Task 38621155

Name hif2a_A29_A37_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3426_2
Workunit 31562518
Created 19 Apr 2026, 23:58:11 UTC
Sent 19 Apr 2026, 23:58:15 UTC
Report deadline 24 Apr 2026, 23:58:15 UTC
Received 21 Apr 2026, 2:07:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606795
Run time 9 hours 25 min 15 sec
CPU time 9 hours 25 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 408.17 MB
Peak swap size 4.97 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:26:53 (42764): wrapper (7.9.26016): starting
10:26:53 (42764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
10:26:54 (42764): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:26:54 (42764): 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
20:06:48 (42764): C:/Windows/system32/cmd.exe exited; CPU time 33915.093750
20:06:48 (42764): 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: 680870487 bytes.
Dumping objects ->
{3835230} normal block at 0x000001867EF70500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001867E645680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001867E645610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001867E645450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001867E6454C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001867EFE5CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001867E69E4B0, 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) : {3835141} normal block at 0x000001867E63DB30, 8 bytes long.
 Data: <  &#179;~&#134;   > 00 00 B3 7E 86 01 00 00 
{3834541} normal block at 0x000001867E69E310, 140 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 0x000001867E63D450, 8 bytes long.
 Data: < &#216;b~&#134;   > 00 D8 62 7E 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001867E631110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001867E6322A0, 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 0x000001867E645E60, 16 bytes long.
 Data: <Xkd~&#134;           > 58 6B 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001867E646630, 16 bytes long.
 Data: <0kd~&#134;           > 30 6B 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001867E641850, 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 0x000001867E6461D0, 16 bytes long.
 Data: < kd~&#134;           > 08 6B 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001867E646590, 16 bytes long.
 Data: <&#224;jd~&#134;           > E0 6A 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001867E645C30, 16 bytes long.
 Data: <&#184;jd~&#134;           > B8 6A 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001867E6464A0, 16 bytes long.
 Data: < jd~&#134;           > 90 6A 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001867E6450D0, 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 0x000001867E646540, 16 bytes long.
 Data: <X c~&#134;           > 58 08 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001867E641610, 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 0x000001867E646130, 16 bytes long.
 Data: <0 c~&#134;           > 30 08 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001867E646220, 16 bytes long.
 Data: <  c~&#134;           > 08 08 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001867E645FF0, 16 bytes long.
 Data: <&#224; c~&#134;           > E0 07 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001867E645960, 16 bytes long.
 Data: <&#184; c~&#134;           > B8 07 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001867E646090, 16 bytes long.
 Data: <  c~&#134;           > 90 07 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001867E645CD0, 16 bytes long.
 Data: <h c~&#134;           > 68 07 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001867E640FB0, 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 0x000001867E646770, 16 bytes long.
 Data: <@ c~&#134;           > 40 07 63 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001867E630740, 320 bytes long.
 Data: <pgd~&#134;   &#176; d~&#134;   > 70 67 64 7E 86 01 00 00 B0 0F 64 7E 86 01 00 00 
{275} normal block at 0x000001867E645910, 16 bytes long.
 Data: <pjd~&#134;           > 70 6A 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001867E645F00, 16 bytes long.
 Data: <Hjd~&#134;           > 48 6A 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001867E641670, 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 0x000001867E645C80, 16 bytes long.
 Data: < jd~&#134;           > 20 6A 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001867E6412B0, 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 0x000001867E6464F0, 16 bytes long.
 Data: <hid~&#134;           > 68 69 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001867E645BE0, 16 bytes long.
 Data: <@id~&#134;           > 40 69 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001867E645A00, 16 bytes long.
 Data: < id~&#134;           > 18 69 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001867E6467C0, 16 bytes long.
 Data: <&#240;hd~&#134;           > F0 68 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001867E645B40, 16 bytes long.
 Data: <&#200;hd~&#134;           > C8 68 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001867E645AF0, 16 bytes long.
 Data: <&#160;hd~&#134;           > A0 68 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001867E645AA0, 16 bytes long.
 Data: < Rd~&#134;           > 90 52 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001867E645290, 40 bytes long.
 Data: <&#160;Zd~&#134;   &#160;\&#254;~&#134;   > A0 5A 64 7E 86 01 00 00 A0 5C FE 7E 86 01 00 00 
{261} normal block at 0x000001867E645E10, 16 bytes long.
 Data: < hd~&#134;           > 80 68 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001867E645D20, 16 bytes long.
 Data: <Xhd~&#134;           > 58 68 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001867E6411F0, 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 0x000001867E646040, 16 bytes long.
 Data: <0hd~&#134;           > 30 68 64 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001867E646830, 992 bytes long.
 Data: <@`d~&#134;   &#240; d~&#134;   > 40 60 64 7E 86 01 00 00 F0 11 64 7E 86 01 00 00 
{93} normal block at 0x000001867E641A30, 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 0x000001867E63D720, 16 bytes long.
 Data: < &#230;b~&#134;           > 00 E6 62 7E 86 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001867E62E600, 40 bytes long.
 Data: < &#215;c~&#134;   0 d~&#134;   > 20 D7 63 7E 86 01 00 00 30 1A 64 7E 86 01 00 00 
{70} normal block at 0x000001867E63D680, 16 bytes long.
 Data: < &#234;&#247;&#130;&#247;           > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001867E63DDB0, 16 bytes long.
 Data: <@&#233;&#247;&#130;&#247;           > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001867E63DD60, 16 bytes long.
 Data: <&#248;W&#244;&#130;&#247;           > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001867E63D860, 16 bytes long.
 Data: <&#216;W&#244;&#130;&#247;           > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001867E63E0D0, 16 bytes long.
 Data: <P &#244;&#130;&#247;           > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001867E63D360, 16 bytes long.
 Data: <0 &#244;&#130;&#247;           > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001867E63DD10, 16 bytes long.
 Data: <&#224; &#244;&#130;&#247;           > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001867E63DAE0, 16 bytes long.
 Data: <  &#244;&#130;&#247;           > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001867E63D4A0, 16 bytes long.
 Data: <p &#244;&#130;&#247;           > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001867E63D2C0, 16 bytes long.
 Data: < &#192;&#242;&#130;&#247;           > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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