Task 38643864

Name shp2_A21_A07_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND7435_1
Workunit 31589866
Created 7 May 2026, 21:40:20 UTC
Sent 7 May 2026, 21:40:25 UTC
Report deadline 12 May 2026, 21:40:25 UTC
Received 8 May 2026, 10:34:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 11 hours 18 min 18 sec
CPU time 11 hours 18 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 904.62 MB
Peak swap size 10.18 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
01:25:15 (30264): wrapper (7.9.26016): starting
01:25:15 (30264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
01:25:16 (30264): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:25:16 (30264): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
12:33:20 (30264): C:/Windows/system32/cmd.exe exited; CPU time 40698.625000
12:33:20 (30264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 683579779 bytes.
Dumping objects ->
{3835297} normal block at 0x000001614DD7D110, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001614DD7D0A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001614DD7C9A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001614BF30760, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001614BF306F0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001614DDC3CD0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001614DE19160, 102 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) : {3835208} normal block at 0x000001614BF2DA70, 8 bytes long.
 Data: <  MLa   > 00 00 4D 4C 61 01 00 00 
{3834567} normal block at 0x000001614DE19370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001614BF2D390, 8 bytes long.
 Data: < &#215;&#241;Ka   > 20 D7 F1 4B 61 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001614BF21290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001614BF222C0, 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 0x000001614BF35A30, 16 bytes long.
 Data: <&#168;i&#243;Ka           > A8 69 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001614BF35AD0, 16 bytes long.
 Data: < i&#243;Ka           > 80 69 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001614BF31760, 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 0x000001614BF359E0, 16 bytes long.
 Data: <Xi&#243;Ka           > 58 69 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001614BF363E0, 16 bytes long.
 Data: <0i&#243;Ka           > 30 69 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001614BF360C0, 16 bytes long.
 Data: < i&#243;Ka           > 08 69 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001614BF35990, 16 bytes long.
 Data: <&#224;h&#243;Ka           > E0 68 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001614BF308B0, 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 0x000001614BF35F80, 16 bytes long.
 Data: <X &#242;Ka           > 58 07 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001614BF31700, 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 0x000001614BF35EE0, 16 bytes long.
 Data: <0 &#242;Ka           > 30 07 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001614BF35CB0, 16 bytes long.
 Data: <  &#242;Ka           > 08 07 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001614BF35940, 16 bytes long.
 Data: <&#224; &#242;Ka           > E0 06 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001614BF365C0, 16 bytes long.
 Data: <&#184; &#242;Ka           > B8 06 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001614BF358F0, 16 bytes long.
 Data: <  &#242;Ka           > 90 06 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001614BF35C10, 16 bytes long.
 Data: <h &#242;Ka           > 68 06 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001614BF312E0, 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 0x000001614BF358A0, 16 bytes long.
 Data: <@ &#242;Ka           > 40 06 F2 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001614BF20640, 320 bytes long.
 Data: <&#160;X&#243;Ka   &#224; &#243;Ka   > A0 58 F3 4B 61 01 00 00 E0 12 F3 4B 61 01 00 00 
{275} normal block at 0x000001614BF362F0, 16 bytes long.
 Data: <&#192;h&#243;Ka           > C0 68 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001614BF35BC0, 16 bytes long.
 Data: < h&#243;Ka           > 98 68 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001614BF31100, 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 0x000001614BF35850, 16 bytes long.
 Data: <ph&#243;Ka           > 70 68 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001614BF31580, 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 0x000001614BF356C0, 16 bytes long.
 Data: <&#184;g&#243;Ka           > B8 67 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001614BF36070, 16 bytes long.
 Data: < g&#243;Ka           > 90 67 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001614BF35B70, 16 bytes long.
 Data: <hg&#243;Ka           > 68 67 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001614BF362A0, 16 bytes long.
 Data: <@g&#243;Ka           > 40 67 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001614BF36020, 16 bytes long.
 Data: < g&#243;Ka           > 18 67 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001614BF35DA0, 16 bytes long.
 Data: <&#240;f&#243;Ka           > F0 66 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001614BF36430, 16 bytes long.
 Data: <@ &#243;Ka           > 40 08 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001614BF30840, 40 bytes long.
 Data: <0d&#243;Ka   &#208;<&#220;Ma   > 30 64 F3 4B 61 01 00 00 D0 3C DC 4D 61 01 00 00 
{261} normal block at 0x000001614BF36110, 16 bytes long.
 Data: <&#208;f&#243;Ka           > D0 66 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001614BF35E90, 16 bytes long.
 Data: <&#168;f&#243;Ka           > A8 66 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001614BF30E60, 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 0x000001614BF35800, 16 bytes long.
 Data: < f&#243;Ka           > 80 66 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001614BF36680, 992 bytes long.
 Data: < X&#243;Ka   ` &#243;Ka   > 00 58 F3 4B 61 01 00 00 60 0E F3 4B 61 01 00 00 
{93} normal block at 0x000001614BF314C0, 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 0x000001614BF2D340, 16 bytes long.
 Data: <p &#243;Ka           > 70 03 F3 4B 61 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001614BF30370, 40 bytes long.
 Data: <@&#211;&#242;Ka   &#192; &#243;Ka   > 40 D3 F2 4B 61 01 00 00 C0 14 F3 4B 61 01 00 00 
{70} normal block at 0x000001614BF2D6B0, 16 bytes long.
 Data: < &#234;'&#219;&#247;           > 80 EA 27 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001614BF2DDE0, 16 bytes long.
 Data: <@&#233;'&#219;&#247;           > 40 E9 27 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001614BF2D570, 16 bytes long.
 Data: <&#248;W$&#219;&#247;           > F8 57 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001614BF2D700, 16 bytes long.
 Data: <&#216;W$&#219;&#247;           > D8 57 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001614BF2DCA0, 16 bytes long.
 Data: <P $&#219;&#247;           > 50 04 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001614BF2D2F0, 16 bytes long.
 Data: <0 $&#219;&#247;           > 30 04 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001614BF2DB60, 16 bytes long.
 Data: <&#224; $&#219;&#247;           > E0 02 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001614BF2DA20, 16 bytes long.
 Data: <  $&#219;&#247;           > 10 04 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001614BF2D200, 16 bytes long.
 Data: <p $&#219;&#247;           > 70 04 24 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001614BF2E010, 16 bytes long.
 Data: < &#192;"&#219;&#247;           > 18 C0 22 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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