Task 38644301

Name shp2_A03_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND3503_0
Workunit 31589987
Created 8 May 2026, 11:34:59 UTC
Sent 8 May 2026, 11:35:07 UTC
Report deadline 13 May 2026, 11:35:07 UTC
Received 8 May 2026, 17:58:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607849
Run time 6 hours 9 min 32 sec
CPU time 5 hours 49 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,489.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 894.44 MB
Peak swap size 7.24 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:49:20 (16228): wrapper (7.9.26016): starting
13:49:20 (16228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
13:49:22 (16228): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:49:22 (16228): 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\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:\ProgramData\BOINC\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
19:57:43 (16228): C:/Windows/system32/cmd.exe exited; CPU time 20964.984375
19:57:43 (16228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 359737533 bytes.
Dumping objects ->
{3835270} normal block at 0x000001376B0EA7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001376B0EA680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001376B0EA290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001376B0EA990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001376B0EA5A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001376CD9A1E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x000001376B0BB690, 8 bytes long.
 Data: <  &#200;l7   > 00 00 C8 6C 37 01 00 00 
{3833969} normal block at 0x000001376B0BB5F0, 8 bytes long.
 Data: <&#192;j&#226;l7   > C0 6A E2 6C 37 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001376B0C1FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001376B0B76D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001376B0C6DA0, 16 bytes long.
 Data: <&#248;{ k7           > F8 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001376B0C67B0, 16 bytes long.
 Data: <&#208;{ k7           > D0 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001376B0BF9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001376B0C71B0, 16 bytes long.
 Data: <&#168;{ k7           > A8 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001376B0C6FD0, 16 bytes long.
 Data: < { k7           > 80 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001376B0C7110, 16 bytes long.
 Data: <X{ k7           > 58 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001376B0C7390, 16 bytes long.
 Data: <0{ k7           > 30 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001376B0C4E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001376B0C6A80, 16 bytes long.
 Data: <&#248;&#158; k7           > F8 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001376B0BFDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001376B0C7340, 16 bytes long.
 Data: <&#208;&#158; k7           > D0 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001376B0C7200, 16 bytes long.
 Data: <&#168;&#158; k7           > A8 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001376B0C7660, 16 bytes long.
 Data: < &#158; k7           > 80 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001376B0C7610, 16 bytes long.
 Data: <X&#158; k7           > 58 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001376B0C74D0, 16 bytes long.
 Data: <0&#158; k7           > 30 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001376B0C6B20, 16 bytes long.
 Data: < &#158; k7           > 08 9E 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001376B0BF6D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001376B0C6CB0, 16 bytes long.
 Data: <&#224;  k7           > E0 9D 0B 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001376B0B9DE0, 320 bytes long.
 Data: <&#176;l k7   &#208;&#246; k7   > B0 6C 0C 6B 37 01 00 00 D0 F6 0B 6B 37 01 00 00 
{280} normal block at 0x000001376B0C7160, 16 bytes long.
 Data: < { k7           > 10 7B 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001376B0C6A30, 16 bytes long.
 Data: <&#232;z k7           > E8 7A 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001376B0BF910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001376B0C6800, 16 bytes long.
 Data: <&#192;z k7           > C0 7A 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001376B0BF190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001376B0C6F30, 16 bytes long.
 Data: < z k7           > 08 7A 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001376B0C75C0, 16 bytes long.
 Data: <&#224;y k7           > E0 79 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001376B0C76B0, 16 bytes long.
 Data: <&#184;y k7           > B8 79 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001376B0C6F80, 16 bytes long.
 Data: < y k7           > 90 79 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001376B0C7430, 16 bytes long.
 Data: <hy k7           > 68 79 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001376B0C6AD0, 16 bytes long.
 Data: <@y k7           > 40 79 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001376B0C6760, 16 bytes long.
 Data: <`L k7           > 60 4C 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001376B0C4C60, 40 bytes long.
 Data: <`g k7   &#224;&#161;&#217;l7   > 60 67 0C 6B 37 01 00 00 E0 A1 D9 6C 37 01 00 00 
{266} normal block at 0x000001376B0C7570, 16 bytes long.
 Data: < y k7           > 20 79 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001376B0C70C0, 16 bytes long.
 Data: <&#248;x k7           > F8 78 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001376B0BF670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001376B0C72F0, 16 bytes long.
 Data: <&#208;x k7           > D0 78 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001376B0C78D0, 992 bytes long.
 Data: <&#240;r k7   p&#246; k7   > F0 72 0C 6B 37 01 00 00 70 F6 0B 6B 37 01 00 00 
{98} normal block at 0x000001376B0BF370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001376B0BB3C0, 16 bytes long.
 Data: <&#224;O k7           > E0 4F 0C 6B 37 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001376B0C4FE0, 40 bytes long.
 Data: <&#192;&#179; k7   p&#243; k7   > C0 B3 0B 6B 37 01 00 00 70 F3 0B 6B 37 01 00 00 
{75} normal block at 0x000001376B0BB230, 16 bytes long.
 Data: < &#234;&&#214;&#247;           > 80 EA 26 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001376B0BB870, 16 bytes long.
 Data: <@&#233;&&#214;&#247;           > 40 E9 26 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001376B0BBAA0, 16 bytes long.
 Data: <&#248;W#&#214;&#247;           > F8 57 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001376B0BB4B0, 16 bytes long.
 Data: <&#216;W#&#214;&#247;           > D8 57 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001376B0BB370, 16 bytes long.
 Data: <P #&#214;&#247;           > 50 04 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001376B0BB320, 16 bytes long.
 Data: <0 #&#214;&#247;           > 30 04 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001376B0BBCD0, 16 bytes long.
 Data: <&#224; #&#214;&#247;           > E0 02 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001376B0BB050, 16 bytes long.
 Data: <  #&#214;&#247;           > 10 04 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001376B0BBFA0, 16 bytes long.
 Data: <p #&#214;&#247;           > 70 04 23 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001376B0BB2D0, 16 bytes long.
 Data: < &#192;!&#214;&#247;           > 18 C0 21 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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