Task 38617889

Name HIF2A_2_A02_A08_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND0355_2
Workunit 31568908
Created 18 Apr 2026, 8:16:00 UTC
Sent 18 Apr 2026, 8:16:12 UTC
Report deadline 23 Apr 2026, 8:16:12 UTC
Received 19 Apr 2026, 0:29:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642029
Run time 1 hours 46 min 11 sec
CPU time 1 hours 46 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,107.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.38 MB
Peak swap size 6.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:44:40 (37324): wrapper (7.9.26016): starting
00:44:40 (37324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
00:44:41 (37324): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:44:41 (37324): 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\18\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\18\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
02:29:05 (37324): C:/Windows/system32/cmd.exe exited; CPU time 6371.734375
02:29:05 (37324): 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: 134659985 bytes.
Dumping objects ->
{3835524} normal block at 0x00000178EC2499F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x00000178EC249750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000178EC249910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x00000178EC249440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000178EC2492F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x00000178EDF141B0, 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) : {3835436} normal block at 0x00000178EC21D9C0, 8 bytes long.
 Data: <  g&#236;x   > 00 00 67 EC 78 01 00 00 
{3833969} normal block at 0x00000178EC21E1E0, 8 bytes long.
 Data: <&#176;&#219; &#236;x   > B0 DB 20 EC 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000178EC2108F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000178EC211CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000178EC225A90, 16 bytes long.
 Data: <&#232;k"&#236;x           > E8 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000178EC2259F0, 16 bytes long.
 Data: <&#192;k"&#236;x           > C0 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000178EC221600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000178EC225C70, 16 bytes long.
 Data: < k"&#236;x           > 98 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000178EC226620, 16 bytes long.
 Data: <pk"&#236;x           > 70 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000178EC226490, 16 bytes long.
 Data: <Hk"&#236;x           > 48 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000178EC2259A0, 16 bytes long.
 Data: < k"&#236;x           > 20 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000178EC21FA60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000178EC226080, 16 bytes long.
 Data: < &#202; &#236;x           > 08 CA 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000178EC2212A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000178EC225DB0, 16 bytes long.
 Data: <&#224;&#201; &#236;x           > E0 C9 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000178EC2266C0, 16 bytes long.
 Data: <&#184;&#201; &#236;x           > B8 C9 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000178EC226440, 16 bytes long.
 Data: < &#201; &#236;x           > 90 C9 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000178EC226120, 16 bytes long.
 Data: <h&#201; &#236;x           > 68 C9 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000178EC2263A0, 16 bytes long.
 Data: <@&#201; &#236;x           > 40 C9 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000178EC226850, 16 bytes long.
 Data: < &#201; &#236;x           > 18 C9 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000178EC221960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000178EC225C20, 16 bytes long.
 Data: <&#240;&#200; &#236;x           > F0 C8 20 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000178EC20C8F0, 320 bytes long.
 Data: < \"&#236;x   ` "&#236;x   > 20 5C 22 EC 78 01 00 00 60 19 22 EC 78 01 00 00 
{280} normal block at 0x00000178EC2263F0, 16 bytes long.
 Data: < k"&#236;x           > 00 6B 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000178EC2265D0, 16 bytes long.
 Data: <&#216;j"&#236;x           > D8 6A 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000178EC2215A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000178EC225E50, 16 bytes long.
 Data: <&#176;j"&#236;x           > B0 6A 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000178EC221840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000178EC226260, 16 bytes long.
 Data: <&#248;i"&#236;x           > F8 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000178EC226350, 16 bytes long.
 Data: <&#208;i"&#236;x           > D0 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000178EC226300, 16 bytes long.
 Data: <&#168;i"&#236;x           > A8 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000178EC2260D0, 16 bytes long.
 Data: < i"&#236;x           > 80 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000178EC226210, 16 bytes long.
 Data: <Xi"&#236;x           > 58 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000178EC225F90, 16 bytes long.
 Data: <0i"&#236;x           > 30 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000178EC225B80, 16 bytes long.
 Data: <0&#248;!&#236;x           > 30 F8 21 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000178EC21F830, 40 bytes long.
 Data: < ["&#236;x   &#176;A&#241;&#237;x   > 80 5B 22 EC 78 01 00 00 B0 41 F1 ED 78 01 00 00 
{266} normal block at 0x00000178EC226670, 16 bytes long.
 Data: < i"&#236;x           > 10 69 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000178EC225B30, 16 bytes long.
 Data: <&#232;h"&#236;x           > E8 68 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000178EC221C60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000178EC225FE0, 16 bytes long.
 Data: <&#192;h"&#236;x           > C0 68 22 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000178EC2268C0, 992 bytes long.
 Data: <&#224;_"&#236;x   ` "&#236;x   > E0 5F 22 EC 78 01 00 00 60 1C 22 EC 78 01 00 00 
{98} normal block at 0x00000178EC221AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000178EC21E140, 16 bytes long.
 Data: <&#192;&#247;!&#236;x           > C0 F7 21 EC 78 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000178EC21F7C0, 40 bytes long.
 Data: <@&#225;!&#236;x   &#224; "&#236;x   > 40 E1 21 EC 78 01 00 00 E0 1A 22 EC 78 01 00 00 
{75} normal block at 0x00000178EC21D420, 16 bytes long.
 Data: < &#234;&#177;&#180;&#247;           > 80 EA B1 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000178EC21DA10, 16 bytes long.
 Data: <@&#233;&#177;&#180;&#247;           > 40 E9 B1 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000178EC21D920, 16 bytes long.
 Data: <&#248;W&#174;&#180;&#247;           > F8 57 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000178EC21E0A0, 16 bytes long.
 Data: <&#216;W&#174;&#180;&#247;           > D8 57 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000178EC21E050, 16 bytes long.
 Data: <P &#174;&#180;&#247;           > 50 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000178EC21DAB0, 16 bytes long.
 Data: <0 &#174;&#180;&#247;           > 30 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000178EC21D4C0, 16 bytes long.
 Data: <&#224; &#174;&#180;&#247;           > E0 02 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000178EC21E0F0, 16 bytes long.
 Data: <  &#174;&#180;&#247;           > 10 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000178EC21D970, 16 bytes long.
 Data: <p &#174;&#180;&#247;           > 70 04 AE B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000178EC21DB50, 16 bytes long.
 Data: < &#192;&#172;&#180;&#247;           > 18 C0 AC B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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