Task 38610918

Name hif2a_A39_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND4844_1
Workunit 31563702
Created 15 Apr 2026, 14:14:51 UTC
Sent 15 Apr 2026, 14:15:16 UTC
Report deadline 20 Apr 2026, 14:15:16 UTC
Received 15 Apr 2026, 17:29:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628077
Run time 3 hours 13 min 48 sec
CPU time 3 hours 20 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.04 MB
Peak swap size 12.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:16:25 (5640): wrapper (7.9.26016): starting
07:16:25 (5640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
07:16:26 (5640): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:16:26 (5640): 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\1\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\1\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
10:28:38 (5640): C:/Windows/system32/cmd.exe exited; CPU time 12047.546875
10:28:38 (5640): 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: 157928761 bytes.
Dumping objects ->
{3835526} normal block at 0x000001BA2E3D4F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000001BA2E3D4DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000001BA2E3D51E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x000001BA2E3D5170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001BA2E3D5100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x000001BA300F74B0, 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) : {3835438} normal block at 0x000001BA2E3CDE20, 8 bytes long.
 Data: <   .&#186;   > 00 00 88 2E BA 01 00 00 
{3833967} normal block at 0x000001BA2E3CDDD0, 8 bytes long.
 Data: <&#176;> 0&#186;   > B0 3E 18 30 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001BA2E3C0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BA2E3C24B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001BA2E3D58A0, 16 bytes long.
 Data: <Hj=.&#186;           > 48 6A 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BA2E3D5FD0, 16 bytes long.
 Data: < j=.&#186;           > 20 6A 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BA2E3D0560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001BA2E3D5800, 16 bytes long.
 Data: <&#248;i=.&#186;           > F8 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BA2E3D5990, 16 bytes long.
 Data: <&#208;i=.&#186;           > D0 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BA2E3D5DA0, 16 bytes long.
 Data: <&#168;i=.&#186;           > A8 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA2E3D57B0, 16 bytes long.
 Data: < i=.&#186;           > 80 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BA2E3D5090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001BA2E3D6660, 16 bytes long.
 Data: <&#248;&#244;;.&#186;           > F8 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BA2E3D00E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001BA2E3D6610, 16 bytes long.
 Data: <&#208;&#244;;.&#186;           > D0 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BA2E3D60C0, 16 bytes long.
 Data: <&#168;&#244;;.&#186;           > A8 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA2E3D5F80, 16 bytes long.
 Data: < &#244;;.&#186;           > 80 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BA2E3D58F0, 16 bytes long.
 Data: <X&#244;;.&#186;           > 58 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BA2E3D6070, 16 bytes long.
 Data: <0&#244;;.&#186;           > 30 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA2E3D5760, 16 bytes long.
 Data: < &#244;;.&#186;           > 08 F4 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA2E3CFC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001BA2E3D5CB0, 16 bytes long.
 Data: <&#224;&#243;;.&#186;           > E0 F3 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BA2E3BF3E0, 320 bytes long.
 Data: <&#176;\=.&#186;    &#252;<.&#186;   > B0 5C 3D 2E BA 01 00 00 00 FC 3C 2E BA 01 00 00 
{279} normal block at 0x000001BA2E3D5EE0, 16 bytes long.
 Data: <`i=.&#186;           > 60 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BA2E3D5940, 16 bytes long.
 Data: <8i=.&#186;           > 38 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BA2E3D02C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001BA2E3D5D50, 16 bytes long.
 Data: < i=.&#186;           > 10 69 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BA2E3CFDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001BA2E3D6430, 16 bytes long.
 Data: <Xh=.&#186;           > 58 68 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA2E3D5E40, 16 bytes long.
 Data: <0h=.&#186;           > 30 68 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BA2E3D5C60, 16 bytes long.
 Data: < h=.&#186;           > 08 68 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA2E3D5B20, 16 bytes long.
 Data: <&#224;g=.&#186;           > E0 67 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BA2E3D61B0, 16 bytes long.
 Data: <&#184;g=.&#186;           > B8 67 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA2E3D65C0, 16 bytes long.
 Data: < g=.&#186;           > 90 67 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BA2E3D6570, 16 bytes long.
 Data: <PR=.&#186;           > 50 52 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BA2E3D5250, 40 bytes long.
 Data: <pe=.&#186;   &#176;t 0&#186;   > 70 65 3D 2E BA 01 00 00 B0 74 0F 30 BA 01 00 00 
{265} normal block at 0x000001BA2E3D5AD0, 16 bytes long.
 Data: <pg=.&#186;           > 70 67 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BA2E3D5A80, 16 bytes long.
 Data: <Hg=.&#186;           > 48 67 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BA2E3CF9C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001BA2E3D5A30, 16 bytes long.
 Data: < g=.&#186;           > 20 67 3D 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BA2E3D6720, 992 bytes long.
 Data: <0Z=.&#186;   &#192;&#249;<.&#186;   > 30 5A 3D 2E BA 01 00 00 C0 F9 3C 2E BA 01 00 00 
{97} normal block at 0x000001BA2E3CF6C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001BA2E3CDD80, 16 bytes long.
 Data: < &#239;;.&#186;           > 10 EF 3B 2E BA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001BA2E3BEF10, 40 bytes long.
 Data: < &#221;<.&#186;   &#192;&#246;<.&#186;   > 80 DD 3C 2E BA 01 00 00 C0 F6 3C 2E BA 01 00 00 
{74} normal block at 0x000001BA2E3CD6A0, 16 bytes long.
 Data: < &#234;e &#247;           > 80 EA 65 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BA2E3CD3D0, 16 bytes long.
 Data: <@&#233;e &#247;           > 40 E9 65 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BA2E3CD600, 16 bytes long.
 Data: <&#248;Wb &#247;           > F8 57 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BA2E3CE320, 16 bytes long.
 Data: <&#216;Wb &#247;           > D8 57 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BA2E3CE0A0, 16 bytes long.
 Data: <P b &#247;           > 50 04 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BA2E3CE000, 16 bytes long.
 Data: <0 b &#247;           > 30 04 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BA2E3CDBA0, 16 bytes long.
 Data: <&#224; b &#247;           > E0 02 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BA2E3CD650, 16 bytes long.
 Data: <  b &#247;           > 10 04 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BA2E3CE230, 16 bytes long.
 Data: <p b &#247;           > 70 04 62 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BA2E3CE140, 16 bytes long.
 Data: < &#192;` &#247;           > 18 C0 60 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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