Task 38606948

Name hif2a_A04_A15_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3203_1
Workunit 31560279
Created 14 Apr 2026, 8:21:06 UTC
Sent 14 Apr 2026, 8:28:15 UTC
Report deadline 19 Apr 2026, 8:28:15 UTC
Received 14 Apr 2026, 12:54:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 4 hours 25 min 38 sec
CPU time 4 hours 16 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.65 MB
Peak swap size 3.41 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:29:31 (14948): wrapper (7.9.26016): starting
10:29:31 (14948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
10:29:32 (14948): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:29:32 (14948): 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
14:53:57 (14948): C:/Windows/system32/cmd.exe exited; CPU time 15398.156250
14:53:57 (14948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 190512885 bytes.
Dumping objects ->
{3835309} normal block at 0x00000210D2CF4F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000210D2CF4D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000210D0FA6B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x00000210D0FA6A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x00000210D0FA6960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x00000210D2C69250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x00000210D0FFE9E0, 141 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) : {3835220} normal block at 0x00000210D0F9D0C0, 8 bytes long.
 Data: <  :&#209;    > 00 00 3A D1 10 02 00 00 
{3834573} normal block at 0x00000210D0FFE910, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000210D0F9D570, 8 bytes long.
 Data: <&#240;&#197;&#252;&#208;    > F0 C5 FC D0 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000210D0F90C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000210D0F925B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000210D0FA7560, 16 bytes long.
 Data: <&#232;&#131;&#250;&#208;            > E8 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210D0FA7F10, 16 bytes long.
 Data: <&#192;&#131;&#250;&#208;            > C0 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210D0FA0580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000210D0FA7BA0, 16 bytes long.
 Data: < &#131;&#250;&#208;            > 98 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210D0FA7C90, 16 bytes long.
 Data: <p&#131;&#250;&#208;            > 70 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210D0FA7EC0, 16 bytes long.
 Data: <H&#131;&#250;&#208;            > 48 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210D0FA77E0, 16 bytes long.
 Data: < &#131;&#250;&#208;            > 20 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000210D0FA6D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000210D0FA7510, 16 bytes long.
 Data: <&#168;&#252;&#248;&#208;            > A8 FC F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000210D0FA1300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000210D0FA7E70, 16 bytes long.
 Data: < &#252;&#248;&#208;            > 80 FC F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210D0FA7DD0, 16 bytes long.
 Data: <X&#252;&#248;&#208;            > 58 FC F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210D0FA74C0, 16 bytes long.
 Data: <0&#252;&#248;&#208;            > 30 FC F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210D0FA76F0, 16 bytes long.
 Data: < &#252;&#248;&#208;            > 08 FC F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210D0FA7470, 16 bytes long.
 Data: <&#224;&#251;&#248;&#208;            > E0 FB F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210D0FA7B00, 16 bytes long.
 Data: <&#184;&#251;&#248;&#208;            > B8 FB F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000210D0FA0700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000210D0FA7AB0, 16 bytes long.
 Data: < &#251;&#248;&#208;            > 90 FB F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000210D0F8FB90, 320 bytes long.
 Data: <&#176;z&#250;&#208;      &#250;&#208;    > B0 7A FA D0 10 02 00 00 00 07 FA D0 10 02 00 00 
{273} normal block at 0x00000210D0FA7B50, 16 bytes long.
 Data: < &#131;&#250;&#208;            > 00 83 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210D0FA75B0, 16 bytes long.
 Data: <&#216;&#130;&#250;&#208;            > D8 82 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000210D0FA07C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000210D0FA8000, 16 bytes long.
 Data: <&#176;&#130;&#250;&#208;            > B0 82 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210D0FA0C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000210D0FA7CE0, 16 bytes long.
 Data: <&#248; &#250;&#208;            > F8 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210D0FA7330, 16 bytes long.
 Data: <&#208; &#250;&#208;            > D0 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210D0FA7420, 16 bytes long.
 Data: <&#168; &#250;&#208;            > A8 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210D0FA7C40, 16 bytes long.
 Data: <  &#250;&#208;            > 80 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210D0FA7FB0, 16 bytes long.
 Data: <X &#250;&#208;            > 58 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210D0FA7A60, 16 bytes long.
 Data: <0 &#250;&#208;            > 30 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210D0FA7790, 16 bytes long.
 Data: <&#224;l&#250;&#208;            > E0 6C FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210D0FA6CE0, 40 bytes long.
 Data: < w&#250;&#208;    P&#146;&#198;&#210;    > 90 77 FA D0 10 02 00 00 50 92 C6 D2 10 02 00 00 
{259} normal block at 0x00000210D0FA7D80, 16 bytes long.
 Data: <  &#250;&#208;            > 10 81 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210D0FA7A10, 16 bytes long.
 Data: <&#232; &#250;&#208;            > E8 80 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000210D0FA0A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000210D0FA7920, 16 bytes long.
 Data: <&#192; &#250;&#208;            > C0 80 FA D0 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000210D0FA80C0, 992 bytes long.
 Data: < y&#250;&#208;      &#250;&#208;    > 20 79 FA D0 10 02 00 00 00 0A FA D0 10 02 00 00 
{91} normal block at 0x00000210D0FA0A60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000210D0F9D520, 16 bytes long.
 Data: <&#240;&#208;&#248;&#208;            > F0 D0 F8 D0 10 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000210D0F8D0F0, 40 bytes long.
 Data: < &#213;&#249;&#208;    ` &#250;&#208;    > 20 D5 F9 D0 10 02 00 00 60 0A FA D0 10 02 00 00 
{68} normal block at 0x00000210D0F9DCA0, 16 bytes long.
 Data: < &#234;]&#180;&#247;           > 80 EA 5D B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210D0F9D430, 16 bytes long.
 Data: <@&#233;]&#180;&#247;           > 40 E9 5D B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210D0F9D2A0, 16 bytes long.
 Data: <&#248;WZ&#180;&#247;           > F8 57 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210D0F9D390, 16 bytes long.
 Data: <&#216;WZ&#180;&#247;           > D8 57 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210D0F9D070, 16 bytes long.
 Data: <P Z&#180;&#247;           > 50 04 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210D0F9DB10, 16 bytes long.
 Data: <0 Z&#180;&#247;           > 30 04 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210D0F9DBB0, 16 bytes long.
 Data: <&#224; Z&#180;&#247;           > E0 02 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210D0F9D840, 16 bytes long.
 Data: <  Z&#180;&#247;           > 10 04 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210D0F9D2F0, 16 bytes long.
 Data: <p Z&#180;&#247;           > 70 04 5A B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000210D0F9D250, 16 bytes long.
 Data: < &#192;X&#180;&#247;           > 18 C0 58 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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