Task 38613148

Name tnks2_A15_A17_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9755_0
Workunit 31565675
Created 16 Apr 2026, 16:26:29 UTC
Sent 16 Apr 2026, 16:26:33 UTC
Report deadline 21 Apr 2026, 16:26:33 UTC
Received 17 Apr 2026, 11:04:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 3 hours 52 min 36 sec
CPU time 3 hours 21 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 560.07 MB
Peak swap size 12.93 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:11:25 (23076): wrapper (7.9.26016): starting
09:11:25 (23076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
09:11:26 (23076): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:11:26 (23076): 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\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:\BOINC\005\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
13:03:20 (23076): C:/Windows/system32/cmd.exe exited; CPU time 12109.015625
13:03:20 (23076): 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: 421769521 bytes.
Dumping objects ->
{3835246} normal block at 0x0000020777366510, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000002077912F850, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x000002077912EF50, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x000002077912F4F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x000002077912FE50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x00000207773660B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x00000207773AE650, 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) : {3835157} normal block at 0x000002077735DAE0, 8 bytes long.
 Data: <  .w    > 00 00 2E 77 07 02 00 00 
{3834543} normal block at 0x00000207773AECD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002077735D810, 8 bytes long.
 Data: < &#213;4w    > 00 D5 34 77 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000207773507B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020777351710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000207773655E0, 16 bytes long.
 Data: < ^6w            > 18 5E 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020777364910, 16 bytes long.
 Data: <&#240;]6w            > F0 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020777360A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000020777365310, 16 bytes long.
 Data: <&#200;]6w            > C8 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020777364D20, 16 bytes long.
 Data: <&#160;]6w            > A0 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020777365590, 16 bytes long.
 Data: <x]6w            > 78 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207773651D0, 16 bytes long.
 Data: <P]6w            > 50 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020777365FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000207773650E0, 16 bytes long.
 Data: <8 5w            > 38 05 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020777360D50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000020777364CD0, 16 bytes long.
 Data: <  5w            > 10 05 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020777365400, 16 bytes long.
 Data: <&#232; 5w            > E8 04 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020777364A50, 16 bytes long.
 Data: <&#192; 5w            > C0 04 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020777364B90, 16 bytes long.
 Data: <  5w            > 98 04 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020777365090, 16 bytes long.
 Data: <p 5w            > 70 04 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020777364870, 16 bytes long.
 Data: <H 5w            > 48 04 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020777360CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000020777365040, 16 bytes long.
 Data: <  5w            > 20 04 35 77 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020777350420, 320 bytes long.
 Data: <@P6w    &#240; 6w    > 40 50 36 77 07 02 00 00 F0 0C 36 77 07 02 00 00 
{266} normal block at 0x0000020777364780, 16 bytes long.
 Data: <0]6w            > 30 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207773652C0, 16 bytes long.
 Data: < ]6w            > 08 5D 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020777360570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000020777364B40, 16 bytes long.
 Data: <&#224;\6w            > E0 5C 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207773609F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000020777364730, 16 bytes long.
 Data: <(\6w            > 28 5C 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020777364AF0, 16 bytes long.
 Data: < \6w            > 00 5C 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020777365180, 16 bytes long.
 Data: <&#216;[6w            > D8 5B 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020777364FA0, 16 bytes long.
 Data: <&#176;[6w            > B0 5B 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000207773647D0, 16 bytes long.
 Data: < [6w            > 88 5B 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020777364FF0, 16 bytes long.
 Data: <`[6w            > 60 5B 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020777364820, 16 bytes long.
 Data: < &#226;4w            > 80 E2 34 77 07 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002077734E280, 40 bytes long.
 Data: < H6w    &#176;`6w    > 20 48 36 77 07 02 00 00 B0 60 36 77 07 02 00 00 
{252} normal block at 0x0000020777365220, 16 bytes long.
 Data: <@[6w            > 40 5B 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020777364F50, 16 bytes long.
 Data: < [6w            > 18 5B 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020777361050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000207773654A0, 16 bytes long.
 Data: <&#240;Z6w            > F0 5A 36 77 07 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000020777365AF0, 992 bytes long.
 Data: <&#160;T6w    P 6w    > A0 54 36 77 07 02 00 00 50 10 36 77 07 02 00 00 
{84} normal block at 0x0000020777360C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002077735D450, 16 bytes long.
 Data: <0&#218;4w            > 30 DA 34 77 07 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002077734DA30, 40 bytes long.
 Data: <P&#212;5w    0 6w    > 50 D4 35 77 07 02 00 00 30 0C 36 77 07 02 00 00 
{61} normal block at 0x000002077735D9F0, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002077735D5E0, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002077735D130, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002077735CE60, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002077735CDC0, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002077735D7C0, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002077735D950, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002077735DC20, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002077735CE10, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002077735D770, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra