Task 38601920

Name	p38_A04_A29_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND3436_2
Workunit	31556398
Created	9 Apr 2026, 19:17:21 UTC
Sent	9 Apr 2026, 19:17:41 UTC
Report deadline	14 Apr 2026, 19:17:41 UTC
Received	9 Apr 2026, 22:33:42 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	604231
Run time	2 hours 40 min 41 sec
CPU time	2 hours 40 min 41 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	82,585.64 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	731.60 MB
Peak swap size	13.19 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:53:35 (8560): wrapper (7.9.26016): starting
14:53:35 (8560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
14:53:36 (8560): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:53:36 (8560): 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 'M:\BOINC\slots\2\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 'M:\BOINC\slots\2\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:30:19 (8560): C:/Windows/system32/cmd.exe exited; CPU time 9641.703125
17:30:19 (8560): 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: 179591509 bytes.
Dumping objects ->
{3835623} normal block at 0x0000015B46985080, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835612} normal block at 0x0000015B48731370, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835601} normal block at 0x0000015B487320F0, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835590} normal block at 0x0000015B487311F0, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835579} normal block at 0x0000015B48731070, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835548} normal block at 0x0000015B46985160, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835537} normal block at 0x0000015B469E9BB0, 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) : {3835534} normal block at 0x0000015B4697D500, 8 bytes long.
 Data: <  &#242;F[   > 00 00 F2 46 5B 01 00 00 
{3834734} normal block at 0x0000015B469EA640, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000015B4697DEB0, 8 bytes long.
 Data: <p&#235;_H[   > 70 EB 5F 48 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015B46971070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015B46971B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000015B46985B50, 16 bytes long.
 Data: < k F[           > 18 6B 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015B46985920, 16 bytes long.
 Data: <&#240;j F[           > F0 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015B4697F850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000015B46985BF0, 16 bytes long.
 Data: <&#200;j F[           > C8 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015B46986550, 16 bytes long.
 Data: <&#160;j F[           > A0 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015B46985880, 16 bytes long.
 Data: <xj F[           > 78 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015B46986410, 16 bytes long.
 Data: <Pj F[           > 50 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015B46985320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000015B46986370, 16 bytes long.
 Data: < &#244;&#150;F[           > 18 F4 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B46980150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000015B46986780, 16 bytes long.
 Data: <&#240;&#243;&#150;F[           > F0 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B46986730, 16 bytes long.
 Data: <&#200;&#243;&#150;F[           > C8 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B46986640, 16 bytes long.
 Data: <&#160;&#243;&#150;F[           > A0 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B469862D0, 16 bytes long.
 Data: <x&#243;&#150;F[           > 78 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015B46985E70, 16 bytes long.
 Data: <P&#243;&#150;F[           > 50 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B46986280, 16 bytes long.
 Data: <(&#243;&#150;F[           > 28 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015B4697F970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000015B469866E0, 16 bytes long.
 Data: < &#243;&#150;F[           > 00 F3 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B4696F300, 320 bytes long.
 Data: <&#224;f F[   p&#249;&#151;F[   > E0 66 98 46 5B 01 00 00 70 F9 97 46 5B 01 00 00 
{277} normal block at 0x0000015B46985DD0, 16 bytes long.
 Data: <0j F[           > 30 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B469860A0, 16 bytes long.
 Data: < j F[           > 08 6A 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015B469801B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000015B46986320, 16 bytes long.
 Data: <&#224;i F[           > E0 69 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B4697FCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000015B46985FB0, 16 bytes long.
 Data: <(i F[           > 28 69 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B46985D30, 16 bytes long.
 Data: < i F[           > 00 69 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015B46985F10, 16 bytes long.
 Data: <&#216;h F[           > D8 68 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015B46985A10, 16 bytes long.
 Data: <&#176;h F[           > B0 68 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B469858D0, 16 bytes long.
 Data: < h F[           > 88 68 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B46986690, 16 bytes long.
 Data: <`h F[           > 60 68 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B46985970, 16 bytes long.
 Data: < L F[           > 90 4C 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015B46984C90, 40 bytes long.
 Data: <pY F[   `Q F[   > 70 59 98 46 5B 01 00 00 60 51 98 46 5B 01 00 00 
{263} normal block at 0x0000015B46986050, 16 bytes long.
 Data: <@h F[           > 40 68 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B46985C90, 16 bytes long.
 Data: < h F[           > 18 68 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015B4697FDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000015B469865F0, 16 bytes long.
 Data: <&#240;g F[           > F0 67 98 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015B469867F0, 992 bytes long.
 Data: <&#240;e F[   &#240;&#253;&#151;F[   > F0 65 98 46 5B 01 00 00 F0 FD 97 46 5B 01 00 00 
{95} normal block at 0x0000015B4697F910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000015B4697D550, 16 bytes long.
 Data: < &#240;&#150;F[           > 00 F0 96 46 5B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000015B4696F000, 40 bytes long.
 Data: <P&#213;&#151;F[    &#249;&#151;F[   > 50 D5 97 46 5B 01 00 00 10 F9 97 46 5B 01 00 00 
{72} normal block at 0x0000015B4697D4B0, 16 bytes long.
 Data: < &#234;{L&#246;           > 80 EA 7B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015B4697E270, 16 bytes long.
 Data: <@&#233;{L&#246;           > 40 E9 7B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015B4697E040, 16 bytes long.
 Data: <&#248;WxL&#246;           > F8 57 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015B4697DDC0, 16 bytes long.
 Data: <&#216;WxL&#246;           > D8 57 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015B4697E180, 16 bytes long.
 Data: <P xL&#246;           > 50 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015B4697DF50, 16 bytes long.
 Data: <0 xL&#246;           > 30 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015B4697D460, 16 bytes long.
 Data: <&#224; xL&#246;           > E0 02 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015B4697DFF0, 16 bytes long.
 Data: <  xL&#246;           > 10 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015B4697DE10, 16 bytes long.
 Data: <p xL&#246;           > 70 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015B4697E0E0, 16 bytes long.
 Data: < &#192;vL&#246;           > 18 C0 76 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>