Task 38608563

Name hif2a_A28_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND5441_1
Workunit 31561829
Created 14 Apr 2026, 16:57:00 UTC
Sent 14 Apr 2026, 16:57:29 UTC
Report deadline 19 Apr 2026, 16:57:29 UTC
Received 15 Apr 2026, 13:24:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620309
Run time 3 hours 45 min 50 sec
CPU time 3 hours 23 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,852.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.40 MB
Peak swap size 6.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:35:44 (1664): wrapper (7.9.26016): starting
11:35:44 (1664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
11:35:45 (1664): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:35:45 (1664): 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\3\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\3\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
15:20:29 (1664): C:/Windows/system32/cmd.exe exited; CPU time 12214.500000
15:20:29 (1664): 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: 144073227 bytes.
Dumping objects ->
{3835250} normal block at 0x0000021FFAA44DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000021FFAA44D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000021FFAA44CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000021FFAA44F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000021FFAA44BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000021FFC5DAA40, 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) : {3835162} normal block at 0x0000021FFAA3D5B0, 8 bytes long.
 Data: <  &#211;&#250;    > 00 00 D3 FA 1F 02 00 00 
{3833955} normal block at 0x0000021FFAA3DD80, 8 bytes long.
 Data: <P&#215;&#162;&#250;    > 50 D7 A2 FA 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021FFAA30C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021FFAA322F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000021FFAA45800, 16 bytes long.
 Data: <&#200;g&#164;&#250;            > C8 67 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021FFAA45990, 16 bytes long.
 Data: <&#160;g&#164;&#250;            > A0 67 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FFAA40C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000021FFAA45F30, 16 bytes long.
 Data: <xg&#164;&#250;            > 78 67 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021FFAA45F80, 16 bytes long.
 Data: <Pg&#164;&#250;            > 50 67 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FFAA45D50, 16 bytes long.
 Data: <(g&#164;&#250;            > 28 67 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021FFAA458F0, 16 bytes long.
 Data: < g&#164;&#250;            > 00 67 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021FFAA448D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000021FFAA46250, 16 bytes long.
 Data: <&#216; &#164;&#250;            > D8 08 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021FFAA40B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000021FFAA461B0, 16 bytes long.
 Data: <&#176; &#164;&#250;            > B0 08 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FFAA45B20, 16 bytes long.
 Data: <  &#164;&#250;            > 88 08 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FFAA45FD0, 16 bytes long.
 Data: <` &#164;&#250;            > 60 08 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021FFAA457B0, 16 bytes long.
 Data: <8 &#164;&#250;            > 38 08 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FFAA45760, 16 bytes long.
 Data: <  &#164;&#250;            > 10 08 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021FFAA45AD0, 16 bytes long.
 Data: <&#232; &#164;&#250;            > E8 07 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FFAA40F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000021FFAA45530, 16 bytes long.
 Data: <&#192; &#164;&#250;            > C0 07 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021FFAA407C0, 320 bytes long.
 Data: <0U&#164;&#250;      &#164;&#250;    > 30 55 A4 FA 1F 02 00 00 90 0F A4 FA 1F 02 00 00 
{273} normal block at 0x0000021FFAA46430, 16 bytes long.
 Data: <&#224;f&#164;&#250;            > E0 66 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021FFAA45EE0, 16 bytes long.
 Data: <&#184;f&#164;&#250;            > B8 66 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FFAA413B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000021FFAA45E90, 16 bytes long.
 Data: < f&#164;&#250;            > 90 66 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FFAA40A50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000021FFAA45940, 16 bytes long.
 Data: <&#216;e&#164;&#250;            > D8 65 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FFAA45710, 16 bytes long.
 Data: <&#176;e&#164;&#250;            > B0 65 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021FFAA46160, 16 bytes long.
 Data: < e&#164;&#250;            > 88 65 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FFAA458A0, 16 bytes long.
 Data: <`e&#164;&#250;            > 60 65 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021FFAA45A30, 16 bytes long.
 Data: <8e&#164;&#250;            > 38 65 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021FFAA45850, 16 bytes long.
 Data: < e&#164;&#250;            > 10 65 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021FFAA46200, 16 bytes long.
 Data: < N&#164;&#250;            > 80 4E A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021FFAA44E80, 40 bytes long.
 Data: < b&#164;&#250;    @&#170;]&#252;    > 00 62 A4 FA 1F 02 00 00 40 AA 5D FC 1F 02 00 00 
{259} normal block at 0x0000021FFAA45A80, 16 bytes long.
 Data: <&#240;d&#164;&#250;            > F0 64 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021FFAA45620, 16 bytes long.
 Data: <&#200;d&#164;&#250;            > C8 64 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021FFAA40E70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000021FFAA45DF0, 16 bytes long.
 Data: <&#160;d&#164;&#250;            > A0 64 A4 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021FFAA464A0, 992 bytes long.
 Data: <&#240;]&#164;&#250;    p &#164;&#250;    > F0 5D A4 FA 1F 02 00 00 70 0E A4 FA 1F 02 00 00 
{91} normal block at 0x0000021FFAA40B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000021FFAA3D740, 16 bytes long.
 Data: <&#208;&#228;&#162;&#250;            > D0 E4 A2 FA 1F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021FFAA2E4D0, 40 bytes long.
 Data: <@&#215;&#163;&#250;      &#164;&#250;    > 40 D7 A3 FA 1F 02 00 00 10 0B A4 FA 1F 02 00 00 
{68} normal block at 0x0000021FFAA3D1F0, 16 bytes long.
 Data: < &#234;&#173;	&#246;           > 80 EA AD 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FFAA3DB50, 16 bytes long.
 Data: <@&#233;&#173;	&#246;           > 40 E9 AD 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FFAA3D1A0, 16 bytes long.
 Data: <&#248;W&#170;	&#246;           > F8 57 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FFAA3DF60, 16 bytes long.
 Data: <&#216;W&#170;	&#246;           > D8 57 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FFAA3DAB0, 16 bytes long.
 Data: <P &#170;	&#246;           > 50 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FFAA3D100, 16 bytes long.
 Data: <0 &#170;	&#246;           > 30 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021FFAA3D420, 16 bytes long.
 Data: <&#224; &#170;	&#246;           > E0 02 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021FFAA3D330, 16 bytes long.
 Data: <  &#170;	&#246;           > 10 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021FFAA3D6F0, 16 bytes long.
 Data: <p &#170;	&#246;           > 70 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021FFAA3D600, 16 bytes long.
 Data: < &#192;&#168;	&#246;           > 18 C0 A8 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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