Task 38621129

Name hif2a_A20_A19_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND2657_4
Workunit 31571404
Created 19 Apr 2026, 21:56:57 UTC
Sent 19 Apr 2026, 21:57:04 UTC
Report deadline 24 Apr 2026, 21:57:04 UTC
Received 20 Apr 2026, 23:19:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638898
Run time 1 hours 56 min 56 sec
CPU time 1 hours 55 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,492.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.50 MB
Peak swap size 8.09 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:52:24 (25980): wrapper (7.9.26016): starting
09:52:24 (25980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
09:52:25 (25980): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:52:25 (25980): 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
11:48:34 (25980): C:/Windows/system32/cmd.exe exited; CPU time 6947.156250
11:48:34 (25980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 160186277 bytes.
Dumping objects ->
{3835541} normal block at 0x000001BB7FEA8460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001BB7E114E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x000001BB7E114E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835508} normal block at 0x000001BB7E114D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001BB7E114D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835466} normal block at 0x000001BB7FEB5600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835453} normal block at 0x000001BB7E10D970, 8 bytes long.
 Data: <  `~&#187;   > 00 00 60 7E BB 01 00 00 
{3834069} normal block at 0x000001BB7E10D6A0, 8 bytes long.
 Data: < D  &#187;   > 90 44 F1 7F BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001BB7E100AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BB7E102220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001BB7E115AD0, 16 bytes long.
 Data: <&#184;j ~&#187;           > B8 6A 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BB7E116390, 16 bytes long.
 Data: < j ~&#187;           > 90 6A 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BB7E10FEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001BB7E1158F0, 16 bytes long.
 Data: <hj ~&#187;           > 68 6A 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BB7E115800, 16 bytes long.
 Data: <@j ~&#187;           > 40 6A 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BB7E116070, 16 bytes long.
 Data: < j ~&#187;           > 18 6A 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BB7E115620, 16 bytes long.
 Data: < i ~&#187;           > F0 69 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BB7E114F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001BB7E115DA0, 16 bytes long.
 Data: < &#182; ~&#187;           > 88 B6 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BB7E10FE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001BB7E115FD0, 16 bytes long.
 Data: <`&#182; ~&#187;           > 60 B6 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB7E116340, 16 bytes long.
 Data: <8&#182; ~&#187;           > 38 B6 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB7E1161B0, 16 bytes long.
 Data: < &#182; ~&#187;           > 10 B6 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BB7E116250, 16 bytes long.
 Data: < &#181; ~&#187;           > E8 B5 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB7E116200, 16 bytes long.
 Data: <&#192;&#181; ~&#187;           > C0 B5 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB7E115850, 16 bytes long.
 Data: < &#181; ~&#187;           > 98 B5 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB7E10FCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001BB7E115E40, 16 bytes long.
 Data: <p&#181; ~&#187;           > 70 B5 0F 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BB7E0FB570, 320 bytes long.
 Data: <@^ ~&#187;      ~&#187;   > 40 5E 11 7E BB 01 00 00 A0 FC 10 7E BB 01 00 00 
{279} normal block at 0x000001BB7E115EE0, 16 bytes long.
 Data: <&#208;i ~&#187;           > D0 69 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BB7E1164D0, 16 bytes long.
 Data: <&#168;i ~&#187;           > A8 69 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BB7E10FDC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001BB7E115760, 16 bytes long.
 Data: < i ~&#187;           > 80 69 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB7E10FD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001BB7E1159E0, 16 bytes long.
 Data: <&#200;h ~&#187;           > C8 68 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB7E115CB0, 16 bytes long.
 Data: < h ~&#187;           > A0 68 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB7E1157B0, 16 bytes long.
 Data: <xh ~&#187;           > 78 68 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BB7E1162A0, 16 bytes long.
 Data: <Ph ~&#187;           > 50 68 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BB7E116480, 16 bytes long.
 Data: <(h ~&#187;           > 28 68 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB7E1162F0, 16 bytes long.
 Data: < h ~&#187;           > 00 68 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB7E116160, 16 bytes long.
 Data: < N ~&#187;           > E0 4E 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB7E114EE0, 40 bytes long.
 Data: <`a ~&#187;    V  &#187;   > 60 61 11 7E BB 01 00 00 00 56 EB 7F BB 01 00 00 
{265} normal block at 0x000001BB7E115710, 16 bytes long.
 Data: < g ~&#187;           > E0 67 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB7E115D50, 16 bytes long.
 Data: <&#184;g ~&#187;           > B8 67 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BB7E10F8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001BB7E116430, 16 bytes long.
 Data: < g ~&#187;           > 90 67 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BB7E116790, 992 bytes long.
 Data: <0d ~&#187;      ~&#187;   > 30 64 11 7E BB 01 00 00 E0 F8 10 7E BB 01 00 00 
{97} normal block at 0x000001BB7E10FE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001BB7E10D4C0, 16 bytes long.
 Data: <   ~&#187;           > E0 1E 11 7E BB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001BB7E111EE0, 40 bytes long.
 Data: <&#192;&#212; ~&#187;      ~&#187;   > C0 D4 10 7E BB 01 00 00 20 FE 10 7E BB 01 00 00 
{72} normal block at 0x000001BB7E10E0F0, 16 bytes long.
 Data: <  f5            > 80 EA 66 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BB7E10DFB0, 16 bytes long.
 Data: <@ f5            > 40 E9 66 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BB7E10D650, 16 bytes long.
 Data: < Wc5            > F8 57 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BB7E10DA10, 16 bytes long.
 Data: <&#216;Wc5            > D8 57 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB7E10DC40, 16 bytes long.
 Data: <P c5            > 50 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BB7E10E050, 16 bytes long.
 Data: <0 c5            > 30 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BB7E10DBF0, 16 bytes long.
 Data: <  c5            > E0 02 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BB7E10D420, 16 bytes long.
 Data: <  c5            > 10 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BB7E10D560, 16 bytes long.
 Data: <p c5            > 70 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BB7E10E000, 16 bytes long.
 Data: < &#192;a5            > 18 C0 61 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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