Task 38614052

Name hif2a_A27_A10_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND8569_0
Workunit 31566451
Created 17 Apr 2026, 7:25:36 UTC
Sent 17 Apr 2026, 7:25:38 UTC
Report deadline 22 Apr 2026, 7:25:38 UTC
Received 17 Apr 2026, 10:28:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 3 hours 2 min 44 sec
CPU time 3 hours 8 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.52 MB
Peak swap size 18.70 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:26:47 (18316): wrapper (7.9.26016): starting
09:26:47 (18316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
09:26:48 (18316): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:26:48 (18316): 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\52\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\52\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
12:27:48 (18316): C:/Windows/system32/cmd.exe exited; CPU time 11325.578125
12:27:48 (18316): 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: 6287885 bytes.
Dumping objects ->
{3835202} normal block at 0x00000000026DA050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000000000504840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000000005047D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000000000504760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000000000504920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x00000000026C9480, 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) : {3835114} normal block at 0x00000000004FD000, 8 bytes long.
 Data: <  G     > 00 00 47 00 00 00 00 00 
{3833953} normal block at 0x00000000004FD3C0, 8 bytes long.
 Data: <&#160;&#213;N     > A0 D5 4E 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000000004F0730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000000004F1F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000000005052A0, 16 bytes long.
 Data: < dP             > 98 64 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000005060B0, 16 bytes long.
 Data: <pdP             > 70 64 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000500EC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000000005053E0, 16 bytes long.
 Data: <HdP             > 48 64 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000505E30, 16 bytes long.
 Data: < dP             > 20 64 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000505DE0, 16 bytes long.
 Data: <&#248;cP             > F8 63 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005057F0, 16 bytes long.
 Data: <&#208;cP             > D0 63 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000504A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000000000505C50, 16 bytes long.
 Data: <&#248; O             > F8 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000501280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000000000505700, 16 bytes long.
 Data: <&#208; O             > D0 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005057A0, 16 bytes long.
 Data: <&#168; O             > A8 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000505B60, 16 bytes long.
 Data: <  O             > 80 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000505B10, 16 bytes long.
 Data: <X O             > 58 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000505CA0, 16 bytes long.
 Data: <0 O             > 30 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000505D90, 16 bytes long.
 Data: <  O             > 08 05 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000500DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000000000505AC0, 16 bytes long.
 Data: <&#224; O             > E0 04 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004F04E0, 320 bytes long.
 Data: <&#192;ZP     &#160; P     > C0 5A 50 00 00 00 00 00 A0 0D 50 00 00 00 00 00 
{272} normal block at 0x0000000000505F20, 16 bytes long.
 Data: <&#176;cP             > B0 63 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000505A70, 16 bytes long.
 Data: < cP             > 88 63 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000500C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000000000505E80, 16 bytes long.
 Data: <`cP             > 60 63 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000501340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000000000505ED0, 16 bytes long.
 Data: <&#168;bP             > A8 62 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005051B0, 16 bytes long.
 Data: < bP             > 80 62 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000505C00, 16 bytes long.
 Data: <XbP             > 58 62 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000505520, 16 bytes long.
 Data: <0bP             > 30 62 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000505250, 16 bytes long.
 Data: < bP             > 08 62 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000505200, 16 bytes long.
 Data: <&#224;aP             > E0 61 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000506060, 16 bytes long.
 Data: <&#160;EP             > A0 45 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005045A0, 40 bytes long.
 Data: <``P      &#148;l     > 60 60 50 00 00 00 00 00 80 94 6C 02 00 00 00 00 
{258} normal block at 0x0000000000505480, 16 bytes long.
 Data: <&#192;aP             > C0 61 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000505980, 16 bytes long.
 Data: < aP             > 98 61 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000500BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000000000505A20, 16 bytes long.
 Data: <paP             > 70 61 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000506170, 992 bytes long.
 Data: < ZP     &#192; P     > 20 5A 50 00 00 00 00 00 C0 0B 50 00 00 00 00 00 
{90} normal block at 0x0000000000500980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000000004FDD70, 16 bytes long.
 Data: <P&#196;N             > 50 C4 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000000004EC450, 40 bytes long.
 Data: <p&#221;O      	P     > 70 DD 4F 00 00 00 00 00 80 09 50 00 00 00 00 00 
{67} normal block at 0x00000000004FD280, 16 bytes long.
 Data: < &#234;&#170;&#132;&#247;           > 80 EA AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000004FD370, 16 bytes long.
 Data: <@&#233;&#170;&#132;&#247;           > 40 E9 AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000004FDE10, 16 bytes long.
 Data: <&#248;W&#167;&#132;&#247;           > F8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000004FCFB0, 16 bytes long.
 Data: <&#216;W&#167;&#132;&#247;           > D8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004FD9B0, 16 bytes long.
 Data: <P &#167;&#132;&#247;           > 50 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004FCF60, 16 bytes long.
 Data: <0 &#167;&#132;&#247;           > 30 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004FD4B0, 16 bytes long.
 Data: <&#224; &#167;&#132;&#247;           > E0 02 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004FD1E0, 16 bytes long.
 Data: <  &#167;&#132;&#247;           > 10 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004FD730, 16 bytes long.
 Data: <p &#167;&#132;&#247;           > 70 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004FD460, 16 bytes long.
 Data: < &#192;&#165;&#132;&#247;           > 18 C0 A5 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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