Task 38622148

Name hif2a_2_A02_A35_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND0973_0
Workunit 31572951
Created 20 Apr 2026, 14:34:31 UTC
Sent 20 Apr 2026, 14:34:38 UTC
Report deadline 25 Apr 2026, 14:34:38 UTC
Received 21 Apr 2026, 18:15:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 5 hours 27 min 30 sec
CPU time 5 hours 12 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.16 MB
Peak swap size 8.04 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:50:15 (23396): wrapper (7.9.26016): starting
08:50:15 (23396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
08:50:16 (23396): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:50:16 (23396): 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\1\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\1\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
14:15:13 (23396): C:/Windows/system32/cmd.exe exited; CPU time 18732.750000
14:15:13 (23396): 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: 305072879 bytes.
Dumping objects ->
{3835430} normal block at 0x000002CEB65133D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002CEB4876730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000002CEB4876CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000002CEB4876C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000002CEB4876B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000002CEB658A660, 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) : {3835342} normal block at 0x000002CEB486D4D0, 8 bytes long.
 Data: <   &#180;&#206;   > 00 00 80 B4 CE 02 00 00 
{3833959} normal block at 0x000002CEB486D070, 8 bytes long.
 Data: <P&#231;I&#182;&#206;   > 50 E7 49 B6 CE 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002CEB4860920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002CEB4861A30, 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 0x000002CEB4877B30, 16 bytes long.
 Data: <H &#135;&#180;&#206;           > 48 81 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002CEB48779A0, 16 bytes long.
 Data: <  &#135;&#180;&#206;           > 20 81 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CEB48709C0, 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 0x000002CEB4876F50, 16 bytes long.
 Data: <&#248; &#135;&#180;&#206;           > F8 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CEB48775E0, 16 bytes long.
 Data: <&#208; &#135;&#180;&#206;           > D0 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CEB4877B80, 16 bytes long.
 Data: <&#168; &#135;&#180;&#206;           > A8 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CEB4877310, 16 bytes long.
 Data: <  &#135;&#180;&#206;           > 80 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CEB4876B90, 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 0x000002CEB4877270, 16 bytes long.
 Data: <&#168; &#134;&#180;&#206;           > A8 06 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CEB4870D20, 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 0x000002CEB4877590, 16 bytes long.
 Data: <  &#134;&#180;&#206;           > 80 06 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CEB48776D0, 16 bytes long.
 Data: <X &#134;&#180;&#206;           > 58 06 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CEB48774F0, 16 bytes long.
 Data: <0 &#134;&#180;&#206;           > 30 06 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CEB4877400, 16 bytes long.
 Data: <  &#134;&#180;&#206;           > 08 06 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CEB4877A90, 16 bytes long.
 Data: <&#224; &#134;&#180;&#206;           > E0 05 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CEB4877AE0, 16 bytes long.
 Data: <&#184; &#134;&#180;&#206;           > B8 05 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CEB4871500, 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 0x000002CEB4877220, 16 bytes long.
 Data: <  &#134;&#180;&#206;           > 90 05 86 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CEB4860590, 320 bytes long.
 Data: < r&#135;&#180;&#206;     &#135;&#180;&#206;   > 20 72 87 B4 CE 02 00 00 00 15 87 B4 CE 02 00 00 
{275} normal block at 0x000002CEB4877360, 16 bytes long.
 Data: <` &#135;&#180;&#206;           > 60 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CEB4877630, 16 bytes long.
 Data: <8 &#135;&#180;&#206;           > 38 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CEB48714A0, 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 0x000002CEB48772C0, 16 bytes long.
 Data: <  &#135;&#180;&#206;           > 10 80 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CEB48713E0, 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 0x000002CEB48771D0, 16 bytes long.
 Data: <X &#135;&#180;&#206;           > 58 7F 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CEB48778B0, 16 bytes long.
 Data: <0 &#135;&#180;&#206;           > 30 7F 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CEB4877C70, 16 bytes long.
 Data: <  &#135;&#180;&#206;           > 08 7F 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CEB4877540, 16 bytes long.
 Data: <&#224;~&#135;&#180;&#206;           > E0 7E 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CEB4877D10, 16 bytes long.
 Data: <&#184;~&#135;&#180;&#206;           > B8 7E 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CEB4877860, 16 bytes long.
 Data: < ~&#135;&#180;&#206;           > 90 7E 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CEB4877A40, 16 bytes long.
 Data: <@j&#135;&#180;&#206;           > 40 6A 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CEB4876A40, 40 bytes long.
 Data: <@z&#135;&#180;&#206;   `&#166;X&#182;&#206;   > 40 7A 87 B4 CE 02 00 00 60 A6 58 B6 CE 02 00 00 
{261} normal block at 0x000002CEB48770E0, 16 bytes long.
 Data: <p~&#135;&#180;&#206;           > 70 7E 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CEB48774A0, 16 bytes long.
 Data: <H~&#135;&#180;&#206;           > 48 7E 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CEB4871020, 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 0x000002CEB4877130, 16 bytes long.
 Data: < ~&#135;&#180;&#206;           > 20 7E 87 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CEB4877E20, 992 bytes long.
 Data: <0q&#135;&#180;&#206;     &#135;&#180;&#206;   > 30 71 87 B4 CE 02 00 00 20 10 87 B4 CE 02 00 00 
{93} normal block at 0x000002CEB48707E0, 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 0x000002CEB486D2A0, 16 bytes long.
 Data: < &#192;&#133;&#180;&#206;           > 10 C0 85 B4 CE 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002CEB485C010, 40 bytes long.
 Data: <&#160;&#210;&#134;&#180;&#206;   &#224; &#135;&#180;&#206;   > A0 D2 86 B4 CE 02 00 00 E0 07 87 B4 CE 02 00 00 
{70} normal block at 0x000002CEB486CF30, 16 bytes long.
 Data: < &#234;+e&#247;           > 80 EA 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002CEB486D520, 16 bytes long.
 Data: <@&#233;+e&#247;           > 40 E9 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CEB486DB10, 16 bytes long.
 Data: <&#248;W(e&#247;           > F8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CEB486DCF0, 16 bytes long.
 Data: <&#216;W(e&#247;           > D8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CEB486DCA0, 16 bytes long.
 Data: <P (e&#247;           > 50 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CEB486D9D0, 16 bytes long.
 Data: <0 (e&#247;           > 30 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CEB486CEE0, 16 bytes long.
 Data: <&#224; (e&#247;           > E0 02 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CEB486D020, 16 bytes long.
 Data: <  (e&#247;           > 10 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CEB486DE30, 16 bytes long.
 Data: <p (e&#247;           > 70 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CEB486D930, 16 bytes long.
 Data: < &#192;&e&#247;           > 18 C0 26 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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