Task 38644846

Name shp2_A21_A16_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND9708_1
Workunit 31590126
Created 10 May 2026, 4:20:29 UTC
Sent 10 May 2026, 4:20:33 UTC
Report deadline 15 May 2026, 4:20:33 UTC
Received 10 May 2026, 19:57:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 14 hours 9 min 40 sec
CPU time 13 hours 18 min 41 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 889.54 MB
Peak swap size 7.31 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:52:02 (7808): wrapper (7.9.26016): starting
21:52:02 (7808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
21:52:06 (7808): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:52:06 (7808): 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\4\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\4\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
12:56:28 (7808): C:/Windows/system32/cmd.exe exited; CPU time 47921.625000
12:56:28 (7808): 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: 644050397 bytes.
Dumping objects ->
{3835310} normal block at 0x00000172610CD000, 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 0x000001725F464850, 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 0x000001725F464700, 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 0x000001725F464E00, 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 0x000001725F464D20, 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 0x000001726111B310, 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 0x000001726112F570, 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 0x000001725F45A910, 8 bytes long.
 Data: <  &#137;_r   > 00 00 89 5F 72 01 00 00 
{3834573} normal block at 0x000001726112EF40, 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 0x000001725F45AA00, 8 bytes long.
 Data: <p&#228; ar   > 70 E4 02 61 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001725F4607E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001725F456170, 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 0x000001725F465C20, 16 bytes long.
 Data: <&#168;gF_r           > A8 67 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001725F4661C0, 16 bytes long.
 Data: < gF_r           > 80 67 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001725F45F950, 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 0x000001725F4657C0, 16 bytes long.
 Data: <XgF_r           > 58 67 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001725F4655E0, 16 bytes long.
 Data: <0gF_r           > 30 67 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001725F466170, 16 bytes long.
 Data: < gF_r           > 08 67 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001725F465DB0, 16 bytes long.
 Data: <&#224;fF_r           > E0 66 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001725F464B60, 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 0x000001725F465810, 16 bytes long.
 Data: <&#232; E_r           > E8 90 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001725F4600D0, 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 0x000001725F465B80, 16 bytes long.
 Data: <&#192; E_r           > C0 90 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001725F4659F0, 16 bytes long.
 Data: <  E_r           > 98 90 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001725F466120, 16 bytes long.
 Data: <p E_r           > 70 90 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001725F465900, 16 bytes long.
 Data: <H E_r           > 48 90 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001725F4660D0, 16 bytes long.
 Data: <  E_r           > 20 90 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001725F465B30, 16 bytes long.
 Data: <&#248; E_r           > F8 8F 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001725F4601F0, 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 0x000001725F466030, 16 bytes long.
 Data: <&#208; E_r           > D0 8F 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001725F458FD0, 320 bytes long.
 Data: <0`F_r   &#240; F_r   > 30 60 46 5F 72 01 00 00 F0 01 46 5F 72 01 00 00 
{275} normal block at 0x000001725F465D60, 16 bytes long.
 Data: <&#192;fF_r           > C0 66 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001725F465BD0, 16 bytes long.
 Data: < fF_r           > 98 66 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001725F4605B0, 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 0x000001725F465770, 16 bytes long.
 Data: <pfF_r           > 70 66 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001725F460130, 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 0x000001725F465590, 16 bytes long.
 Data: <&#184;eF_r           > B8 65 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001725F465A40, 16 bytes long.
 Data: < eF_r           > 90 65 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001725F465AE0, 16 bytes long.
 Data: <heF_r           > 68 65 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001725F465630, 16 bytes long.
 Data: <@eF_r           > 40 65 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001725F465680, 16 bytes long.
 Data: < eF_r           > 18 65 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001725F4654A0, 16 bytes long.
 Data: <&#240;dF_r           > F0 64 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001725F465D10, 16 bytes long.
 Data: < JF_r           > 80 4A 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001725F464A80, 40 bytes long.
 Data: < ]F_r    &#179; ar   > 10 5D 46 5F 72 01 00 00 10 B3 11 61 72 01 00 00 
{261} normal block at 0x000001725F465950, 16 bytes long.
 Data: <&#208;dF_r           > D0 64 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001725F4659A0, 16 bytes long.
 Data: <&#168;dF_r           > A8 64 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001725F460610, 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 0x000001725F466260, 16 bytes long.
 Data: < dF_r           > 80 64 46 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001725F466480, 992 bytes long.
 Data: <`bF_r     F_r   > 60 62 46 5F 72 01 00 00 10 06 46 5F 72 01 00 00 
{93} normal block at 0x000001725F45FB30, 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 0x000001725F45B040, 16 bytes long.
 Data: <&#192;&#246;E_r           > C0 F6 45 5F 72 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001725F45F6C0, 40 bytes long.
 Data: <@&#176;E_r   0&#251;E_r   > 40 B0 45 5F 72 01 00 00 30 FB 45 5F 72 01 00 00 
{70} normal block at 0x000001725F45A370, 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 0x000001725F45AFA0, 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 0x000001725F45A5F0, 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 0x000001725F45AAF0, 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 0x000001725F45A870, 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 0x000001725F45AC80, 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 0x000001725F45A320, 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 0x000001725F45AAA0, 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 0x000001725F45AD20, 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 0x000001725F45A820, 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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