Task 38610159

Name hif2a_A39_A13_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND6594_0
Workunit 31563107
Created 15 Apr 2026, 7:04:15 UTC
Sent 15 Apr 2026, 7:04:28 UTC
Report deadline 20 Apr 2026, 7:04:28 UTC
Received 15 Apr 2026, 18:43:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 51 min 25 sec
CPU time 5 hours 51 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 497.59 MB
Peak swap size 24.71 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:59:13 (1816): wrapper (7.9.26016): starting
14:59:13 (1816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
14:59:14 (1816): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:59:14 (1816): 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\29\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\29\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
20:43:07 (1816): C:/Windows/system32/cmd.exe exited; CPU time 21085.937500
20:43:07 (1816): 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: 393925867 bytes.
Dumping objects ->
{3835225} normal block at 0x0000020212706070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000202127061C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000020212705F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000020212705BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000202109CFF90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002021276A8B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000020212707D50, 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) : {3835136} normal block at 0x00000202109C8970, 8 bytes long.
 Data: <  P     > 00 00 50 12 02 02 00 00 
{3834534} normal block at 0x0000020212708230, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000202109C8DD0, 8 bytes long.
 Data: < i&#137;     > 00 69 89 12 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000202109D07D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202109B4F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000202109D2620, 16 bytes long.
 Data: <&#248;,              > F8 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202109D1F90, 16 bytes long.
 Data: <&#208;,              > D0 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000202109CCB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000202109D25D0, 16 bytes long.
 Data: <&#168;,              > A8 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202109D18B0, 16 bytes long.
 Data: < ,              > 80 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000202109D1EF0, 16 bytes long.
 Data: <X,              > 58 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202109D2580, 16 bytes long.
 Data: <0,              > 30 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202109CFC10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000202109D1E50, 16 bytes long.
 Data: <x&#182;&#156;             > 78 B6 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202109CC0C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000202109D2170, 16 bytes long.
 Data: <P&#182;&#156;             > 50 B6 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000202109D2490, 16 bytes long.
 Data: <(&#182;&#156;             > 28 B6 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202109D1DB0, 16 bytes long.
 Data: < &#182;&#156;             > 00 B6 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202109D23A0, 16 bytes long.
 Data: <&#216;&#181;&#156;             > D8 B5 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202109D1D10, 16 bytes long.
 Data: <&#176;&#181;&#156;             > B0 B5 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202109D1D60, 16 bytes long.
 Data: < &#181;&#156;             > 88 B5 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000202109CBDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000202109D1BD0, 16 bytes long.
 Data: <`&#181;&#156;             > 60 B5 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000202109CB560, 320 bytes long.
 Data: <&#208;       &#192;&#189;&#156;     > D0 1B 9D 10 02 02 00 00 C0 BD 9C 10 02 02 00 00 
{270} normal block at 0x00000202109D2030, 16 bytes long.
 Data: < ,              > 10 2C 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202109D26C0, 16 bytes long.
 Data: <&#232;+              > E8 2B 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202109CC9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000202109D1860, 16 bytes long.
 Data: <&#192;+              > C0 2B 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202109CBD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000202109D2350, 16 bytes long.
 Data: < +              > 08 2B 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202109D1EA0, 16 bytes long.
 Data: <&#224;*              > E0 2A 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202109D1C70, 16 bytes long.
 Data: <&#184;*              > B8 2A 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000202109D1AE0, 16 bytes long.
 Data: < *              > 90 2A 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202109D2760, 16 bytes long.
 Data: <h*              > 68 2A 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202109D1950, 16 bytes long.
 Data: <@*              > 40 2A 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202109D2530, 16 bytes long.
 Data: <                > 10 03 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000202109D0310, 40 bytes long.
 Data: <0%      &#176;&#168;v     > 30 25 9D 10 02 02 00 00 B0 A8 76 12 02 02 00 00 
{256} normal block at 0x00000202109D23F0, 16 bytes long.
 Data: < *              > 20 2A 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000202109D2260, 16 bytes long.
 Data: <&#248;)              > F8 29 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000202109CBFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000202109D1CC0, 16 bytes long.
 Data: <&#208;)              > D0 29 9D 10 02 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000202109D29D0, 992 bytes long.
 Data: <&#192;       &#160;&#191;&#156;     > C0 1C 9D 10 02 02 00 00 A0 BF 9C 10 02 02 00 00 
{88} normal block at 0x00000202109CC600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000202109C8EC0, 16 bytes long.
 Data: <`&#253;&#156;             > 60 FD 9C 10 02 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000202109CFD60, 40 bytes long.
 Data: <&#192;&#142;&#156;      &#198;&#156;     > C0 8E 9C 10 02 02 00 00 00 C6 9C 10 02 02 00 00 
{65} normal block at 0x00000202109C8920, 16 bytes long.
 Data: < &#234;> &#246;           > 80 EA 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202109C86A0, 16 bytes long.
 Data: <@&#233;> &#246;           > 40 E9 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000202109C8A10, 16 bytes long.
 Data: <&#248;W; &#246;           > F8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202109C9370, 16 bytes long.
 Data: <&#216;W; &#246;           > D8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000202109C8740, 16 bytes long.
 Data: <P ; &#246;           > 50 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000202109C8600, 16 bytes long.
 Data: <0 ; &#246;           > 30 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000202109C9280, 16 bytes long.
 Data: <&#224; ; &#246;           > E0 02 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000202109C8CE0, 16 bytes long.
 Data: <  ; &#246;           > 10 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000202109C9320, 16 bytes long.
 Data: <p ; &#246;           > 70 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000202109C8E20, 16 bytes long.
 Data: < &#192;9 &#246;           > 18 C0 39 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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