Task 38611008

Name hif2a_A09_A10_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND8630_0
Workunit 31563808
Created 15 Apr 2026, 15:02:54 UTC
Sent 15 Apr 2026, 15:02:58 UTC
Report deadline 20 Apr 2026, 15:02:58 UTC
Received 16 Apr 2026, 5:53:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 12 min 26 sec
CPU time 3 hours 1 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.77 MB
Peak swap size 12.79 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
19:41:06 (25300): wrapper (7.9.26016): starting
19:41:06 (25300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
19:41:07 (25300): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:41:07 (25300): 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\BOINC2\slots\0\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\BOINC2\slots\0\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
22:52:47 (25300): C:/Windows/system32/cmd.exe exited; CPU time 10905.250000
22:52:47 (25300): 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: 198908971 bytes.
Dumping objects ->
{3835650} normal block at 0x00000203AF0C9C80, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x00000203AF0A4200, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x00000203AF0A4120, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x00000203AF0A4040, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000203AF0A4740, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x00000203B0D68660, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x00000203AF09D4E0, 8 bytes long.
 Data: <   &#175;    > 00 00 02 AF 03 02 00 00 
{3833961} normal block at 0x00000203AF09DFD0, 8 bytes long.
 Data: < "&#220;&#176;    > 10 22 DC B0 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000203AF090990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000203AF092570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000203AF0A53E0, 16 bytes long.
 Data: <8[ &#175;            > 38 5B 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000203AF0A5390, 16 bytes long.
 Data: < [ &#175;            > 10 5B 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000203AF0A14F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000203AF0A4940, 16 bytes long.
 Data: <&#232;Z &#175;            > E8 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000203AF0A49E0, 16 bytes long.
 Data: <&#192;Z &#175;            > C0 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000203AF0A4E90, 16 bytes long.
 Data: < Z &#175;            > 98 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000203AF0A52F0, 16 bytes long.
 Data: <pZ &#175;            > 70 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000203AF0A43C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000203AF0A55C0, 16 bytes long.
 Data: <X 	&#175;            > 58 08 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000203AF0A19D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000203AF0A5070, 16 bytes long.
 Data: <0 	&#175;            > 30 08 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000203AF0A5480, 16 bytes long.
 Data: <  	&#175;            > 08 08 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000203AF0A4A80, 16 bytes long.
 Data: <&#224; 	&#175;            > E0 07 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000203AF0A52A0, 16 bytes long.
 Data: <&#184; 	&#175;            > B8 07 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000203AF0A54D0, 16 bytes long.
 Data: <  	&#175;            > 90 07 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000203AF0A4F30, 16 bytes long.
 Data: <h 	&#175;            > 68 07 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000203AF0A0D70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000203AF0A51B0, 16 bytes long.
 Data: <@ 	&#175;            > 40 07 09 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000203AF090740, 320 bytes long.
 Data: <&#176;Q &#175;    p  &#175;    > B0 51 0A AF 03 02 00 00 70 0D 0A AF 03 02 00 00 
{276} normal block at 0x00000203AF0A5340, 16 bytes long.
 Data: <PZ &#175;            > 50 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000203AF0A5160, 16 bytes long.
 Data: <(Z &#175;            > 28 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000203AF0A0D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000203AF0A5250, 16 bytes long.
 Data: < Z &#175;            > 00 5A 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000203AF0A0FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000203AF0A4BC0, 16 bytes long.
 Data: <HY &#175;            > 48 59 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000203AF0A48A0, 16 bytes long.
 Data: < Y &#175;            > 20 59 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000203AF0A4DF0, 16 bytes long.
 Data: <&#248;X &#175;            > F8 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000203AF0A48F0, 16 bytes long.
 Data: <&#208;X &#175;            > D0 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000203AF0A4850, 16 bytes long.
 Data: <&#168;X &#175;            > A8 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000203AF0A56B0, 16 bytes long.
 Data: < X &#175;            > 80 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000203AF0A4D00, 16 bytes long.
 Data: <&#160;D &#175;            > A0 44 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000203AF0A44A0, 40 bytes long.
 Data: < M &#175;    `&#134;&#214;&#176;    > 00 4D 0A AF 03 02 00 00 60 86 D6 B0 03 02 00 00 
{262} normal block at 0x00000203AF0A4B70, 16 bytes long.
 Data: <`X &#175;            > 60 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203AF0A5110, 16 bytes long.
 Data: <8X &#175;            > 38 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000203AF0A1130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000203AF0A4CB0, 16 bytes long.
 Data: < X &#175;            > 10 58 0A AF 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000203AF0A5810, 992 bytes long.
 Data: <&#176;L &#175;    0  &#175;    > B0 4C 0A AF 03 02 00 00 30 11 0A AF 03 02 00 00 
{94} normal block at 0x00000203AF0A1670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000203AF09D8A0, 16 bytes long.
 Data: <0&#228; &#175;            > 30 E4 08 AF 03 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000203AF08E430, 40 bytes long.
 Data: <&#160;&#216;	&#175;    p  &#175;    > A0 D8 09 AF 03 02 00 00 70 16 0A AF 03 02 00 00 
{71} normal block at 0x00000203AF09DB70, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000203AF09D940, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000203AF09D8F0, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000203AF09DE90, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000203AF09DE40, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000203AF09D760, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000203AF09DC60, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000203AF09D850, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000203AF09D1C0, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000203AF09D350, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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