 80 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DFC45B2250, 16 bytes long.
 Data: <X2[&#196;&#223;           > 58 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DFC45B2980, 16 bytes long.
 Data: <02[&#196;&#223;           > 30 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DFC45B2F70, 16 bytes long.
 Data: < &#219;Z&#196;&#223;           > 80 DB 5A C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DFC45ADB80, 40 bytes long.
 Data: <p/[&#196;&#223;    ; &#198;&#223;   > 70 2F 5B C4 DF 01 00 00 10 3B 08 C6 DF 01 00 00 
{258} normal block at 0x000001DFC45B2AC0, 16 bytes long.
 Data: < 2[&#196;&#223;           > 10 32 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DFC45B2930, 16 bytes long.
 Data: <&#232;1[&#196;&#223;           > E8 31 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DFC45ACCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001DFC45B3060, 16 bytes long.
 Data: <&#192;1[&#196;&#223;           > C0 31 5B C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DFC45B31C0, 992 bytes long.
 Data: <`0[&#196;&#223;   &#240;&#204;Z&#196;&#223;   > 60 30 5B C4 DF 01 00 00 F0 CC 5A C4 DF 01 00 00 
{90} normal block at 0x000001DFC45ACC30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001DFC45A7770, 16 bytes long.
 Data: <&#160;&#225;Z&#196;&#223;           > A0 E1 5A C4 DF 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DFC45AE1A0, 40 bytes long.
 Data: <pwZ&#196;&#223;   0&#204;Z&#196;&#223;   > 70 77 5A C4 DF 01 00 00 30 CC 5A C4 DF 01 00 00 
{67} normal block at 0x000001DFC45A73B0, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DFC45A78B0, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DFC45A8030, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DFC45A7360, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DFC45A7FE0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DFC45A7540, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DFC45A7D10, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DFC45A76D0, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DFC45A7860, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DFC45A74F0, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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