Task 38583457

Name HIF2A_A21_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4516_0
Workunit 31547590
Created 14 Dec 2025, 5:49:42 UTC
Sent 14 Dec 2025, 5:49:49 UTC
Report deadline 19 Dec 2025, 5:49:49 UTC
Received 14 Dec 2025, 10:14:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609950
Run time 4 hours 23 min 7 sec
CPU time 3 hours 43 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,440.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.34 MB
Peak swap size 12.56 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:51:22 (35116): wrapper (7.9.26016): starting
00:51:22 (35116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
00:51:23 (35116): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:51:23 (35116): 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\34\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\34\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
05:13:26 (35116): C:/Windows/system32/cmd.exe exited; CPU time 13418.593750
05:13:26 (35116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 362907069 bytes.
Dumping objects ->
{3835292} normal block at 0x0000016A3767A590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000016A3767ABB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000016A357C51D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x0000016A357C5160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000016A357C4FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x0000016A37664E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000016A3581BA50, 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) : {3835203} normal block at 0x0000016A357BD6C0, 8 bytes long.
 Data: <  &#204;5j   > 00 00 CC 35 6A 01 00 00 
{3834577} normal block at 0x0000016A3581CB60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000016A357BD940, 8 bytes long.
 Data: < &#215;z5j   > 20 D7 7A 35 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016A357B1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016A357B1ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000016A357C5AD0, 16 bytes long.
 Data: < j|5j           > 98 6A 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016A357C5E90, 16 bytes long.
 Data: <pj|5j           > 70 6A 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016A357C1360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000016A357C5800, 16 bytes long.
 Data: <Hj|5j           > 48 6A 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016A357C5850, 16 bytes long.
 Data: < j|5j           > 20 6A 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016A357C6700, 16 bytes long.
 Data: <&#248;i|5j           > F8 69 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016A357C66B0, 16 bytes long.
 Data: <&#208;i|5j           > D0 69 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A357C5010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000016A357C64D0, 16 bytes long.
 Data: <X {5j           > 58 07 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A357C1540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000016A357C5DA0, 16 bytes long.
 Data: <0 {5j           > 30 07 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016A357C6610, 16 bytes long.
 Data: <  {5j           > 08 07 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016A357C57B0, 16 bytes long.
 Data: <&#224; {5j           > E0 06 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016A357C65C0, 16 bytes long.
 Data: <&#184; {5j           > B8 06 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A357C6160, 16 bytes long.
 Data: <  {5j           > 90 06 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A357C5B70, 16 bytes long.
 Data: <h {5j           > 68 06 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A357C0D00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000016A357C5EE0, 16 bytes long.
 Data: <@ {5j           > 40 06 7B 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016A357B0640, 320 bytes long.
 Data: <&#224;^|5j     |5j   > E0 5E 7C 35 6A 01 00 00 00 0D 7C 35 6A 01 00 00 
{278} normal block at 0x0000016A357C62F0, 16 bytes long.
 Data: <&#176;i|5j           > B0 69 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016A357C6660, 16 bytes long.
 Data: < i|5j           > 88 69 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016A357C0FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000016A357C62A0, 16 bytes long.
 Data: <`i|5j           > 60 69 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A357C0F40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000016A357C5C10, 16 bytes long.
 Data: <&#168;h|5j           > A8 68 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016A357C5990, 16 bytes long.
 Data: < h|5j           > 80 68 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016A357C61B0, 16 bytes long.
 Data: <Xh|5j           > 58 68 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016A357C6110, 16 bytes long.
 Data: <0h|5j           > 30 68 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A357C5A80, 16 bytes long.
 Data: < h|5j           > 08 68 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A357C6520, 16 bytes long.
 Data: <&#224;g|5j           > E0 67 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A357C5D50, 16 bytes long.
 Data: <@R|5j           > 40 52 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016A357C5240, 40 bytes long.
 Data: <P]|5j    Nf7j   > 50 5D 7C 35 6A 01 00 00 80 4E 66 37 6A 01 00 00 
{264} normal block at 0x0000016A357C5D00, 16 bytes long.
 Data: <&#192;g|5j           > C0 67 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A357C6250, 16 bytes long.
 Data: < g|5j           > 98 67 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016A357C12A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000016A357C6070, 16 bytes long.
 Data: <pg|5j           > 70 67 7C 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A357C6770, 992 bytes long.
 Data: <p`|5j   &#160; |5j   > 70 60 7C 35 6A 01 00 00 A0 12 7C 35 6A 01 00 00 
{96} normal block at 0x0000016A357C1060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000016A357BD530, 16 bytes long.
 Data: <`&#238;z5j           > 60 EE 7A 35 6A 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016A357AEE60, 40 bytes long.
 Data: <0&#213;{5j   ` |5j   > 30 D5 7B 35 6A 01 00 00 60 10 7C 35 6A 01 00 00 
{73} normal block at 0x0000016A357BD300, 16 bytes long.
 Data: < &#234;&#228;&#203;&#246;           > 80 EA E4 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016A357BD2B0, 16 bytes long.
 Data: <@&#233;&#228;&#203;&#246;           > 40 E9 E4 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016A357BD7B0, 16 bytes long.
 Data: <&#248;W&#225;&#203;&#246;           > F8 57 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016A357BD3F0, 16 bytes long.
 Data: <&#216;W&#225;&#203;&#246;           > D8 57 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A357BD4E0, 16 bytes long.
 Data: <P &#225;&#203;&#246;           > 50 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A357BDBC0, 16 bytes long.
 Data: <0 &#225;&#203;&#246;           > 30 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A357BD850, 16 bytes long.
 Data: <&#224; &#225;&#203;&#246;           > E0 02 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A357BDB20, 16 bytes long.
 Data: <  &#225;&#203;&#246;           > 10 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A357BDD50, 16 bytes long.
 Data: <p &#225;&#203;&#246;           > 70 04 E1 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A357BD260, 16 bytes long.
 Data: < &#192;&#223;&#203;&#246;           > 18 C0 DF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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