Task 38624300

Name tnks2_A04_A09_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND0848_3
Workunit 31566561
Created 22 Apr 2026, 18:28:20 UTC
Sent 22 Apr 2026, 18:28:25 UTC
Report deadline 27 Apr 2026, 18:28:25 UTC
Received 22 Apr 2026, 20:32:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 54 min 57 sec
CPU time 1 hours 44 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 570.22 MB
Peak swap size 9.75 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:37:35 (13728): wrapper (7.9.26016): starting
14:37:35 (13728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A09_0.pdb
QB_A04_A09_0.xml
QB_A04_A09.inpcrd
QB_A04_A09_input.yaml
QB_A04_A09.pdb
QB_A04_A09.prmtop
QB_A04_A09_sys.xml
run.bat
run.sh
14:37:36 (13728): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:37:36 (13728): 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\43\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\43\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
16:31:57 (13728): C:/Windows/system32/cmd.exe exited; CPU time 6296.390625
16:31:57 (13728): 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: 139539373 bytes.
Dumping objects ->
{3835535} normal block at 0x000002CE7C8D6750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000002CE7C8D6670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002CE7C8D6600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835502} normal block at 0x000002CE7C8D66E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000002CE7C8D6C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835460} normal block at 0x000002CE7E584910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000002CE7E59F6B0, 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) : {3835446} normal block at 0x000002CE7C8CD6A0, 8 bytes long.
 Data: <  &#203;|&#206;   > 00 00 CB 7C CE 02 00 00 
{3834673} normal block at 0x000002CE7E59F130, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002CE7C8CD8D0, 8 bytes long.
 Data: < F |&#206;   > 20 46 8D 7C CE 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002CE7C8C1BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CE7C8BEFF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002CE7C8D5CD0, 16 bytes long.
 Data: <&#184;d |&#206;           > B8 64 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CE7C8D4FB0, 16 bytes long.
 Data: < d |&#206;           > 90 64 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CE7C8D0270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002CE7C8D5640, 16 bytes long.
 Data: <hd |&#206;           > 68 64 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CE7C8D4F60, 16 bytes long.
 Data: <@d |&#206;           > 40 64 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CE7C8D5370, 16 bytes long.
 Data: < d |&#206;           > 18 64 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CE7C8D58C0, 16 bytes long.
 Data: <&#240;c |&#206;           > F0 63 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CE7C8D6AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002CE7C8D5140, 16 bytes long.
 Data: <  &#140;|&#206;           > 88 0B 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CE7C8D0150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002CE7C8D5690, 16 bytes long.
 Data: <` &#140;|&#206;           > 60 0B 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CE7C8D5460, 16 bytes long.
 Data: <8 &#140;|&#206;           > 38 0B 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CE7C8D50A0, 16 bytes long.
 Data: <  &#140;|&#206;           > 10 0B 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CE7C8D5550, 16 bytes long.
 Data: <&#232; &#140;|&#206;           > E8 0A 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CE7C8D55F0, 16 bytes long.
 Data: <&#192; &#140;|&#206;           > C0 0A 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CE7C8D5AF0, 16 bytes long.
 Data: <  &#140;|&#206;           > 98 0A 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CE7C8CFD90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002CE7C8D5050, 16 bytes long.
 Data: <p &#140;|&#206;           > 70 0A 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CE7C8C0A70, 320 bytes long.
 Data: <PP |&#206;    &#253;&#140;|&#206;   > 50 50 8D 7C CE 02 00 00 90 FD 8C 7C CE 02 00 00 
{271} normal block at 0x000002CE7C8D4F10, 16 bytes long.
 Data: <&#208;c |&#206;           > D0 63 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CE7C8D5A50, 16 bytes long.
 Data: <&#168;c |&#206;           > A8 63 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CE7C8D0090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002CE7C8D57D0, 16 bytes long.
 Data: < c |&#206;           > 80 63 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CE7C8CFD30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002CE7C8D55A0, 16 bytes long.
 Data: <&#200;b |&#206;           > C8 62 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CE7C8D5230, 16 bytes long.
 Data: <&#160;b |&#206;           > A0 62 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CE7C8D51E0, 16 bytes long.
 Data: <xb |&#206;           > 78 62 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CE7C8D5500, 16 bytes long.
 Data: <Pb |&#206;           > 50 62 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CE7C8D4EC0, 16 bytes long.
 Data: <(b |&#206;           > 28 62 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CE7C8D52D0, 16 bytes long.
 Data: < b |&#206;           > 00 62 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CE7C8D4E70, 16 bytes long.
 Data: <0 &#140;|&#206;           > 30 0E 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CE7C8C0E30, 40 bytes long.
 Data: <pN |&#206;    IX~&#206;   > 70 4E 8D 7C CE 02 00 00 10 49 58 7E CE 02 00 00 
{257} normal block at 0x000002CE7C8D5910, 16 bytes long.
 Data: <&#224;a |&#206;           > E0 61 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CE7C8D5AA0, 16 bytes long.
 Data: <&#184;a |&#206;           > B8 61 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CE7C8D00F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002CE7C8D5410, 16 bytes long.
 Data: < a |&#206;           > 90 61 8D 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CE7C8D6190, 992 bytes long.
 Data: < T |&#206;   &#240;  |&#206;   > 10 54 8D 7C CE 02 00 00 F0 00 8D 7C CE 02 00 00 
{89} normal block at 0x000002CE7C8CFFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002CE7C8CD9C0, 16 bytes long.
 Data: <p &#140;|&#206;           > 70 16 8C 7C CE 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002CE7C8C1670, 40 bytes long.
 Data: <&#192;&#217;&#140;|&#206;   &#208;&#255;&#140;|&#206;   > C0 D9 8C 7C CE 02 00 00 D0 FF 8C 7C CE 02 00 00 
{66} normal block at 0x000002CE7C8CD600, 16 bytes long.
 Data: < &#234;YS&#247;           > 80 EA 59 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CE7C8CD5B0, 16 bytes long.
 Data: <@&#233;YS&#247;           > 40 E9 59 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CE7C8CD650, 16 bytes long.
 Data: <&#248;WVS&#247;           > F8 57 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CE7C8CD560, 16 bytes long.
 Data: <&#216;WVS&#247;           > D8 57 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CE7C8CD510, 16 bytes long.
 Data: <P VS&#247;           > 50 04 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CE7C8CD970, 16 bytes long.
 Data: <0 VS&#247;           > 30 04 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CE7C8CE0F0, 16 bytes long.
 Data: <&#224; VS&#247;           > E0 02 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CE7C8CD420, 16 bytes long.
 Data: <  VS&#247;           > 10 04 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CE7C8CE050, 16 bytes long.
 Data: <p VS&#247;           > 70 04 56 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CE7C8CE000, 16 bytes long.
 Data: < &#192;TS&#247;           > 18 C0 54 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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