Task 38582163

Name HIF2A_A26_A20_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0512_0
Workunit 31546521
Created 12 Dec 2025, 22:26:57 UTC
Sent 12 Dec 2025, 22:27:07 UTC
Report deadline 17 Dec 2025, 22:27:07 UTC
Received 13 Dec 2025, 4:04:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631047
Run time 5 hours 27 min 18 sec
CPU time 5 hours 22 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,933.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.67 MB
Peak swap size 8.82 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:32:51 (25088): wrapper (7.9.26016): starting
07:32:51 (25088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
07:32:53 (25088): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:32:53 (25088): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:58:17 (25088): C:/Windows/system32/cmd.exe exited; CPU time 19342.453125
12:58:17 (25088): 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: 349481611 bytes.
Dumping objects ->
{3835552} normal block at 0x0000017AFAF54BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x0000017AFAF545A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000017AF8E64BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x0000017AF8E64DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000017AF8E64A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x0000017AFAEFA880, 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) : {3835464} normal block at 0x0000017AF8E5DAC0, 8 bytes long.
 Data: <  &#220; z   > 00 00 DC F8 7A 01 00 00 
{3834045} normal block at 0x0000017AF8E5D9D0, 8 bytes long.
 Data: < &#213;  z   > 80 D5 E4 F8 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017AF8E508A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017AF8E51800, 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 0x0000017AF8E65D70, 16 bytes long.
 Data: <&#184;g  z           > B8 67 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017AF8E65CD0, 16 bytes long.
 Data: < g  z           > 90 67 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017AF8E60CD0, 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 0x0000017AF8E65320, 16 bytes long.
 Data: <hg  z           > 68 67 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017AF8E66270, 16 bytes long.
 Data: <@g  z           > 40 67 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017AF8E65910, 16 bytes long.
 Data: < g  z           > 18 67 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017AF8E66220, 16 bytes long.
 Data: < f  z           > F0 66 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017AF8E64E10, 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 0x0000017AF8E656E0, 16 bytes long.
 Data: <8&#179;  z           > 38 B3 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017AF8E612D0, 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 0x0000017AF8E657D0, 16 bytes long.
 Data: < &#179;  z           > 10 B3 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017AF8E66180, 16 bytes long.
 Data: < &#178;  z           > E8 B2 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017AF8E66130, 16 bytes long.
 Data: <&#192;&#178;  z           > C0 B2 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017AF8E65C80, 16 bytes long.
 Data: < &#178;  z           > 98 B2 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017AF8E655F0, 16 bytes long.
 Data: <p&#178;  z           > 70 B2 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017AF8E660E0, 16 bytes long.
 Data: <H&#178;  z           > 48 B2 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017AF8E60D30, 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 0x0000017AF8E661D0, 16 bytes long.
 Data: < &#178;  z           > 20 B2 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017AF8E4B220, 320 bytes long.
 Data: <&#208;a  z   0   z   > D0 61 E6 F8 7A 01 00 00 30 0D E6 F8 7A 01 00 00 
{273} normal block at 0x0000017AF8E65BE0, 16 bytes long.
 Data: <&#208;f  z           > D0 66 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017AF8E65E60, 16 bytes long.
 Data: <&#168;f  z           > A8 66 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017AF8E61090, 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 0x0000017AF8E65F50, 16 bytes long.
 Data: < f  z           > 80 66 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017AF8E609D0, 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 0x0000017AF8E65640, 16 bytes long.
 Data: <&#200;e  z           > C8 65 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017AF8E65B90, 16 bytes long.
 Data: < e  z           > A0 65 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017AF8E65FA0, 16 bytes long.
 Data: <xe  z           > 78 65 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017AF8E66090, 16 bytes long.
 Data: <Pe  z           > 50 65 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017AF8E65EB0, 16 bytes long.
 Data: <(e  z           > 28 65 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017AF8E65B40, 16 bytes long.
 Data: < e  z           > 00 65 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017AF8E65A50, 16 bytes long.
 Data: <&#192;L  z           > C0 4C E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017AF8E64CC0, 40 bytes long.
 Data: <PZ  z    &#168;  z   > 50 5A E6 F8 7A 01 00 00 80 A8 EF FA 7A 01 00 00 
{259} normal block at 0x0000017AF8E65690, 16 bytes long.
 Data: < d  z           > E0 64 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017AF8E65E10, 16 bytes long.
 Data: <&#184;d  z           > B8 64 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017AF8E61030, 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 0x0000017AF8E65C30, 16 bytes long.
 Data: < d  z           > 90 64 E6 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017AF8E66490, 992 bytes long.
 Data: <0\  z   0   z   > 30 5C E6 F8 7A 01 00 00 30 10 E6 F8 7A 01 00 00 
{91} normal block at 0x0000017AF8E60AF0, 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 0x0000017AF8E5D3E0, 16 bytes long.
 Data: < &#196;  z           > F0 C4 E4 F8 7A 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017AF8E4C4F0, 40 bytes long.
 Data: < &#211;  z       z   > E0 D3 E5 F8 7A 01 00 00 F0 0A E6 F8 7A 01 00 00 
{66} normal block at 0x0000017AF8E5D980, 16 bytes long.
 Data: <  &#201;             > 80 EA C9 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017AF8E5CF80, 16 bytes long.
 Data: <@ &#201;             > 40 E9 C9 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017AF8E5DD90, 16 bytes long.
 Data: < W&#198;             > F8 57 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017AF8E5D930, 16 bytes long.
 Data: <&#216;W&#198;             > D8 57 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017AF8E5DB10, 16 bytes long.
 Data: <P &#198;             > 50 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017AF8E5D480, 16 bytes long.
 Data: <0 &#198;             > 30 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017AF8E5D6B0, 16 bytes long.
 Data: <  &#198;             > E0 02 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017AF8E5D430, 16 bytes long.
 Data: <  &#198;             > 10 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017AF8E5DA70, 16 bytes long.
 Data: <p &#198;             > 70 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017AF8E5D610, 16 bytes long.
 Data: < &#192;&#196;             > 18 C0 C4 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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