Task 38639157

Name cdk8_A07_A08_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND2946_0
Workunit 31586788
Created 30 Apr 2026, 15:17:44 UTC
Sent 30 Apr 2026, 15:18:09 UTC
Report deadline 5 May 2026, 15:18:09 UTC
Received 10 May 2026, 23:36:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629186
Run time 5 hours 28 min 8 sec
CPU time 4 hours 48 min 2 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 31,246.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 991.20 MB
Peak swap size 7.34 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:18:07 (4844): wrapper (7.9.26016): starting
13:18:07 (4844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
13:18:09 (4844): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:18:09 (4844): 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\32\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\32\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
18:45:37 (4844): C:/Windows/system32/cmd.exe exited; CPU time 17282.609375
18:45:37 (4844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 354351543 bytes.
Dumping objects ->
{3835575} normal block at 0x0000024661DE4FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x0000024661DE4F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000024661DE4E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x0000024661DE4E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x0000024661DE4B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x0000024663AD87A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x0000024663AEE3C0, 104 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) : {3835486} normal block at 0x0000024661DDD9A0, 8 bytes long.
 Data: <  =bF   > 00 00 3D 62 46 02 00 00 
{3834698} normal block at 0x0000024663AEEB50, 104 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 0x0000024661DDD450, 8 bytes long.
 Data: <P&#215;&#220;aF   > 50 D7 DC 61 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024661DD1180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024661DD1A80, 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 0x0000024661DE5680, 16 bytes long.
 Data: <&#216;g&#222;aF           > D8 67 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024661DE6120, 16 bytes long.
 Data: <&#176;g&#222;aF           > B0 67 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024661DE12C0, 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 0x0000024661DE5CC0, 16 bytes long.
 Data: < g&#222;aF           > 88 67 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024661DE5AE0, 16 bytes long.
 Data: <`g&#222;aF           > 60 67 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024661DE54F0, 16 bytes long.
 Data: <8g&#222;aF           > 38 67 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024661DE5C20, 16 bytes long.
 Data: < g&#222;aF           > 10 67 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024661DE48E0, 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 0x0000024661DE5630, 16 bytes long.
 Data: < 	&#222;aF           > 08 09 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024661DE1020, 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 0x0000024661DE5900, 16 bytes long.
 Data: <&#224; &#222;aF           > E0 08 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024661DE63F0, 16 bytes long.
 Data: <&#184; &#222;aF           > B8 08 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024661DE5D60, 16 bytes long.
 Data: <  &#222;aF           > 90 08 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024661DE61C0, 16 bytes long.
 Data: <h &#222;aF           > 68 08 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024661DE58B0, 16 bytes long.
 Data: <@ &#222;aF           > 40 08 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024661DE5FE0, 16 bytes long.
 Data: <  &#222;aF           > 18 08 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024661DE0C00, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x0000024661DE5F90, 16 bytes long.
 Data: <&#240; &#222;aF           > F0 07 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024661DE07F0, 320 bytes long.
 Data: < _&#222;aF     &#222;aF   > 90 5F DE 61 46 02 00 00 00 0C DE 61 46 02 00 00 
{273} normal block at 0x0000024661DE5C70, 16 bytes long.
 Data: <&#240;f&#222;aF           > F0 66 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024661DE6440, 16 bytes long.
 Data: <&#200;f&#222;aF           > C8 66 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024661DE0BA0, 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 0x0000024661DE63A0, 16 bytes long.
 Data: <&#160;f&#222;aF           > A0 66 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024661DE0E40, 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 0x0000024661DE6350, 16 bytes long.
 Data: <&#232;e&#222;aF           > E8 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024661DE5B30, 16 bytes long.
 Data: <&#192;e&#222;aF           > C0 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024661DE6210, 16 bytes long.
 Data: < e&#222;aF           > 98 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024661DE55E0, 16 bytes long.
 Data: <pe&#222;aF           > 70 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024661DE5A90, 16 bytes long.
 Data: <He&#222;aF           > 48 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024661DE5860, 16 bytes long.
 Data: < e&#222;aF           > 20 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024661DE5590, 16 bytes long.
 Data: <&#240;K&#222;aF           > F0 4B DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024661DE4BF0, 40 bytes long.
 Data: < U&#222;aF   &#160;&#135;&#173;cF   > 90 55 DE 61 46 02 00 00 A0 87 AD 63 46 02 00 00 
{259} normal block at 0x0000024661DE5540, 16 bytes long.
 Data: < e&#222;aF           > 00 65 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024661DE56D0, 16 bytes long.
 Data: <&#216;d&#222;aF           > D8 64 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024661DE0B40, 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 0x0000024661DE62B0, 16 bytes long.
 Data: <&#176;d&#222;aF           > B0 64 DE 61 46 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024661DE64B0, 992 bytes long.
 Data: <&#176;b&#222;aF   @ &#222;aF   > B0 62 DE 61 46 02 00 00 40 0B DE 61 46 02 00 00 
{91} normal block at 0x0000024661DE1620, 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 0x0000024661DDD2C0, 16 bytes long.
 Data: < &#238;&#220;aF           > 90 EE DC 61 46 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024661DCEE90, 40 bytes long.
 Data: <&#192;&#210;&#221;aF     &#222;aF   > C0 D2 DD 61 46 02 00 00 20 16 DE 61 46 02 00 00 
{68} normal block at 0x0000024661DDDA40, 16 bytes long.
 Data: < &#234;&#155;&#177;&#246;           > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024661DDD130, 16 bytes long.
 Data: <@&#233;&#155;&#177;&#246;           > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024661DDD270, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024661DDD0E0, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024661DDDE00, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024661DDD9F0, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024661DDD310, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024661DDDF40, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024661DDDDB0, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024661DDDEF0, 16 bytes long.
 Data: < &#192;&#150;&#177;&#246;           > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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