Task 38635960

Name shp2_A07_A24_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND9690_1
Workunit 31583800
Created 28 Apr 2026, 20:59:37 UTC
Sent 28 Apr 2026, 20:59:40 UTC
Report deadline 3 May 2026, 20:59:40 UTC
Received 29 Apr 2026, 16:45:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 11 hours 59 min 48 sec
CPU time 11 hours 43 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 944.73 MB
Peak swap size 8.81 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:45:34 (35104): wrapper (7.9.26016): starting
22:45:34 (35104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
22:45:38 (35104): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:45:38 (35104): 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\16\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\16\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
10:43:54 (35104): C:/Windows/system32/cmd.exe exited; CPU time 42219.359375
10:43:54 (35104): 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: 979043519 bytes.
Dumping objects ->
{3835481} normal block at 0x00000257797C9B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000257797C9AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000257797CA3E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x00000257797CA4C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x00000257797C9DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000002577B41BB40, 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) : {3835393} normal block at 0x000002577979D880, 8 bytes long.
 Data: <  &#182;yW   > 00 00 B6 79 57 02 00 00 
{3833959} normal block at 0x000002577979D790, 8 bytes long.
 Data: <&#208;&#218;xyW   > D0 DA 78 79 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000257797908C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025779792200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000257797A5AE0, 16 bytes long.
 Data: < gzyW           > 88 67 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000257797A63F0, 16 bytes long.
 Data: <`gzyW           > 60 67 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000257797A0FD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000257797A63A0, 16 bytes long.
 Data: <8gzyW           > 38 67 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000257797A6030, 16 bytes long.
 Data: < gzyW           > 10 67 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000257797A5900, 16 bytes long.
 Data: <&#232;fzyW           > E8 66 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000257797A6260, 16 bytes long.
 Data: <&#192;fzyW           > C0 66 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000257797A06A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000257797A5860, 16 bytes long.
 Data: <H&#253;xyW           > 48 FD 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000257797A1510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000257797A5F90, 16 bytes long.
 Data: < &#253;xyW           > 20 FD 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000257797A5F40, 16 bytes long.
 Data: <&#248;&#252;xyW           > F8 FC 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000257797A5EF0, 16 bytes long.
 Data: <&#208;&#252;xyW           > D0 FC 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000257797A6210, 16 bytes long.
 Data: <&#168;&#252;xyW           > A8 FC 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000257797A6170, 16 bytes long.
 Data: < &#252;xyW           > 80 FC 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000257797A61C0, 16 bytes long.
 Data: <X&#252;xyW           > 58 FC 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000257797A1270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000257797A6350, 16 bytes long.
 Data: <0&#252;xyW           > 30 FC 78 79 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002577978FC30, 320 bytes long.
 Data: <PczyW   p zyW   > 50 63 7A 79 57 02 00 00 70 12 7A 79 57 02 00 00 
{275} normal block at 0x00000257797A58B0, 16 bytes long.
 Data: <&#160;fzyW           > A0 66 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000257797A5FE0, 16 bytes long.
 Data: <xfzyW           > 78 66 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000257797A17B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000257797A54F0, 16 bytes long.
 Data: <PfzyW           > 50 66 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000257797A1750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000257797A6120, 16 bytes long.
 Data: < ezyW           > 98 65 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000257797A5EA0, 16 bytes long.
 Data: <pezyW           > 70 65 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000257797A5A90, 16 bytes long.
 Data: <HezyW           > 48 65 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000257797A62B0, 16 bytes long.
 Data: < ezyW           > 20 65 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000257797A5810, 16 bytes long.
 Data: <&#248;dzyW           > F8 64 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000257797A5A40, 16 bytes long.
 Data: <&#208;dzyW           > D0 64 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000257797A59F0, 16 bytes long.
 Data: <&#208; zyW           > D0 08 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000257797A08D0, 40 bytes long.
 Data: <&#240;YzyW   @&#187;A{W   > F0 59 7A 79 57 02 00 00 40 BB 41 7B 57 02 00 00 
{261} normal block at 0x00000257797A5DB0, 16 bytes long.
 Data: <&#176;dzyW           > B0 64 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000257797A55E0, 16 bytes long.
 Data: < dzyW           > 88 64 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000257797A11B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000257797A59A0, 16 bytes long.
 Data: <`dzyW           > 60 64 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000257797A6460, 992 bytes long.
 Data: <&#160;YzyW   &#176; zyW   > A0 59 7A 79 57 02 00 00 B0 11 7A 79 57 02 00 00 
{93} normal block at 0x00000257797A1450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002577979D830, 16 bytes long.
 Data: <&#176;	zyW           > B0 09 7A 79 57 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000257797A09B0, 40 bytes long.
 Data: <0&#216;yyW   P zyW   > 30 D8 79 79 57 02 00 00 50 14 7A 79 57 02 00 00 
{70} normal block at 0x000002577979DB00, 16 bytes long.
 Data: < &#234;4 &#246;           > 80 EA 34 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002577979D6A0, 16 bytes long.
 Data: <@&#233;4 &#246;           > 40 E9 34 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002577979D510, 16 bytes long.
 Data: <&#248;W1 &#246;           > F8 57 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002577979D600, 16 bytes long.
 Data: <&#216;W1 &#246;           > D8 57 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002577979D6F0, 16 bytes long.
 Data: <P 1 &#246;           > 50 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002577979DD30, 16 bytes long.
 Data: <0 1 &#246;           > 30 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002577979D7E0, 16 bytes long.
 Data: <&#224; 1 &#246;           > E0 02 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002577979D380, 16 bytes long.
 Data: <  1 &#246;           > 10 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002577979DB50, 16 bytes long.
 Data: <p 1 &#246;           > 70 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002577979D330, 16 bytes long.
 Data: < &#192;/ &#246;           > 18 C0 2F 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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