Task 38619969

Name HIF2A_2_A02_A24_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND9342_0
Workunit 31571259
Created 19 Apr 2026, 3:44:52 UTC
Sent 19 Apr 2026, 3:45:00 UTC
Report deadline 24 Apr 2026, 3:45:00 UTC
Received 19 Apr 2026, 6:30:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 1 hours 57 min 50 sec
CPU time 1 hours 53 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.59 MB
Peak swap size 18.80 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:33:21 (36868): wrapper (7.9.26016): starting
06:33:21 (36868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
06:33:22 (36868): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:33:22 (36868): 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\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\BOINC\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
08:30:29 (36868): C:/Windows/system32/cmd.exe exited; CPU time 6791.625000
08:30:29 (36868): 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: 111239647 bytes.
Dumping objects ->
{3835250} normal block at 0x000001B4074DA210, 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 0x000001B4074DA050, 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 0x000001B4074DA2F0, 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 0x000001B4074DA4B0, 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 0x000001B4074B03F0, 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 0x000001B409475520, 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 0x000001B4074AD7E0, 8 bytes long.
 Data: <  &#160; &#180;   > 00 00 A0 07 B4 01 00 00 
{3833959} normal block at 0x000001B4074AD420, 8 bytes long.
 Data: <&#208;&#214;I &#180;   > D0 D6 49 07 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B4074A0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B4074A2310, 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 0x000001B4074B5B80, 16 bytes long.
 Data: <&#184;iK &#180;           > B8 69 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B4074B6260, 16 bytes long.
 Data: < iK &#180;           > 90 69 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B4074B1750, 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 0x000001B4074B61C0, 16 bytes long.
 Data: <hiK &#180;           > 68 69 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B4074B5D60, 16 bytes long.
 Data: <@iK &#180;           > 40 69 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B4074B6080, 16 bytes long.
 Data: < iK &#180;           > 18 69 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B4074B6030, 16 bytes long.
 Data: <&#240;hK &#180;           > F0 68 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B4074B0770, 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 0x000001B4074B6120, 16 bytes long.
 Data: <hUK &#180;           > 68 55 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4074B0D30, 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 0x000001B4074B5D10, 16 bytes long.
 Data: <@UK &#180;           > 40 55 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B4074B5B30, 16 bytes long.
 Data: < UK &#180;           > 18 55 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B4074B5C20, 16 bytes long.
 Data: <&#240;TK &#180;           > F0 54 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B4074B6300, 16 bytes long.
 Data: <&#200;TK &#180;           > C8 54 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4074B6530, 16 bytes long.
 Data: <&#160;TK &#180;           > A0 54 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B4074B5AE0, 16 bytes long.
 Data: <xTK &#180;           > 78 54 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B4074B0C10, 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 0x000001B4074B65D0, 16 bytes long.
 Data: <PTK &#180;           > 50 54 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B4074B5450, 320 bytes long.
 Data: <&#208;eK &#180;     K &#180;   > D0 65 4B 07 B4 01 00 00 10 0C 4B 07 B4 01 00 00 
{275} normal block at 0x000001B4074B64E0, 16 bytes long.
 Data: <&#208;hK &#180;           > D0 68 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B4074B6440, 16 bytes long.
 Data: <&#168;hK &#180;           > A8 68 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B4074B19F0, 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 0x000001B4074B5810, 16 bytes long.
 Data: < hK &#180;           > 80 68 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B4074B1030, 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 0x000001B4074B5A90, 16 bytes long.
 Data: <&#200;gK &#180;           > C8 67 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B4074B5F90, 16 bytes long.
 Data: <&#160;gK &#180;           > A0 67 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B4074B5CC0, 16 bytes long.
 Data: <xgK &#180;           > 78 67 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B4074B63F0, 16 bytes long.
 Data: <PgK &#180;           > 50 67 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4074B5720, 16 bytes long.
 Data: <(gK &#180;           > 28 67 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B4074B5F40, 16 bytes long.
 Data: < gK &#180;           > 00 67 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4074B5A40, 16 bytes long.
 Data: <  K &#180;           > 00 07 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B4074B0700, 40 bytes long.
 Data: <@ZK &#180;    UG	&#180;   > 40 5A 4B 07 B4 01 00 00 20 55 47 09 B4 01 00 00 
{261} normal block at 0x000001B4074B5EF0, 16 bytes long.
 Data: <&#224;fK &#180;           > E0 66 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B4074B58B0, 16 bytes long.
 Data: <&#184;fK &#180;           > B8 66 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B4074B1990, 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 0x000001B4074B6580, 16 bytes long.
 Data: < fK &#180;           > 90 66 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B4074B6690, 992 bytes long.
 Data: < eK &#180;     K &#180;   > 80 65 4B 07 B4 01 00 00 90 19 4B 07 B4 01 00 00 
{93} normal block at 0x000001B4074B16F0, 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 0x000001B4074AD510, 16 bytes long.
 Data: <&#176; K &#180;           > B0 05 4B 07 B4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B4074B05B0, 40 bytes long.
 Data: < &#213;J &#180;   &#240; K &#180;   > 10 D5 4A 07 B4 01 00 00 F0 16 4B 07 B4 01 00 00 
{70} normal block at 0x000001B4074ADDD0, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B4074AD4C0, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B4074ADD30, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B4074AD2E0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B4074AD1A0, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B4074ADEC0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B4074AD3D0, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B4074AD740, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B4074AD6F0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B4074AD790, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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