Task 38620375

Name p38_2_A27_A25_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND0183_1
Workunit 31571580
Created 19 Apr 2026, 8:05:49 UTC
Sent 19 Apr 2026, 8:05:51 UTC
Report deadline 24 Apr 2026, 8:05:51 UTC
Received 19 Apr 2026, 13:11:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 3 hours 2 min 58 sec
CPU time 3 hours 2 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.58 MB
Peak swap size 8.52 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:09:06 (26772): wrapper (7.9.26016): starting
12:09:06 (26772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
12:09:07 (26772): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:09:07 (26772): 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
15:11:19 (26772): C:/Windows/system32/cmd.exe exited; CPU time 10937.828125
15:11:19 (26772): 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: 168833183 bytes.
Dumping objects ->
{3835243} normal block at 0x000001B513516460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001B513515AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001B513515C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x000001B513516540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001B513515CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x000001B51351C980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000001B51357E120, 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) : {3835154} normal block at 0x000001B51179DE00, 8 bytes long.
 Data: <  u &#181;   > 00 00 75 11 B5 01 00 00 
{3834547} normal block at 0x000001B51357EC20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001B51179DB30, 8 bytes long.
 Data: <P&#228;< &#181;   > 50 E4 3C 13 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B5117911B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B511791E40, 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 0x000001B5117A6530, 16 bytes long.
 Data: <Hkz &#181;           > 48 6B 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B5117A6490, 16 bytes long.
 Data: < kz &#181;           > 20 6B 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B5117A1A00, 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 0x000001B5117A5B30, 16 bytes long.
 Data: <&#248;jz &#181;           > F8 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B5117A63A0, 16 bytes long.
 Data: <&#208;jz &#181;           > D0 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B5117A6260, 16 bytes long.
 Data: <&#168;jz &#181;           > A8 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B5117A6210, 16 bytes long.
 Data: < jz &#181;           > 80 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B5117A4470, 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 0x000001B5117A6350, 16 bytes long.
 Data: <x&#253;x &#181;           > 78 FD 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B5117A18E0, 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 0x000001B5117A59F0, 16 bytes long.
 Data: <P&#253;x &#181;           > 50 FD 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B5117A6440, 16 bytes long.
 Data: <(&#253;x &#181;           > 28 FD 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5117A6760, 16 bytes long.
 Data: < &#253;x &#181;           > 00 FD 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B5117A6080, 16 bytes long.
 Data: <&#216;&#252;x &#181;           > D8 FC 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B5117A61C0, 16 bytes long.
 Data: <&#176;&#252;x &#181;           > B0 FC 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B5117A6300, 16 bytes long.
 Data: < &#252;x &#181;           > 88 FC 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B5117A1760, 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 0x000001B5117A5BD0, 16 bytes long.
 Data: <`&#252;x &#181;           > 60 FC 78 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B51178FC60, 320 bytes long.
 Data: <&#208;[z &#181;   ` z &#181;   > D0 5B 7A 11 B5 01 00 00 60 17 7A 11 B5 01 00 00 
{277} normal block at 0x000001B5117A5F40, 16 bytes long.
 Data: <`jz &#181;           > 60 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B5117A66C0, 16 bytes long.
 Data: <8jz &#181;           > 38 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5117A0F80, 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 0x000001B5117A67B0, 16 bytes long.
 Data: < jz &#181;           > 10 6A 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B5117A1640, 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 0x000001B5117A63F0, 16 bytes long.
 Data: <Xiz &#181;           > 58 69 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B5117A59A0, 16 bytes long.
 Data: <0iz &#181;           > 30 69 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B5117A5EF0, 16 bytes long.
 Data: < iz &#181;           > 08 69 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B5117A5950, 16 bytes long.
 Data: <&#224;hz &#181;           > E0 68 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B5117A5EA0, 16 bytes long.
 Data: <&#184;hz &#181;           > B8 68 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B5117A5AE0, 16 bytes long.
 Data: < hz &#181;           > 90 68 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B5117A5E00, 16 bytes long.
 Data: < Dz &#181;           > 00 44 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5117A4400, 40 bytes long.
 Data: < ^z &#181;    &#201;Q &#181;   > 00 5E 7A 11 B5 01 00 00 80 C9 51 13 B5 01 00 00 
{263} normal block at 0x000001B5117A5C20, 16 bytes long.
 Data: <phz &#181;           > 70 68 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5117A5860, 16 bytes long.
 Data: <Hhz &#181;           > 48 68 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5117A0EC0, 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 0x000001B5117A5A40, 16 bytes long.
 Data: < hz &#181;           > 20 68 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B5117A6820, 992 bytes long.
 Data: <@Zz &#181;   &#192; z &#181;   > 40 5A 7A 11 B5 01 00 00 C0 0E 7A 11 B5 01 00 00 
{95} normal block at 0x000001B5117A1940, 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 0x000001B51179D180, 16 bytes long.
 Data: < Cz &#181;           > 90 43 7A 11 B5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B5117A4390, 40 bytes long.
 Data: < &#209;y &#181;   @ z &#181;   > 80 D1 79 11 B5 01 00 00 40 19 7A 11 B5 01 00 00 
{72} normal block at 0x000001B51179DDB0, 16 bytes long.
 Data: < &#234;&#162; &#246;           > 80 EA A2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B51179D5E0, 16 bytes long.
 Data: <@&#233;&#162; &#246;           > 40 E9 A2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B51179D540, 16 bytes long.
 Data: <&#248;W&#159; &#246;           > F8 57 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B51179D680, 16 bytes long.
 Data: <&#216;W&#159; &#246;           > D8 57 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B51179D950, 16 bytes long.
 Data: <P &#159; &#246;           > 50 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B51179DE50, 16 bytes long.
 Data: <0 &#159; &#246;           > 30 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B51179DD10, 16 bytes long.
 Data: <&#224; &#159; &#246;           > E0 02 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B51179DFE0, 16 bytes long.
 Data: <  &#159; &#246;           > 10 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B51179D450, 16 bytes long.
 Data: <p &#159; &#246;           > 70 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B51179D220, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 9D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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