Task 38626264

Name MCL1_RE_A24_A32_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND8934_0
Workunit 31576371
Created 24 Apr 2026, 9:06:44 UTC
Sent 24 Apr 2026, 9:07:13 UTC
Report deadline 29 Apr 2026, 9:07:13 UTC
Received 24 Apr 2026, 20:13:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 39 min 55 sec
CPU time 3 hours 39 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 549.98 MB
Peak swap size 24.69 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:48:10 (24860): wrapper (7.9.26016): starting
18:48:10 (24860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
18:48:11 (24860): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:48:11 (24860): 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\3\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\3\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
22:13:12 (24860): C:/Windows/system32/cmd.exe exited; CPU time 13195.062500
22:13:12 (24860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 170914896 bytes.
Dumping objects ->
{3835556} normal block at 0x000001A389DDA2C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001A389DDA3A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001A389DB5520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x000001A389DB5050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001A389DB5750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x000001A38BC94480, 64 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 0x000001A38BCAD340, 85 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) : {3835467} normal block at 0x000001A389DAE1C0, 8 bytes long.
 Data: <  &#216;&#137;&#163;   > 00 00 D8 89 A3 01 00 00 
{3834685} normal block at 0x000001A38BCAD2A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001A389DADD60, 8 bytes long.
 Data: < E&#210;&#139;&#163;   > 90 45 D2 8B A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A389DA1570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A389DA1F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001A389DB67B0, 16 bytes long.
 Data: <Hk&#219;&#137;&#163;           > 48 6B DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A389DB5AE0, 16 bytes long.
 Data: < k&#219;&#137;&#163;           > 20 6B DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A389DB0F80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001A389DB66C0, 16 bytes long.
 Data: <&#248;j&#219;&#137;&#163;           > F8 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A389DB61C0, 16 bytes long.
 Data: <&#208;j&#219;&#137;&#163;           > D0 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A389DB6080, 16 bytes long.
 Data: <&#168;j&#219;&#137;&#163;           > A8 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A389DB65D0, 16 bytes long.
 Data: < j&#219;&#137;&#163;           > 80 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A389DB5210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001A389DB5E50, 16 bytes long.
 Data: <8 &#218;&#137;&#163;           > 38 0A DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A389DB1100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001A389DB6530, 16 bytes long.
 Data: <  &#218;&#137;&#163;           > 10 0A DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A389DB6030, 16 bytes long.
 Data: <&#232;	&#218;&#137;&#163;           > E8 09 DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A389DB5D60, 16 bytes long.
 Data: <&#192;	&#218;&#137;&#163;           > C0 09 DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A389DB5FE0, 16 bytes long.
 Data: < 	&#218;&#137;&#163;           > 98 09 DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A389DB6440, 16 bytes long.
 Data: <p	&#218;&#137;&#163;           > 70 09 DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A389DB5E00, 16 bytes long.
 Data: <H	&#218;&#137;&#163;           > 48 09 DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A389DB1700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001A389DB6260, 16 bytes long.
 Data: < 	&#218;&#137;&#163;           > 20 09 DA 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A389DA0920, 320 bytes long.
 Data: <`b&#219;&#137;&#163;     &#219;&#137;&#163;   > 60 62 DB 89 A3 01 00 00 00 17 DB 89 A3 01 00 00 
{273} normal block at 0x000001A389DB5B80, 16 bytes long.
 Data: <`j&#219;&#137;&#163;           > 60 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A389DB63F0, 16 bytes long.
 Data: <8j&#219;&#137;&#163;           > 38 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A389DB1460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001A389DB5C70, 16 bytes long.
 Data: < j&#219;&#137;&#163;           > 10 6A DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A389DB1820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001A389DB6580, 16 bytes long.
 Data: <Xi&#219;&#137;&#163;           > 58 69 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A389DB6210, 16 bytes long.
 Data: <0i&#219;&#137;&#163;           > 30 69 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A389DB6300, 16 bytes long.
 Data: < i&#219;&#137;&#163;           > 08 69 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A389DB64E0, 16 bytes long.
 Data: <&#224;h&#219;&#137;&#163;           > E0 68 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A389DB6760, 16 bytes long.
 Data: <&#184;h&#219;&#137;&#163;           > B8 68 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A389DB5A90, 16 bytes long.
 Data: < h&#219;&#137;&#163;           > 90 68 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A389DB6670, 16 bytes long.
 Data: < U&#219;&#137;&#163;           > 90 55 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A389DB5590, 40 bytes long.
 Data: <pf&#219;&#137;&#163;    D&#201;&#139;&#163;   > 70 66 DB 89 A3 01 00 00 80 44 C9 8B A3 01 00 00 
{259} normal block at 0x000001A389DB5F90, 16 bytes long.
 Data: <ph&#219;&#137;&#163;           > 70 68 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A389DB5D10, 16 bytes long.
 Data: <Hh&#219;&#137;&#163;           > 48 68 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A389DB1220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001A389DB6620, 16 bytes long.
 Data: < h&#219;&#137;&#163;           > 20 68 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A389DB6820, 992 bytes long.
 Data: < f&#219;&#137;&#163;     &#219;&#137;&#163;   > 20 66 DB 89 A3 01 00 00 20 12 DB 89 A3 01 00 00 
{91} normal block at 0x000001A389DB12E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001A389DADEF0, 16 bytes long.
 Data: < R&#219;&#137;&#163;           > 80 52 DB 89 A3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A389DB5280, 40 bytes long.
 Data: <&#240;&#222;&#218;&#137;&#163;   &#224; &#219;&#137;&#163;   > F0 DE DA 89 A3 01 00 00 E0 12 DB 89 A3 01 00 00 
{68} normal block at 0x000001A389DAD400, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A389DADEA0, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A389DAD8B0, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A389DADDB0, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A389DAE0D0, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A389DAD5E0, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A389DAD310, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A389DADCC0, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A389DAD3B0, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A389DAD360, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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