Task 38613249

Name hif2a_A28_A15_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND6152_0
Workunit 31565764
Created 16 Apr 2026, 17:42:11 UTC
Sent 16 Apr 2026, 17:42:16 UTC
Report deadline 21 Apr 2026, 17:42:16 UTC
Received 16 Apr 2026, 20:02:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 2 hours 20 min 5 sec
CPU time 2 hours 3 min 7 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 492.10 MB
Peak swap size 18.70 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:43:14 (18856): wrapper (7.9.26016): starting
19:43:14 (18856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
19:43:15 (18856): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:43:15 (18856): 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\2\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\2\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
22:02:13 (18856): C:/Windows/system32/cmd.exe exited; CPU time 7387.921875
22:02:13 (18856): 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: 22233701 bytes.
Dumping objects ->
{3835202} normal block at 0x00000000027D4010, 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 0x00000000005463D0, 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 0x00000000005462F0, 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 0x0000000000546600, 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 0x0000000000546520, 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 0x00000000027750A0, 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 0x000000000053F500, 8 bytes long.
 Data: <  8     > 00 00 38 02 00 00 00 00 
{3833953} normal block at 0x000000000053F280, 8 bytes long.
 Data: <&#208;K      > D0 4B 80 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000000005329C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000533E40, 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 0x00000000005476A0, 16 bytes long.
 Data: < }T             > 08 7D 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000546B60, 16 bytes long.
 Data: <&#224;|T             > E0 7C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000542450, 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 0x0000000000546B10, 16 bytes long.
 Data: <&#184;|T             > B8 7C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000547920, 16 bytes long.
 Data: < |T             > 90 7C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000546F70, 16 bytes long.
 Data: <h|T             > 68 7C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000546FC0, 16 bytes long.
 Data: <@|T             > 40 7C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000546830, 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 0x0000000000546ED0, 16 bytes long.
 Data: <H"S             > 48 22 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000542750, 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 0x0000000000546A20, 16 bytes long.
 Data: < "S             > 20 22 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005476F0, 16 bytes long.
 Data: <&#248;!S             > F8 21 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000547650, 16 bytes long.
 Data: <&#208;!S             > D0 21 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000547330, 16 bytes long.
 Data: <&#168;!S             > A8 21 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000546DE0, 16 bytes long.
 Data: < !S             > 80 21 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000546F20, 16 bytes long.
 Data: <X!S             > 58 21 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000542F30, 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 0x0000000000546AC0, 16 bytes long.
 Data: <0!S             > 30 21 53 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000532130, 320 bytes long.
 Data: <&#192;jT     0/T     > C0 6A 54 00 00 00 00 00 30 2F 54 00 00 00 00 00 
{272} normal block at 0x0000000000547830, 16 bytes long.
 Data: < |T             > 20 7C 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000547240, 16 bytes long.
 Data: <&#248;{T             > F8 7B 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000542270, 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 0x0000000000546D90, 16 bytes long.
 Data: <&#208;{T             > D0 7B 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000542E70, 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 0x00000000005478D0, 16 bytes long.
 Data: < {T             > 18 7B 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000546E80, 16 bytes long.
 Data: <&#240;zT             > F0 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000546D40, 16 bytes long.
 Data: <&#200;zT             > C8 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005470B0, 16 bytes long.
 Data: <&#160;zT             > A0 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005477E0, 16 bytes long.
 Data: <xzT             > 78 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005475B0, 16 bytes long.
 Data: <PzT             > 50 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000546CA0, 16 bytes long.
 Data: <@dT             > 40 64 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000546440, 40 bytes long.
 Data: <&#160;lT     &#160;Pw     > A0 6C 54 00 00 00 00 00 A0 50 77 02 00 00 00 00 
{258} normal block at 0x00000000005472E0, 16 bytes long.
 Data: <0zT             > 30 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000547600, 16 bytes long.
 Data: < zT             > 08 7A 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000005428D0, 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 0x0000000000547380, 16 bytes long.
 Data: <&#224;yT             > E0 79 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005479E0, 992 bytes long.
 Data: < sT     &#208;(T     > 80 73 54 00 00 00 00 00 D0 28 54 00 00 00 00 00 
{90} normal block at 0x00000000005424B0, 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 0x000000000053F6E0, 16 bytes long.
 Data: <@!T             > 40 21 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000000000542140, 40 bytes long.
 Data: <&#224;&#246;S     &#176;$T     > E0 F6 53 00 00 00 00 00 B0 24 54 00 00 00 00 00 
{67} normal block at 0x000000000053F410, 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 0x000000000053F0A0, 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 0x000000000053EE20, 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 0x000000000053F3C0, 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 0x000000000053F4B0, 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 0x000000000053F460, 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 0x000000000053EB00, 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 0x000000000053F320, 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 0x000000000053EEC0, 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 0x000000000053F050, 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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