Task 38610398

Name hif2a_A28_A06_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0439_0
Workunit 31563307
Created 15 Apr 2026, 9:32:31 UTC
Sent 15 Apr 2026, 9:32:42 UTC
Report deadline 20 Apr 2026, 9:32:42 UTC
Received 15 Apr 2026, 13:41:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 1 hours 39 min 17 sec
CPU time 1 hours 39 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.19 MB
Peak swap size 8.16 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:03:13 (36236): wrapper (7.9.26016): starting
21:03:13 (36236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
21:03:14 (36236): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:03:14 (36236): 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
22:40:18 (36236): C:/Windows/system32/cmd.exe exited; CPU time 5957.437500
22:40:18 (36236): 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: 139384025 bytes.
Dumping objects ->
{3835607} normal block at 0x0000022DB7C9C500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x0000022DB7C9C8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000022DB7C9C490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835574} normal block at 0x0000022DB7C9CFF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000022DB5C34FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835532} normal block at 0x0000022DB7CEB4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x0000022DB7CFE470, 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) : {3835518} normal block at 0x0000022DB5C2E2C0, 8 bytes long.
 Data: <  &#191;&#181;-   > 00 00 BF B5 2D 02 00 00 
{3834786} normal block at 0x0000022DB7CFEAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000022DB5C2E270, 8 bytes long.
 Data: <&#176;G&#215;&#183;-   > B0 47 D7 B7 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022DB5C212A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022DB5C227B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000022DB5C365F0, 16 bytes long.
 Data: <Hm&#195;&#181;-           > 48 6D C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022DB5C36190, 16 bytes long.
 Data: < m&#195;&#181;-           > 20 6D C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022DB5C2FCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000022DB5C367D0, 16 bytes long.
 Data: < l&#195;&#181;-           > F8 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022DB5C36320, 16 bytes long.
 Data: <&#208;l&#195;&#181;-           > D0 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022DB5C362D0, 16 bytes long.
 Data: <&#168;l&#195;&#181;-           > A8 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022DB5C365A0, 16 bytes long.
 Data: < l&#195;&#181;-           > 80 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022DB5C34C20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000022DB5C36140, 16 bytes long.
 Data: <  &#193;&#181;-           > E8 F5 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022DB5C2FC00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000022DB5C35FB0, 16 bytes long.
 Data: <&#192; &#193;&#181;-           > C0 F5 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022DB5C36550, 16 bytes long.
 Data: <  &#193;&#181;-           > 98 F5 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022DB5C361E0, 16 bytes long.
 Data: <p &#193;&#181;-           > 70 F5 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022DB5C35CE0, 16 bytes long.
 Data: <H &#193;&#181;-           > 48 F5 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022DB5C36500, 16 bytes long.
 Data: <  &#193;&#181;-           > 20 F5 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022DB5C35DD0, 16 bytes long.
 Data: <  &#193;&#181;-           > F8 F4 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022DB5C30680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000022DB5C36370, 16 bytes long.
 Data: <&#208; &#193;&#181;-           > D0 F4 C1 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022DB5C1F4D0, 320 bytes long.
 Data: <pc&#195;&#181;-     &#195;&#181;-   > 70 63 C3 B5 2D 02 00 00 80 06 C3 B5 2D 02 00 00 
{280} normal block at 0x0000022DB5C35D80, 16 bytes long.
 Data: <`l&#195;&#181;-           > 60 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022DB5C36280, 16 bytes long.
 Data: <8l&#195;&#181;-           > 38 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022DB5C2FAE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000022DB5C35F10, 16 bytes long.
 Data: < l&#195;&#181;-           > 10 6C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022DB5C30200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000022DB5C360A0, 16 bytes long.
 Data: <Xk&#195;&#181;-           > 58 6B C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022DB5C364B0, 16 bytes long.
 Data: <0k&#195;&#181;-           > 30 6B C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022DB5C36960, 16 bytes long.
 Data: < k&#195;&#181;-           > 08 6B C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022DB5C36780, 16 bytes long.
 Data: < j&#195;&#181;-           > E0 6A C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022DB5C35D30, 16 bytes long.
 Data: <&#184;j&#195;&#181;-           > B8 6A C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022DB5C36000, 16 bytes long.
 Data: < j&#195;&#181;-           > 90 6A C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022DB5C360F0, 16 bytes long.
 Data: <pM&#195;&#181;-           > 70 4D C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022DB5C34D70, 40 bytes long.
 Data: < `&#195;&#181;-    &#180;&#206;&#183;-   > F0 60 C3 B5 2D 02 00 00 F0 B4 CE B7 2D 02 00 00 
{266} normal block at 0x0000022DB5C35BA0, 16 bytes long.
 Data: <pj&#195;&#181;-           > 70 6A C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022DB5C36460, 16 bytes long.
 Data: <Hj&#195;&#181;-           > 48 6A C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022DB5C2FF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000022DB5C35C90, 16 bytes long.
 Data: < j&#195;&#181;-           > 20 6A C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022DB5C36A20, 992 bytes long.
 Data: < \&#195;&#181;-   ` &#194;&#181;-   > 90 5C C3 B5 2D 02 00 00 60 FF C2 B5 2D 02 00 00 
{98} normal block at 0x0000022DB5C30320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000022DB5C2E310, 16 bytes long.
 Data: < L&#195;&#181;-           > 90 4C C3 B5 2D 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022DB5C34C90, 40 bytes long.
 Data: <  &#194;&#181;-     &#195;&#181;-   > 10 E3 C2 B5 2D 02 00 00 20 03 C3 B5 2D 02 00 00 
{73} normal block at 0x0000022DB5C2DC30, 16 bytes long.
 Data: <  &#210;^            > 80 EA D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022DB5C2E130, 16 bytes long.
 Data: <@ &#210;^            > 40 E9 D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022DB5C2D870, 16 bytes long.
 Data: < W&#207;^            > F8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022DB5C2E1D0, 16 bytes long.
 Data: <&#216;W&#207;^            > D8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022DB5C2DD70, 16 bytes long.
 Data: <P &#207;^            > 50 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022DB5C2DDC0, 16 bytes long.
 Data: <0 &#207;^            > 30 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022DB5C2D5F0, 16 bytes long.
 Data: <  &#207;^            > E0 02 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022DB5C2E220, 16 bytes long.
 Data: <  &#207;^            > 10 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022DB5C2D730, 16 bytes long.
 Data: <p &#207;^            > 70 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022DB5C2E180, 16 bytes long.
 Data: < &#192;&#205;^            > 18 C0 CD 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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