Task 38621316

Name hif2a_A17_A25_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6958_0
Workunit 31572203
Created 20 Apr 2026, 8:52:06 UTC
Sent 20 Apr 2026, 8:52:14 UTC
Report deadline 25 Apr 2026, 8:52:14 UTC
Received 20 Apr 2026, 12:00:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 7 min 41 sec
CPU time 2 hours 49 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.48 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:53:25 (10524): wrapper (7.9.26016): starting
10:53:25 (10524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
10:53:26 (10524): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:53:26 (10524): 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\14\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\14\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
13:59:59 (10524): C:/Windows/system32/cmd.exe exited; CPU time 10186.281250
13:59:59 (10524): 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: 148764713 bytes.
Dumping objects ->
{3835276} normal block at 0x0000016E384115D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000016E38410DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000016E38411330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000016E38410ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000016E38410AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000016E384BD630, 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) : {3835188} normal block at 0x0000016E368E8DC0, 8 bytes long.
 Data: <  (8n   > 00 00 28 38 6E 01 00 00 
{3833947} normal block at 0x0000016E368E8AF0, 8 bytes long.
 Data: <&#208;&#174;Q8n   > D0 AE 51 38 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000016E368F2F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016E368DCC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000016E368F47F0, 16 bytes long.
 Data: <&#200;Q 6n           > C8 51 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016E368F47A0, 16 bytes long.
 Data: <&#160;Q 6n           > A0 51 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016E368EE860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000016E368F4D90, 16 bytes long.
 Data: <xQ 6n           > 78 51 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016E368F4CF0, 16 bytes long.
 Data: <PQ 6n           > 50 51 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016E368F4070, 16 bytes long.
 Data: <(Q 6n           > 28 51 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E368F4C50, 16 bytes long.
 Data: < Q 6n           > 00 51 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E368ED250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000016E368F4750, 16 bytes long.
 Data: <&#184;&#225;&#142;6n           > B8 E1 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E368EE800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000016E368F4700, 16 bytes long.
 Data: < &#225;&#142;6n           > 90 E1 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016E368F42A0, 16 bytes long.
 Data: <h&#225;&#142;6n           > 68 E1 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016E368F4C00, 16 bytes long.
 Data: <@&#225;&#142;6n           > 40 E1 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016E368F4CA0, 16 bytes long.
 Data: < &#225;&#142;6n           > 18 E1 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016E368F4BB0, 16 bytes long.
 Data: <&#240;&#224;&#142;6n           > F0 E0 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016E368F46B0, 16 bytes long.
 Data: <&#200;&#224;&#142;6n           > C8 E0 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016E368EE680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000016E368F4B10, 16 bytes long.
 Data: <&#160;&#224;&#142;6n           > A0 E0 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016E368EE0A0, 320 bytes long.
 Data: < K 6n    &#230;&#142;6n   > 10 4B 8F 36 6E 01 00 00 80 E6 8E 36 6E 01 00 00 
{269} normal block at 0x0000016E368F4250, 16 bytes long.
 Data: <&#224;P 6n           > E0 50 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E368F4610, 16 bytes long.
 Data: <&#184;P 6n           > B8 50 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016E368EEB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000016E368F45C0, 16 bytes long.
 Data: < P 6n           > 90 50 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016E368EE7A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000016E368F3F80, 16 bytes long.
 Data: <&#216;O 6n           > D8 4F 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016E368F4390, 16 bytes long.
 Data: <&#176;O 6n           > B0 4F 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016E368F49D0, 16 bytes long.
 Data: < O 6n           > 88 4F 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016E368F4200, 16 bytes long.
 Data: <`O 6n           > 60 4F 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016E368F4840, 16 bytes long.
 Data: <8O 6n           > 38 4F 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016E368F4A70, 16 bytes long.
 Data: < O 6n           > 10 4F 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016E368F41B0, 16 bytes long.
 Data: < &#212;&#142;6n           > 10 D4 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016E368ED410, 40 bytes long.
 Data: <&#176;A 6n   0&#214;K8n   > B0 41 8F 36 6E 01 00 00 30 D6 4B 38 6E 01 00 00 
{255} normal block at 0x0000016E368F4340, 16 bytes long.
 Data: <&#240;N 6n           > F0 4E 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016E368F4110, 16 bytes long.
 Data: <&#200;N 6n           > C8 4E 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016E368EF100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000016E368F4480, 16 bytes long.
 Data: <&#160;N 6n           > A0 4E 8F 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000016E368F4EA0, 992 bytes long.
 Data: < D 6n    &#241;&#142;6n   > 80 44 8F 36 6E 01 00 00 00 F1 8E 36 6E 01 00 00 
{87} normal block at 0x0000016E368EEE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000016E368E8E60, 16 bytes long.
 Data: <@&#207;&#142;6n           > 40 CF 8E 36 6E 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000016E368ECF40, 40 bytes long.
 Data: <`&#142;&#142;6n    &#238;&#142;6n   > 60 8E 8E 36 6E 01 00 00 00 EE 8E 36 6E 01 00 00 
{64} normal block at 0x0000016E368E8A50, 16 bytes long.
 Data: < &#234;&#168;P&#247;           > 80 EA A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016E368E85A0, 16 bytes long.
 Data: <@&#233;&#168;P&#247;           > 40 E9 A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016E368E86E0, 16 bytes long.
 Data: <&#248;W&#165;P&#247;           > F8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016E368E8550, 16 bytes long.
 Data: <&#216;W&#165;P&#247;           > D8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016E368E8FF0, 16 bytes long.
 Data: <P &#165;P&#247;           > 50 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016E368E8C80, 16 bytes long.
 Data: <0 &#165;P&#247;           > 30 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016E368E8F50, 16 bytes long.
 Data: <&#224; &#165;P&#247;           > E0 02 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016E368E9090, 16 bytes long.
 Data: <  &#165;P&#247;           > 10 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016E368E8820, 16 bytes long.
 Data: <p &#165;P&#247;           > 70 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016E368E84B0, 16 bytes long.
 Data: < &#192;&#163;P&#247;           > 18 C0 A3 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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