Task 38644721

Name shp2_A08_A02_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND1671_0
Workunit 31590091
Created 9 May 2026, 8:57:16 UTC
Sent 9 May 2026, 8:57:17 UTC
Report deadline 14 May 2026, 8:57:17 UTC
Received 10 May 2026, 0:48:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 14 hours 21 min 48 sec
CPU time 13 hours 35 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 906.77 MB
Peak swap size 7.34 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:31:23 (13672): wrapper (7.9.26016): starting
02:31:23 (13672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
02:31:29 (13672): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:31:29 (13672): 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
17:47:45 (13672): C:/Windows/system32/cmd.exe exited; CPU time 48905.140625
17:47:45 (13672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 652249117 bytes.
Dumping objects ->
{3835310} normal block at 0x000001A4B733D4D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001A4B55B4BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001A4B55B4B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001A4B55B49A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001A4B55B4770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001A4B738A190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001A4B739F6D0, 102 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) : {3835221} normal block at 0x000001A4B55AA370, 8 bytes long.
 Data: <  &#175;&#181;&#164;   > 00 00 AF B5 A4 01 00 00 
{3834573} normal block at 0x000001A4B739FBA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A4B55AAEB0, 8 bytes long.
 Data: <p&#228;)&#183;&#164;   > 70 E4 29 B7 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A4B55B15A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A4B55A5F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A4B55B5900, 16 bytes long.
 Data: <&#168;g[&#181;&#164;           > A8 67 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A4B55B6080, 16 bytes long.
 Data: < g[&#181;&#164;           > 80 67 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A4B55B0490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A4B55B5FE0, 16 bytes long.
 Data: <Xg[&#181;&#164;           > 58 67 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A4B55B58B0, 16 bytes long.
 Data: <0g[&#181;&#164;           > 30 67 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A4B55B5860, 16 bytes long.
 Data: < g[&#181;&#164;           > 08 67 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A4B55B5E50, 16 bytes long.
 Data: <&#224;f[&#181;&#164;           > E0 66 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A4B55B47E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A4B55B5680, 16 bytes long.
 Data: <&#232; Z&#181;&#164;           > E8 90 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A4B55AFDD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A4B55B6030, 16 bytes long.
 Data: <&#192; Z&#181;&#164;           > C0 90 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A4B55B5F90, 16 bytes long.
 Data: <  Z&#181;&#164;           > 98 90 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A4B55B57C0, 16 bytes long.
 Data: <p Z&#181;&#164;           > 70 90 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A4B55B5810, 16 bytes long.
 Data: <H Z&#181;&#164;           > 48 90 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A4B55B5D60, 16 bytes long.
 Data: <  Z&#181;&#164;           > 20 90 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A4B55B5EF0, 16 bytes long.
 Data: <&#248; Z&#181;&#164;           > F8 8F 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A4B55AF8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A4B55B54F0, 16 bytes long.
 Data: <&#208; Z&#181;&#164;           > D0 8F 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A4B55A8FD0, 320 bytes long.
 Data: <&#240;T[&#181;&#164;   &#240;&#248;Z&#181;&#164;   > F0 54 5B B5 A4 01 00 00 F0 F8 5A B5 A4 01 00 00 
{275} normal block at 0x000001A4B55B61C0, 16 bytes long.
 Data: <&#192;f[&#181;&#164;           > C0 66 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A4B55B5630, 16 bytes long.
 Data: < f[&#181;&#164;           > 98 66 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A4B55AFEF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A4B55B5590, 16 bytes long.
 Data: <pf[&#181;&#164;           > 70 66 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A4B55AF7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A4B55B5B80, 16 bytes long.
 Data: <&#184;e[&#181;&#164;           > B8 65 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A4B55B5E00, 16 bytes long.
 Data: < e[&#181;&#164;           > 90 65 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4B55B5540, 16 bytes long.
 Data: <he[&#181;&#164;           > 68 65 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A4B55B6170, 16 bytes long.
 Data: <@e[&#181;&#164;           > 40 65 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A4B55B5A40, 16 bytes long.
 Data: < e[&#181;&#164;           > 18 65 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A4B55B5AE0, 16 bytes long.
 Data: <&#240;d[&#181;&#164;           > F0 64 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A4B55B5C70, 16 bytes long.
 Data: < M[&#181;&#164;           > 20 4D 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A4B55B4D20, 40 bytes long.
 Data: <p\[&#181;&#164;    &#161;8&#183;&#164;   > 70 5C 5B B5 A4 01 00 00 90 A1 38 B7 A4 01 00 00 
{261} normal block at 0x000001A4B55B5310, 16 bytes long.
 Data: <&#208;d[&#181;&#164;           > D0 64 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A4B55B5770, 16 bytes long.
 Data: <&#168;d[&#181;&#164;           > A8 64 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A4B55AF830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A4B55B55E0, 16 bytes long.
 Data: < d[&#181;&#164;           > 80 64 5B B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A4B55B6480, 992 bytes long.
 Data: <&#224;U[&#181;&#164;   0&#248;Z&#181;&#164;   > E0 55 5B B5 A4 01 00 00 30 F8 5A B5 A4 01 00 00 
{93} normal block at 0x000001A4B55B00D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A4B55AAE60, 16 bytes long.
 Data: <&#192;&#246;Z&#181;&#164;           > C0 F6 5A B5 A4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A4B55AF6C0, 40 bytes long.
 Data: <`&#174;Z&#181;&#164;   &#208; [&#181;&#164;   > 60 AE 5A B5 A4 01 00 00 D0 00 5B B5 A4 01 00 00 
{70} normal block at 0x000001A4B55AAC30, 16 bytes long.
 Data: < &#234;&#206;&#203;&#246;           > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A4B55AA5F0, 16 bytes long.
 Data: <@&#233;&#206;&#203;&#246;           > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A4B55AAA00, 16 bytes long.
 Data: <&#248;W&#203;&#203;&#246;           > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A4B55AB090, 16 bytes long.
 Data: <&#216;W&#203;&#203;&#246;           > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A4B55AAB40, 16 bytes long.
 Data: <P &#203;&#203;&#246;           > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A4B55AA5A0, 16 bytes long.
 Data: <0 &#203;&#203;&#246;           > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A4B55AA910, 16 bytes long.
 Data: <&#224; &#203;&#203;&#246;           > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A4B55AA550, 16 bytes long.
 Data: <  &#203;&#203;&#246;           > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A4B55AABE0, 16 bytes long.
 Data: <p &#203;&#203;&#246;           > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A4B55AA960, 16 bytes long.
 Data: < &#192;&#201;&#203;&#246;           > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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