Task 38613678

Name hif2a_A12_A23_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4411_0
Workunit 31566121
Created 16 Apr 2026, 23:56:49 UTC
Sent 16 Apr 2026, 23:56:52 UTC
Report deadline 21 Apr 2026, 23:56:52 UTC
Received 17 Apr 2026, 1:44:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 1 hours 46 min 1 sec
CPU time 1 hours 46 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.59 MB
Peak swap size 12.78 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:01:25 (6680): wrapper (7.9.26016): starting
20:01:25 (6680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
20:01:26 (6680): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:26 (6680): 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
21:44:02 (6680): C:/Windows/system32/cmd.exe exited; CPU time 6361.312500
21:44:02 (6680): 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: 139458791 bytes.
Dumping objects ->
{3835629} normal block at 0x0000020BA35398D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x0000020BA353A120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000020BA353A040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x0000020BA353A510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000020BA353A190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000020BA184DA40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000020BA3500E00, 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) : {3835540} normal block at 0x0000020BA181DD60, 8 bytes long.
 Data: <  ~&#161;    > 00 00 7E A1 0B 02 00 00 
{3834735} normal block at 0x0000020BA3501380, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000020BA181DE50, 8 bytes long.
 Data: <&#160;&#218; &#161;    > A0 DA 80 A1 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000020BA1811890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000020BA1811CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000020BA18284C0, 16 bytes long.
 Data: <&#248; &#130;&#161;            > F8 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000020BA1828880, 16 bytes long.
 Data: <&#208; &#130;&#161;            > D0 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020BA18205C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000020BA1827CA0, 16 bytes long.
 Data: <&#168; &#130;&#161;            > A8 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020BA1828150, 16 bytes long.
 Data: <  &#130;&#161;            > 80 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020BA1828790, 16 bytes long.
 Data: <X &#130;&#161;            > 58 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020BA1828330, 16 bytes long.
 Data: <0 &#130;&#161;            > 30 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020BA1826560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000020BA1827ED0, 16 bytes long.
 Data: <&#248;&#245; &#161;            > F8 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020BA181F840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000020BA18285B0, 16 bytes long.
 Data: <&#208;&#245; &#161;            > D0 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BA1828470, 16 bytes long.
 Data: <&#168;&#245; &#161;            > A8 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BA1828100, 16 bytes long.
 Data: < &#245; &#161;            > 80 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BA1827BB0, 16 bytes long.
 Data: <X&#245; &#161;            > 58 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BA1827D40, 16 bytes long.
 Data: <0&#245; &#161;            > 30 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BA1827F70, 16 bytes long.
 Data: < &#245; &#161;            > 08 F5 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BA18201A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000020BA1828830, 16 bytes long.
 Data: <&#224;&#244; &#161;            > E0 F4 80 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BA180F4E0, 320 bytes long.
 Data: <0 &#130;&#161;    &#160; &#130;&#161;    > 30 88 82 A1 0B 02 00 00 A0 01 82 A1 0B 02 00 00 
{284} normal block at 0x0000020BA1828240, 16 bytes long.
 Data: <  &#130;&#161;            > 10 8D 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BA1827FC0, 16 bytes long.
 Data: <&#232;&#140;&#130;&#161;            > E8 8C 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BA18202C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000020BA1828A10, 16 bytes long.
 Data: <&#192;&#140;&#130;&#161;            > C0 8C 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BA1820320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000020BA1827E80, 16 bytes long.
 Data: < &#140;&#130;&#161;            > 08 8C 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BA1828420, 16 bytes long.
 Data: <&#224;&#139;&#130;&#161;            > E0 8B 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BA18289C0, 16 bytes long.
 Data: <&#184;&#139;&#130;&#161;            > B8 8B 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BA1828290, 16 bytes long.
 Data: < &#139;&#130;&#161;            > 90 8B 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BA1828970, 16 bytes long.
 Data: <h&#139;&#130;&#161;            > 68 8B 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BA1827F20, 16 bytes long.
 Data: <@&#139;&#130;&#161;            > 40 8B 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BA18282E0, 16 bytes long.
 Data: <&#208;e&#130;&#161;            > D0 65 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BA18265D0, 40 bytes long.
 Data: <&#224;&#130;&#130;&#161;    @&#218;&#132;&#161;    > E0 82 82 A1 0B 02 00 00 40 DA 84 A1 0B 02 00 00 
{270} normal block at 0x0000020BA1828920, 16 bytes long.
 Data: < &#139;&#130;&#161;            > 20 8B 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BA1828740, 16 bytes long.
 Data: <&#248;&#138;&#130;&#161;            > F8 8A 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BA181FFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000020BA18287E0, 16 bytes long.
 Data: <&#208;&#138;&#130;&#161;            > D0 8A 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BA1828AD0, 992 bytes long.
 Data: <&#224;&#135;&#130;&#161;    &#192;&#255; &#161;    > E0 87 82 A1 0B 02 00 00 C0 FF 81 A1 0B 02 00 00 
{102} normal block at 0x0000020BA1820140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000020BA181D9F0, 16 bytes long.
 Data: <0c&#130;&#161;            > 30 63 82 A1 0B 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000020BA1826330, 40 bytes long.
 Data: <&#240;&#217; &#161;    @ &#130;&#161;    > F0 D9 81 A1 0B 02 00 00 40 01 82 A1 0B 02 00 00 
{79} normal block at 0x0000020BA181E0D0, 16 bytes long.
 Data: < &#234;&#203;&#202;&#247;           > 80 EA CB CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000020BA181E260, 16 bytes long.
 Data: <@&#233;&#203;&#202;&#247;           > 40 E9 CB CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020BA181E2B0, 16 bytes long.
 Data: <&#248;W&#200;&#202;&#247;           > F8 57 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020BA181E3F0, 16 bytes long.
 Data: <&#216;W&#200;&#202;&#247;           > D8 57 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020BA181D950, 16 bytes long.
 Data: <P &#200;&#202;&#247;           > 50 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020BA181D860, 16 bytes long.
 Data: <0 &#200;&#202;&#247;           > 30 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020BA181DB80, 16 bytes long.
 Data: <&#224; &#200;&#202;&#247;           > E0 02 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020BA181E210, 16 bytes long.
 Data: <  &#200;&#202;&#247;           > 10 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020BA181DB30, 16 bytes long.
 Data: <p &#200;&#202;&#247;           > 70 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BA181DD10, 16 bytes long.
 Data: < &#192;&#198;&#202;&#247;           > 18 C0 C6 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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