Task 38613656

Name hif2a_A02_A24_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9486_1
Workunit 31565744
Created 16 Apr 2026, 23:38:11 UTC
Sent 16 Apr 2026, 23:38:35 UTC
Report deadline 21 Apr 2026, 23:38:35 UTC
Received 17 Apr 2026, 3:45:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651551
Run time 3 hours 56 min 36 sec
CPU time 3 hours 42 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,126.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.49 MB
Peak swap size 3.41 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:48:57 (9296): wrapper (7.9.26016): starting
01:48:57 (9296): 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
01:48:58 (9296): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:48:58 (9296): 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
05:44:54 (9296): C:/Windows/system32/cmd.exe exited; CPU time 13327.734375
05:44:54 (9296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 185734437 bytes.
Dumping objects ->
{3835221} normal block at 0x000001F373E1B150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001F373DF50B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001F373DF5510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001F373DF5040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001F373DF5430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001F375A7B280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835135} normal block at 0x000001F373E5A650, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835132} normal block at 0x000001F373DED650, 8 bytes long.
 Data: <  $t&#243;   > 00 00 24 74 F3 01 00 00 
{3834535} normal block at 0x000001F373E5A7F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001F373DED740, 8 bytes long.
 Data: <p&#215;&#221;s&#243;   > 70 D7 DD 73 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F373DE1420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F373DE24C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001F373DF58B0, 16 bytes long.
 Data: <Xj&#223;s&#243;           > 58 6A DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F373DF5810, 16 bytes long.
 Data: <0j&#223;s&#243;           > 30 6A DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F373DF0FB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001F373DF5AE0, 16 bytes long.
 Data: < j&#223;s&#243;           > 08 6A DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F373DF5D60, 16 bytes long.
 Data: <&#224;i&#223;s&#243;           > E0 69 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F373DF59F0, 16 bytes long.
 Data: <&#184;i&#223;s&#243;           > B8 69 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F373DF57C0, 16 bytes long.
 Data: < i&#223;s&#243;           > 90 69 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F373DF54A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001F373DF6620, 16 bytes long.
 Data: <H	&#223;s&#243;           > 48 09 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F373DF1310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001F373DF5FE0, 16 bytes long.
 Data: < 	&#223;s&#243;           > 20 09 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F373DF64E0, 16 bytes long.
 Data: <&#248; &#223;s&#243;           > F8 08 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F373DF63F0, 16 bytes long.
 Data: <&#208; &#223;s&#243;           > D0 08 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F373DF5F90, 16 bytes long.
 Data: <&#168; &#223;s&#243;           > A8 08 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F373DF5D10, 16 bytes long.
 Data: <  &#223;s&#243;           > 80 08 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F373DF6350, 16 bytes long.
 Data: <X &#223;s&#243;           > 58 08 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F373DF1190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001F373DF5F40, 16 bytes long.
 Data: <0 &#223;s&#243;           > 30 08 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F373DF0830, 320 bytes long.
 Data: <@_&#223;s&#243;     &#223;s&#243;   > 40 5F DF 73 F3 01 00 00 90 11 DF 73 F3 01 00 00 
{272} normal block at 0x000001F373DF5BD0, 16 bytes long.
 Data: <pi&#223;s&#243;           > 70 69 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F373DF5CC0, 16 bytes long.
 Data: <Hi&#223;s&#243;           > 48 69 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F373DF0F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001F373DF5770, 16 bytes long.
 Data: < i&#223;s&#243;           > 20 69 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F373DF1370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001F373DF5C70, 16 bytes long.
 Data: <hh&#223;s&#243;           > 68 68 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F373DF5A90, 16 bytes long.
 Data: <@h&#223;s&#243;           > 40 68 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F373DF62B0, 16 bytes long.
 Data: < h&#223;s&#243;           > 18 68 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F373DF5950, 16 bytes long.
 Data: <&#240;g&#223;s&#243;           > F0 67 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F373DF6530, 16 bytes long.
 Data: <&#200;g&#223;s&#243;           > C8 67 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F373DF59A0, 16 bytes long.
 Data: <&#160;g&#223;s&#243;           > A0 67 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F373DF5A40, 16 bytes long.
 Data: <pR&#223;s&#243;           > 70 52 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F373DF5270, 40 bytes long.
 Data: <@Z&#223;s&#243;    &#178;&#167;u&#243;   > 40 5A DF 73 F3 01 00 00 80 B2 A7 75 F3 01 00 00 
{258} normal block at 0x000001F373DF5EA0, 16 bytes long.
 Data: < g&#223;s&#243;           > 80 67 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F373DF5B80, 16 bytes long.
 Data: <Xg&#223;s&#243;           > 58 67 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F373DF12B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001F373DF65D0, 16 bytes long.
 Data: <0g&#223;s&#243;           > 30 67 DF 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F373DF6730, 992 bytes long.
 Data: <&#208;e&#223;s&#243;   &#176; &#223;s&#243;   > D0 65 DF 73 F3 01 00 00 B0 12 DF 73 F3 01 00 00 
{90} normal block at 0x000001F373DF0E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001F373DED420, 16 bytes long.
 Data: <&#240;&#228;&#221;s&#243;           > F0 E4 DD 73 F3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F373DDE4F0, 40 bytes long.
 Data: < &#212;&#222;s&#243;     &#223;s&#243;   > 20 D4 DE 73 F3 01 00 00 90 0E DF 73 F3 01 00 00 
{67} normal block at 0x000001F373DEDF60, 16 bytes long.
 Data: < &#234;&#137; &#247;           > 80 EA 89 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F373DED330, 16 bytes long.
 Data: <@&#233;&#137; &#247;           > 40 E9 89 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F373DEDD30, 16 bytes long.
 Data: <&#248;W&#134; &#247;           > F8 57 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F373DED2E0, 16 bytes long.
 Data: <&#216;W&#134; &#247;           > D8 57 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F373DED1A0, 16 bytes long.
 Data: <P &#134; &#247;           > 50 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F373DEDAB0, 16 bytes long.
 Data: <0 &#134; &#247;           > 30 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F373DEDBA0, 16 bytes long.
 Data: <&#224; &#134; &#247;           > E0 02 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F373DEDBF0, 16 bytes long.
 Data: <  &#134; &#247;           > 10 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F373DEDA60, 16 bytes long.
 Data: <p &#134; &#247;           > 70 04 86 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F373DEDF10, 16 bytes long.
 Data: < &#192;&#132; &#247;           > 18 C0 84 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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