Task 38621464

Name p38_2_A02_A10_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND3206_1
Workunit 31567015
Created 20 Apr 2026, 9:42:16 UTC
Sent 20 Apr 2026, 9:42:21 UTC
Report deadline 25 Apr 2026, 9:42:21 UTC
Received 20 Apr 2026, 15:12:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 19 min 42 sec
CPU time 4 hours 19 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.05 MB
Peak swap size 12.95 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:14:28 (20980): wrapper (7.9.26016): starting
13:14:28 (20980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
13:14:30 (20980): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:14:30 (20980): 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\9\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\9\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
17:18:19 (20980): C:/Windows/system32/cmd.exe exited; CPU time 15582.296875
17:18:19 (20980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 189070231 bytes.
Dumping objects ->
{3835332} normal block at 0x000001F568ED15D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000001F568ED0E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001F568ED1090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000001F568ED14F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001F568ED16B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000001F568F7DF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001F568EF01F0, 160 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) : {3835243} normal block at 0x000001F5672B8230, 8 bytes long.
 Data: <  &g&#245;   > 00 00 26 67 F5 01 00 00 
{3834597} normal block at 0x000001F568EF0AB0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001F5672B75B0, 8 bytes long.
 Data: <&#176;$9g&#245;   > B0 24 39 67 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F5672C35B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F5672A5EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F5672C4C30, 16 bytes long.
 Data: <XX,g&#245;           > 58 58 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F5672C4780, 16 bytes long.
 Data: <0X,g&#245;           > 30 58 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F5672BE0B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F5672C4BE0, 16 bytes long.
 Data: < X,g&#245;           > 08 58 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5672C4730, 16 bytes long.
 Data: <&#224;W,g&#245;           > E0 57 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F5672C4B90, 16 bytes long.
 Data: <&#184;W,g&#245;           > B8 57 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5672C4640, 16 bytes long.
 Data: < W,g&#245;           > 90 57 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5672BC620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F5672C4B40, 16 bytes long.
 Data: < ^*g&#245;           > 88 5E 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5672BE4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F5672C45F0, 16 bytes long.
 Data: <`^*g&#245;           > 60 5E 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F5672C5220, 16 bytes long.
 Data: <8^*g&#245;           > 38 5E 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F5672C4CD0, 16 bytes long.
 Data: < ^*g&#245;           > 10 5E 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5672C45A0, 16 bytes long.
 Data: <&#232;]*g&#245;           > E8 5D 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5672C5130, 16 bytes long.
 Data: <&#192;]*g&#245;           > C0 5D 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F5672C4AA0, 16 bytes long.
 Data: < ]*g&#245;           > 98 5D 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5672BE050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F5672C5040, 16 bytes long.
 Data: <p]*g&#245;           > 70 5D 2A 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5672A5D70, 320 bytes long.
 Data: <@P,g&#245;   P&#224;+g&#245;   > 40 50 2C 67 F5 01 00 00 50 E0 2B 67 F5 01 00 00 
{279} normal block at 0x000001F5672C49B0, 16 bytes long.
 Data: <pW,g&#245;           > 70 57 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F5672C5090, 16 bytes long.
 Data: <HW,g&#245;           > 48 57 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F5672BE590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F5672C52C0, 16 bytes long.
 Data: < W,g&#245;           > 20 57 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F5672BDFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F5672C4960, 16 bytes long.
 Data: <hV,g&#245;           > 68 56 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F5672C4550, 16 bytes long.
 Data: <@V,g&#245;           > 40 56 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F5672C4E60, 16 bytes long.
 Data: < V,g&#245;           > 18 56 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F5672C4A50, 16 bytes long.
 Data: <&#240;U,g&#245;           > F0 55 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5672C4FF0, 16 bytes long.
 Data: <&#200;U,g&#245;           > C8 55 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F5672C4690, 16 bytes long.
 Data: <&#160;U,g&#245;           > A0 55 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F5672C4FA0, 16 bytes long.
 Data: <0&#201;+g&#245;           > 30 C9 2B 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F5672BC930, 40 bytes long.
 Data: <&#160;O,g&#245;   @&#223;&#247;h&#245;   > A0 4F 2C 67 F5 01 00 00 40 DF F7 68 F5 01 00 00 
{265} normal block at 0x000001F5672C4500, 16 bytes long.
 Data: < U,g&#245;           > 80 55 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F5672C44B0, 16 bytes long.
 Data: <XU,g&#245;           > 58 55 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F5672BDED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F5672C4E10, 16 bytes long.
 Data: <0U,g&#245;           > 30 55 2C 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F5672C5530, 992 bytes long.
 Data: < N,g&#245;   &#208;&#222;+g&#245;   > 10 4E 2C 67 F5 01 00 00 D0 DE 2B 67 F5 01 00 00 
{97} normal block at 0x000001F5672BDBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F5672B76F0, 16 bytes long.
 Data: <`&#196;+g&#245;           > 60 C4 2B 67 F5 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F5672BC460, 40 bytes long.
 Data: <&#240;v+g&#245;   &#208;&#219;+g&#245;   > F0 76 2B 67 F5 01 00 00 D0 DB 2B 67 F5 01 00 00 
{74} normal block at 0x000001F5672B7EC0, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F5672B7C90, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F5672B78D0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5672B7510, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5672B7880, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5672B7FB0, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5672B7830, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5672B7A10, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5672B80F0, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5672B7BF0, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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