Task 38582908

Name HIF2A_A31_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8143_0
Workunit 31547138
Created 13 Dec 2025, 14:32:11 UTC
Sent 13 Dec 2025, 14:32:22 UTC
Report deadline 18 Dec 2025, 14:32:22 UTC
Received 13 Dec 2025, 23:31:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 15 min 42 sec
CPU time 4 hours 58 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.68 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:16:04 (21612): wrapper (7.9.26016): starting
10:16:04 (21612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
10:16:06 (21612): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:16:06 (21612): 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
15:30:48 (21612): C:/Windows/system32/cmd.exe exited; CPU time 17888.562500
15:30:48 (21612): 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: 306438805 bytes.
Dumping objects ->
{3835310} normal block at 0x000002246C19D4C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000002246C19D6F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002246C19DC30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002246A4B52B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002246A4B50F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002246C1E61B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002246C1FEB80, 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) : {3835221} normal block at 0x000002246A4ADB20, 8 bytes long.
 Data: <  &#135;j$   > 00 00 87 6A 24 02 00 00 
{3834573} normal block at 0x000002246C1FEC30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002246A4ADA80, 8 bytes long.
 Data: < &#215;Ij$   > 90 D7 49 6A 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002246A4A0F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002246A4A2210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002246A4B5C80, 16 bytes long.
 Data: <&#248;kKj$           > F8 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002246A4B5EB0, 16 bytes long.
 Data: <&#208;kKj$           > D0 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002246A4B18C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002246A4B5C30, 16 bytes long.
 Data: <&#168;kKj$           > A8 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002246A4B65E0, 16 bytes long.
 Data: < kKj$           > 80 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002246A4B6450, 16 bytes long.
 Data: <XkKj$           > 58 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002246A4B6270, 16 bytes long.
 Data: <0kKj$           > 30 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002246A4B5320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002246A4B5BE0, 16 bytes long.
 Data: <&#232;&#242;Ij$           > E8 F2 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002246A4B1140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002246A4B64F0, 16 bytes long.
 Data: <&#192;&#242;Ij$           > C0 F2 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002246A4B5A00, 16 bytes long.
 Data: < &#242;Ij$           > 98 F2 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002246A4B62C0, 16 bytes long.
 Data: <p&#242;Ij$           > 70 F2 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002246A4B6860, 16 bytes long.
 Data: <H&#242;Ij$           > 48 F2 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002246A4B5B40, 16 bytes long.
 Data: < &#242;Ij$           > 20 F2 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002246A4B6220, 16 bytes long.
 Data: <&#248;&#241;Ij$           > F8 F1 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002246A4B1860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002246A4B5DC0, 16 bytes long.
 Data: <&#208;&#241;Ij$           > D0 F1 49 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002246A49F1D0, 320 bytes long.
 Data: <&#192;]Kj$   ` Kj$   > C0 5D 4B 6A 24 02 00 00 60 18 4B 6A 24 02 00 00 
{275} normal block at 0x000002246A4B5910, 16 bytes long.
 Data: < kKj$           > 10 6B 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002246A4B5B90, 16 bytes long.
 Data: <&#232;jKj$           > E8 6A 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002246A4B1200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002246A4B6540, 16 bytes long.
 Data: <&#192;jKj$           > C0 6A 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002246A4B1440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002246A4B5AF0, 16 bytes long.
 Data: < jKj$           > 08 6A 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002246A4B5D70, 16 bytes long.
 Data: <&#224;iKj$           > E0 69 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002246A4B6180, 16 bytes long.
 Data: <&#184;iKj$           > B8 69 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002246A4B5960, 16 bytes long.
 Data: < iKj$           > 90 69 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002246A4B5CD0, 16 bytes long.
 Data: <hiKj$           > 68 69 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002246A4B6810, 16 bytes long.
 Data: <@iKj$           > 40 69 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002246A4B61D0, 16 bytes long.
 Data: < PKj$           > 10 50 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002246A4B5010, 40 bytes long.
 Data: <&#208;aKj$   &#176;a l$   > D0 61 4B 6A 24 02 00 00 B0 61 1E 6C 24 02 00 00 
{261} normal block at 0x000002246A4B6130, 16 bytes long.
 Data: < iKj$           > 20 69 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002246A4B59B0, 16 bytes long.
 Data: <&#248;hKj$           > F8 68 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002246A4B14A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002246A4B6090, 16 bytes long.
 Data: <&#208;hKj$           > D0 68 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002246A4B68D0, 992 bytes long.
 Data: < `Kj$   &#160; Kj$   > 90 60 4B 6A 24 02 00 00 A0 14 4B 6A 24 02 00 00 
{93} normal block at 0x000002246A4B1620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002246A4AD670, 16 bytes long.
 Data: <&#224;MKj$           > E0 4D 4B 6A 24 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002246A4B4DE0, 40 bytes long.
 Data: <p&#214;Jj$     Kj$   > 70 D6 4A 6A 24 02 00 00 20 16 4B 6A 24 02 00 00 
{70} normal block at 0x000002246A4AD6C0, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002246A4ADCB0, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002246A4AD850, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002246A4ADE90, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002246A4ADF80, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002246A4AD530, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002246A4AD800, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002246A4AD4E0, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002246A4ADF30, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002246A4AD3A0, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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