Task 38623708

Name HIF2A_2_A39_A13_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND9318_0
Workunit 31574280
Created 21 Apr 2026, 20:31:45 UTC
Sent 21 Apr 2026, 20:31:53 UTC
Report deadline 26 Apr 2026, 20:31:53 UTC
Received 22 Apr 2026, 1:49:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 1 hours 42 min 53 sec
CPU time 1 hours 40 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.58 MB
Peak swap size 9.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:40:06 (14492): wrapper (7.9.26016): starting
01:40:06 (14492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
01:40:07 (14492): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:40:07 (14492): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
03:49:12 (14492): C:/Windows/system32/cmd.exe exited; CPU time 6044.046875
03:49:12 (14492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 123525029 bytes.
Dumping objects ->
{3835638} normal block at 0x0000016C584BCD30, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000016C584BD9E0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000016C567A5290, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000016C567A5220, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000016C567A5140, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000016C58504FA0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000016C58519B80, 195 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) : {3835549} normal block at 0x0000016C5679DC80, 8 bytes long.
 Data: <  uVl   > 00 00 75 56 6C 01 00 00 
{3834728} normal block at 0x0000016C58518780, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000016C5679E310, 8 bytes long.
 Data: < &#217;xVl   > 90 D9 78 56 6C 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000016C567913C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016C567926E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000016C567A68F0, 16 bytes long.
 Data: <(mzVl           > 28 6D 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016C567A6620, 16 bytes long.
 Data: < mzVl           > 00 6D 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016C5679FFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000016C567A5EA0, 16 bytes long.
 Data: <&#216;lzVl           > D8 6C 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016C567A6710, 16 bytes long.
 Data: <&#176;lzVl           > B0 6C 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016C567A6580, 16 bytes long.
 Data: < lzVl           > 88 6C 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016C567A6530, 16 bytes long.
 Data: <`lzVl           > 60 6C 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016C567A5300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000016C567A64E0, 16 bytes long.
 Data: <&#168; yVl           > A8 00 79 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016C5679FED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000016C567A65D0, 16 bytes long.
 Data: <  yVl           > 80 00 79 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016C567A6440, 16 bytes long.
 Data: <X yVl           > 58 00 79 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016C567A5E00, 16 bytes long.
 Data: <0 yVl           > 30 00 79 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016C567A6300, 16 bytes long.
 Data: <  yVl           > 08 00 79 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016C567A5D60, 16 bytes long.
 Data: <&#224;&#255;xVl           > E0 FF 78 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016C567A5D10, 16 bytes long.
 Data: <&#184;&#255;xVl           > B8 FF 78 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016C5679FA50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000016C567A5DB0, 16 bytes long.
 Data: < &#255;xVl           > 90 FF 78 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016C5678FF90, 320 bytes long.
 Data: <&#176;]zVl   P&#250;yVl   > B0 5D 7A 56 6C 01 00 00 50 FA 79 56 6C 01 00 00 
{272} normal block at 0x0000016C567A6120, 16 bytes long.
 Data: <@lzVl           > 40 6C 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016C567A5EF0, 16 bytes long.
 Data: < lzVl           > 18 6C 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016C567A02F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000016C567A66C0, 16 bytes long.
 Data: <&#240;kzVl           > F0 6B 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016C5679FE70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000016C567A5CC0, 16 bytes long.
 Data: <8kzVl           > 38 6B 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016C567A6990, 16 bytes long.
 Data: < kzVl           > 10 6B 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016C567A5B80, 16 bytes long.
 Data: <&#232;jzVl           > E8 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016C567A5C70, 16 bytes long.
 Data: <&#192;jzVl           > C0 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016C567A62B0, 16 bytes long.
 Data: < jzVl           > 98 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016C567A6210, 16 bytes long.
 Data: <pjzVl           > 70 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016C567A6490, 16 bytes long.
 Data: <`PzVl           > 60 50 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016C567A5060, 40 bytes long.
 Data: < dzVl   &#160;OPXl   > 90 64 7A 56 6C 01 00 00 A0 4F 50 58 6C 01 00 00 
{258} normal block at 0x0000016C567A63A0, 16 bytes long.
 Data: <PjzVl           > 50 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016C567A6940, 16 bytes long.
 Data: <(jzVl           > 28 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016C5679FDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000016C567A60D0, 16 bytes long.
 Data: < jzVl           > 00 6A 7A 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016C567A6A00, 992 bytes long.
 Data: <&#208;`zVl   &#176;&#253;yVl   > D0 60 7A 56 6C 01 00 00 B0 FD 79 56 6C 01 00 00 
{90} normal block at 0x0000016C567A04D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000016C5679E2C0, 16 bytes long.
 Data: <`&#213;xVl           > 60 D5 78 56 6C 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000016C5678D560, 40 bytes long.
 Data: <&#192;&#226;yVl   &#208; zVl   > C0 E2 79 56 6C 01 00 00 D0 04 7A 56 6C 01 00 00 
{67} normal block at 0x0000016C5679D640, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016C5679DFF0, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016C5679E220, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016C5679D960, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016C5679DBE0, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016C5679DA00, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016C5679D7D0, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016C5679E270, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016C5679E130, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016C5679E090, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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