Task 38613037

Name hif2a_A04_A40_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3063_0
Workunit 31565582
Created 16 Apr 2026, 15:02:21 UTC
Sent 16 Apr 2026, 15:02:27 UTC
Report deadline 21 Apr 2026, 15:02:27 UTC
Received 17 Apr 2026, 5:14:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 3 hours 23 min 44 sec
CPU time 3 hours 22 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.78 MB
Peak swap size 12.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:51:12 (20788): wrapper (7.9.26016): starting
03:51:12 (20788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
03:51:13 (20788): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:51:13 (20788): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
07:14:19 (20788): C:/Windows/system32/cmd.exe exited; CPU time 12145.937500
07:14:19 (20788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 386537633 bytes.
Dumping objects ->
{3835538} normal block at 0x0000014E765D41B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000014E78300370, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000014E78300610, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x0000014E78300670, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000014E783006D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000014E765D45A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000014E7661F9F0, 140 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) : {3835449} normal block at 0x0000014E765CCFB0, 8 bytes long.
 Data: <  &#172;vN   > 00 00 AC 76 4E 01 00 00 
{3834673} normal block at 0x0000014E76620F10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000014E765CCD30, 8 bytes long.
 Data: <&#160; 4xN   > A0 1D 34 78 4E 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000014E765C2110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014E765BE3A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000014E765D5660, 16 bytes long.
 Data: <8`]vN           > 38 60 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014E765D5390, 16 bytes long.
 Data: < `]vN           > 10 60 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014E765D0FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000014E765D4EE0, 16 bytes long.
 Data: <&#232;_]vN           > E8 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014E765D5070, 16 bytes long.
 Data: <&#192;_]vN           > C0 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014E765D5160, 16 bytes long.
 Data: < _]vN           > 98 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014E765D5B60, 16 bytes long.
 Data: <p_]vN           > 70 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014E765D4220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000014E765D4E40, 16 bytes long.
 Data: <  \vN           > 18 12 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014E765D02C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000014E765D51B0, 16 bytes long.
 Data: <&#240; \vN           > F0 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014E765D5930, 16 bytes long.
 Data: <&#200; \vN           > C8 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014E765D55C0, 16 bytes long.
 Data: <&#160; \vN           > A0 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014E765D5B10, 16 bytes long.
 Data: <x \vN           > 78 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014E765D58E0, 16 bytes long.
 Data: <P \vN           > 50 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014E765D5890, 16 bytes long.
 Data: <( \vN           > 28 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014E765D1040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000014E765D5250, 16 bytes long.
 Data: <  \vN           > 00 11 5C 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014E765C1100, 320 bytes long.
 Data: <PR]vN   @ ]vN   > 50 52 5D 76 4E 01 00 00 40 10 5D 76 4E 01 00 00 
{268} normal block at 0x0000014E765D5840, 16 bytes long.
 Data: <P_]vN           > 50 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014E765D5570, 16 bytes long.
 Data: <(_]vN           > 28 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014E765D0EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000014E765D5BB0, 16 bytes long.
 Data: < _]vN           > 00 5F 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014E765D0800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000014E765D4DF0, 16 bytes long.
 Data: <H^]vN           > 48 5E 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014E765D5C50, 16 bytes long.
 Data: < ^]vN           > 20 5E 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014E765D4DA0, 16 bytes long.
 Data: <&#248;]]vN           > F8 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014E765D5520, 16 bytes long.
 Data: <&#208;]]vN           > D0 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014E765D5A20, 16 bytes long.
 Data: <&#168;]]vN           > A8 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014E765D5200, 16 bytes long.
 Data: < ]]vN           > 80 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014E765D5110, 16 bytes long.
 Data: < B]vN           > 90 42 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014E765D4290, 40 bytes long.
 Data: < Q]vN   &#160;E]vN   > 10 51 5D 76 4E 01 00 00 A0 45 5D 76 4E 01 00 00 
{254} normal block at 0x0000014E765D5C00, 16 bytes long.
 Data: <`]]vN           > 60 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000014E765D57F0, 16 bytes long.
 Data: <8]]vN           > 38 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000014E765D0440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000014E765D5CA0, 16 bytes long.
 Data: < ]]vN           > 10 5D 5D 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000014E765D5D10, 992 bytes long.
 Data: <&#160;\]vN   @ ]vN   > A0 5C 5D 76 4E 01 00 00 40 04 5D 76 4E 01 00 00 
{86} normal block at 0x0000014E765D0B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000014E765CD0F0, 16 bytes long.
 Data: <&#240;&#250;[vN           > F0 FA 5B 76 4E 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000014E765BFAF0, 40 bytes long.
 Data: <&#240;&#208;\vN     ]vN   > F0 D0 5C 76 4E 01 00 00 00 0B 5D 76 4E 01 00 00 
{63} normal block at 0x0000014E765CD230, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014E765CD140, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014E765CD1E0, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014E765CCE20, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014E765CD5F0, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014E765CD2D0, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014E765CD050, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000014E765CCB00, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000014E765CD7D0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000014E765CD550, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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