Task 38608878

Name tnks2_A21_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND5519_0
Workunit 31562063
Created 14 Apr 2026, 19:12:23 UTC
Sent 14 Apr 2026, 19:12:38 UTC
Report deadline 19 Apr 2026, 19:12:38 UTC
Received 15 Apr 2026, 22:33:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 44 min 24 sec
CPU time 3 hours 25 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 589.56 MB
Peak swap size 12.82 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:49:29 (26436): wrapper (7.9.26016): starting
20:49:29 (26436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
20:49:31 (26436): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:49:31 (26436): 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:\Boinc\005\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:\Boinc\005\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
00:33:06 (26436): C:/Windows/system32/cmd.exe exited; CPU time 12336.234375
00:33:06 (26436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 412449397 bytes.
Dumping objects ->
{3835554} normal block at 0x000001F9869D4C40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x000001F9887467E0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001F988745B20, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x000001F988746240, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x000001F988746780, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x000001F9869D4A10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x000001F986A3A480, 140 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) : {3835465} normal block at 0x000001F9869CD740, 8 bytes long.
 Data: <  &#151;&#134;&#249;   > 00 00 97 86 F9 01 00 00 
{3834689} normal block at 0x000001F986A39B90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001F9869CD8D0, 8 bytes long.
 Data: <&#208;7u &#249;   > D0 37 75 88 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F9869C1510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F9869C23E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F9869D5890, 16 bytes long.
 Data: <&#184;g &#134;&#249;           > B8 67 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F9869D57A0, 16 bytes long.
 Data: < g &#134;&#249;           > 90 67 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F9869D1240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F9869D5750, 16 bytes long.
 Data: <hg &#134;&#249;           > 68 67 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F9869D5840, 16 bytes long.
 Data: <@g &#134;&#249;           > 40 67 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F9869D5660, 16 bytes long.
 Data: < g &#134;&#249;           > 18 67 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F9869D55C0, 16 bytes long.
 Data: <&#240;f &#134;&#249;           > F0 66 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F9869D4E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F9869D56B0, 16 bytes long.
 Data: <x&#242;&#155;&#134;&#249;           > 78 F2 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F9869D11E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F9869D62E0, 16 bytes long.
 Data: <P&#242;&#155;&#134;&#249;           > 50 F2 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F9869D6240, 16 bytes long.
 Data: <(&#242;&#155;&#134;&#249;           > 28 F2 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9869D5700, 16 bytes long.
 Data: < &#242;&#155;&#134;&#249;           > 00 F2 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F9869D54D0, 16 bytes long.
 Data: <&#216;&#241;&#155;&#134;&#249;           > D8 F1 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F9869D57F0, 16 bytes long.
 Data: <&#176;&#241;&#155;&#134;&#249;           > B0 F1 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F9869D5E30, 16 bytes long.
 Data: < &#241;&#155;&#134;&#249;           > 88 F1 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9869D10C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F9869D6380, 16 bytes long.
 Data: <`&#241;&#155;&#134;&#249;           > 60 F1 9B 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F9869BF160, 320 bytes long.
 Data: < c &#134;&#249;   &#192;  &#134;&#249;   > 80 63 9D 86 F9 01 00 00 C0 10 9D 86 F9 01 00 00 
{276} normal block at 0x000001F9869D5520, 16 bytes long.
 Data: <&#208;f &#134;&#249;           > D0 66 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F9869D5CA0, 16 bytes long.
 Data: <&#168;f &#134;&#249;           > A8 66 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F9869D0E80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F9869D5C00, 16 bytes long.
 Data: < f &#134;&#249;           > 80 66 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F9869D1300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F9869D5610, 16 bytes long.
 Data: <&#200;e &#134;&#249;           > C8 65 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F9869D5BB0, 16 bytes long.
 Data: <&#160;e &#134;&#249;           > A0 65 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F9869D6330, 16 bytes long.
 Data: <xe &#134;&#249;           > 78 65 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9869D5F70, 16 bytes long.
 Data: <Pe &#134;&#249;           > 50 65 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F9869D5E80, 16 bytes long.
 Data: <(e &#134;&#249;           > 28 65 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F9869D61A0, 16 bytes long.
 Data: < e &#134;&#249;           > 00 65 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F9869D6150, 16 bytes long.
 Data: <&#208;K &#134;&#249;           > D0 4B 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F9869D4BD0, 40 bytes long.
 Data: <Pa &#134;&#249;    J &#134;&#249;   > 50 61 9D 86 F9 01 00 00 10 4A 9D 86 F9 01 00 00 
{262} normal block at 0x000001F9869D6100, 16 bytes long.
 Data: <&#224;d &#134;&#249;           > E0 64 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F9869D5B60, 16 bytes long.
 Data: <&#184;d &#134;&#249;           > B8 64 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F9869D15A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F9869D5CF0, 16 bytes long.
 Data: < d &#134;&#249;           > 90 64 9D 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F9869D6490, 992 bytes long.
 Data: <&#240;\ &#134;&#249;   &#160;  &#134;&#249;   > F0 5C 9D 86 F9 01 00 00 A0 15 9D 86 F9 01 00 00 
{94} normal block at 0x000001F9869D0CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F9869CD0B0, 16 bytes long.
 Data: <&#176; &#156;&#134;&#249;           > B0 03 9C 86 F9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F9869C03B0, 40 bytes long.
 Data: <&#176;&#208;&#156;&#134;&#249;   &#160;  &#134;&#249;   > B0 D0 9C 86 F9 01 00 00 A0 0C 9D 86 F9 01 00 00 
{71} normal block at 0x000001F9869CD560, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F9869CD600, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F9869CDA60, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F9869CD100, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F9869CD510, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F9869CDB50, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F9869CD880, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F9869CD5B0, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F9869CD470, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F9869CDD80, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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