Task 38618277

Name p38_2_A02_A08_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND3452_0
Workunit 31569796
Created 18 Apr 2026, 11:25:26 UTC
Sent 18 Apr 2026, 11:25:31 UTC
Report deadline 23 Apr 2026, 11:25:31 UTC
Received 18 Apr 2026, 21:15:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 39 min 16 sec
CPU time 4 hours 38 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.35 MB
Peak swap size 6.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:36:07 (32640): wrapper (7.9.26016): starting
11:36:07 (32640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
11:36:08 (32640): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:36:08 (32640): 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
16:14:43 (32640): C:/Windows/system32/cmd.exe exited; CPU time 16718.781250
16:14:43 (32640): 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: 322162489 bytes.
Dumping objects ->
{3835570} normal block at 0x0000013FE8AC0E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000013FE8AC1100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000013FE8AC0D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000013FE8AC0B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000013FE8AC1090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000013FE8BBA9C0, 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) : {3835482} normal block at 0x0000013FE6E1C630, 8 bytes long.
 Data: <  /&#231;?   > 00 00 2F E7 3F 01 00 00 
{3833973} normal block at 0x0000013FE6E1BE60, 8 bytes long.
 Data: <&#224;r&#193;&#232;?   > E0 72 C1 E8 3F 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000013FE6E13070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000013FE6E10AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000013FE6E29000, 16 bytes long.
 Data: <&#200;&#149;&#226;&#230;?           > C8 95 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000013FE6E28C90, 16 bytes long.
 Data: <&#160;&#149;&#226;&#230;?           > A0 95 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000013FE6E21890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000013FE6E28CE0, 16 bytes long.
 Data: <x&#149;&#226;&#230;?           > 78 95 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013FE6E288D0, 16 bytes long.
 Data: <P&#149;&#226;&#230;?           > 50 95 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013FE6E28BF0, 16 bytes long.
 Data: <(&#149;&#226;&#230;?           > 28 95 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013FE6E283D0, 16 bytes long.
 Data: < &#149;&#226;&#230;?           > 00 95 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013FE6E223E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000013FE6E28EC0, 16 bytes long.
 Data: <&#168;&#209;&#224;&#230;?           > A8 D1 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013FE6E21710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000013FE6E28880, 16 bytes long.
 Data: < &#209;&#224;&#230;?           > 80 D1 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013FE6E284C0, 16 bytes long.
 Data: <X&#209;&#224;&#230;?           > 58 D1 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013FE6E28BA0, 16 bytes long.
 Data: <0&#209;&#224;&#230;?           > 30 D1 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013FE6E28A60, 16 bytes long.
 Data: < &#209;&#224;&#230;?           > 08 D1 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013FE6E28470, 16 bytes long.
 Data: <&#224;&#208;&#224;&#230;?           > E0 D0 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013FE6E28830, 16 bytes long.
 Data: <&#184;&#208;&#224;&#230;?           > B8 D0 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013FE6E21410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000013FE6E287E0, 16 bytes long.
 Data: < &#208;&#224;&#230;?           > 90 D0 E0 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013FE6E0D090, 320 bytes long.
 Data: <&#224;&#135;&#226;&#230;?     &#226;&#230;?   > E0 87 E2 E6 3F 01 00 00 10 14 E2 E6 3F 01 00 00 
{282} normal block at 0x0000013FE6E28790, 16 bytes long.
 Data: <&#224;&#148;&#226;&#230;?           > E0 94 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013FE6E28740, 16 bytes long.
 Data: <&#184;&#148;&#226;&#230;?           > B8 94 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013FE6E21F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000013FE6E28B50, 16 bytes long.
 Data: < &#148;&#226;&#230;?           > 90 94 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013FE6E21D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000013FE6E286A0, 16 bytes long.
 Data: <&#216;&#147;&#226;&#230;?           > D8 93 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013FE6E28FB0, 16 bytes long.
 Data: <&#176;&#147;&#226;&#230;?           > B0 93 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013FE6E291E0, 16 bytes long.
 Data: < &#147;&#226;&#230;?           > 88 93 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013FE6E28B00, 16 bytes long.
 Data: <`&#147;&#226;&#230;?           > 60 93 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013FE6E28AB0, 16 bytes long.
 Data: <8&#147;&#226;&#230;?           > 38 93 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013FE6E28E20, 16 bytes long.
 Data: < &#147;&#226;&#230;?           > 10 93 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013FE6E28A10, 16 bytes long.
 Data: <P$&#226;&#230;?           > 50 24 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013FE6E22450, 40 bytes long.
 Data: < &#138;&#226;&#230;?   &#192;&#169;&#187;&#232;?   > 10 8A E2 E6 3F 01 00 00 C0 A9 BB E8 3F 01 00 00 
{268} normal block at 0x0000013FE6E290F0, 16 bytes long.
 Data: <&#240;&#146;&#226;&#230;?           > F0 92 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013FE6E286F0, 16 bytes long.
 Data: <&#200;&#146;&#226;&#230;?           > C8 92 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013FE6E21170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000013FE6E28420, 16 bytes long.
 Data: <&#160;&#146;&#226;&#230;?           > A0 92 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013FE6E292A0, 992 bytes long.
 Data: < &#132;&#226;&#230;?   p &#226;&#230;?   > 20 84 E2 E6 3F 01 00 00 70 11 E2 E6 3F 01 00 00 
{100} normal block at 0x0000013FE6E21590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000013FE6E1C950, 16 bytes long.
 Data: < #&#226;&#230;?           > 00 23 E2 E6 3F 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000013FE6E22300, 40 bytes long.
 Data: <P&#201;&#225;&#230;?     &#226;&#230;?   > 50 C9 E1 E6 3F 01 00 00 90 15 E2 E6 3F 01 00 00 
{77} normal block at 0x0000013FE6E1BDC0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000013FE6E1C7C0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000013FE6E1C5E0, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000013FE6E1C900, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000013FE6E1CA40, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013FE6E1C720, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013FE6E1C1D0, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013FE6E1BD70, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013FE6E1BD20, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013FE6E1BFF0, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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