Task 38612857

Name hif2a_A29_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6191_0
Workunit 31565417
Created 16 Apr 2026, 12:45:20 UTC
Sent 16 Apr 2026, 12:45:28 UTC
Report deadline 21 Apr 2026, 12:45:28 UTC
Received 16 Apr 2026, 17:29:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 2 hours 3 min 13 sec
CPU time 1 hours 56 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.51 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:26:58 (18248): wrapper (7.9.26016): starting
17:26:58 (18248): 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
17:26:59 (18248): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:26:59 (18248): 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 'D:\BOINC\slots\31\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 'D:\BOINC\slots\31\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
19:29:17 (18248): C:/Windows/system32/cmd.exe exited; CPU time 6977.375000
19:29:17 (18248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 101402295 bytes.
Dumping objects ->
{3835573} normal block at 0x00000277B1CA6420, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x00000277B3B23530, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x00000277B3B22F30, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x00000277B3B23050, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x00000277B3B22AB0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x00000277B1CA63B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x00000277B1C9D880, 200 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) : {3835484} normal block at 0x00000277B1CA14D0, 8 bytes long.
 Data: <  &#197;&#177;w   > 00 00 C5 B1 77 02 00 00 
{3834707} normal block at 0x00000277B1C9D660, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000277B1CA0B70, 8 bytes long.
 Data: < &#235;&#215;&#177;w   > 20 EB D7 B1 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000277B1C937F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000277B1C92540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000277B1CA74A0, 16 bytes long.
 Data: <&#248; &#202;&#177;w           > F8 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000277B1CA7CC0, 16 bytes long.
 Data: <&#208; &#202;&#177;w           > D0 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000277B1CA23E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000277B1CA6FF0, 16 bytes long.
 Data: <&#168; &#202;&#177;w           > A8 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000277B1CA7450, 16 bytes long.
 Data: <  &#202;&#177;w           > 80 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000277B1CA6FA0, 16 bytes long.
 Data: <X &#202;&#177;w           > 58 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000277B1CA7770, 16 bytes long.
 Data: <0 &#202;&#177;w           > 30 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000277B1CA61F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000277B1CA7220, 16 bytes long.
 Data: <(h&#202;&#177;w           > 28 68 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000277B1CA1C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000277B1CA6F50, 16 bytes long.
 Data: < h&#202;&#177;w           > 00 68 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000277B1CA7D10, 16 bytes long.
 Data: <&#216;g&#202;&#177;w           > D8 67 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000277B1CA7680, 16 bytes long.
 Data: <&#176;g&#202;&#177;w           > B0 67 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000277B1CA75E0, 16 bytes long.
 Data: < g&#202;&#177;w           > 88 67 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000277B1CA7950, 16 bytes long.
 Data: <`g&#202;&#177;w           > 60 67 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000277B1CA70E0, 16 bytes long.
 Data: <8g&#202;&#177;w           > 38 67 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000277B1CA22C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000277B1CA76D0, 16 bytes long.
 Data: < g&#202;&#177;w           > 10 67 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277B1CA6710, 320 bytes long.
 Data: <&#208;v&#202;&#177;w   &#192;"&#202;&#177;w   > D0 76 CA B1 77 02 00 00 C0 22 CA B1 77 02 00 00 
{274} normal block at 0x00000277B1CA6F00, 16 bytes long.
 Data: <  &#202;&#177;w           > 10 80 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000277B1CA7630, 16 bytes long.
 Data: <&#232; &#202;&#177;w           > E8 7F CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000277B1CA26E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000277B1CA6E10, 16 bytes long.
 Data: <&#192; &#202;&#177;w           > C0 7F CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000277B1CA1F60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000277B1CA7C70, 16 bytes long.
 Data: <  &#202;&#177;w           > 08 7F CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000277B1CA71D0, 16 bytes long.
 Data: <&#224;~&#202;&#177;w           > E0 7E CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000277B1CA7B30, 16 bytes long.
 Data: <&#184;~&#202;&#177;w           > B8 7E CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000277B1CA7860, 16 bytes long.
 Data: < ~&#202;&#177;w           > 90 7E CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000277B1CA6EB0, 16 bytes long.
 Data: <h~&#202;&#177;w           > 68 7E CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000277B1CA7900, 16 bytes long.
 Data: <@~&#202;&#177;w           > 40 7E CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000277B1CA7090, 16 bytes long.
 Data: < a&#202;&#177;w           > 10 61 CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000277B1CA6110, 40 bytes long.
 Data: < p&#202;&#177;w   &#176;c&#202;&#177;w   > 90 70 CA B1 77 02 00 00 B0 63 CA B1 77 02 00 00 
{260} normal block at 0x00000277B1CA7810, 16 bytes long.
 Data: < ~&#202;&#177;w           > 20 7E CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000277B1CA7360, 16 bytes long.
 Data: <&#248;}&#202;&#177;w           > F8 7D CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000277B1CA2080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000277B1CA72C0, 16 bytes long.
 Data: <&#208;}&#202;&#177;w           > D0 7D CA B1 77 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000277B1CA7DD0, 992 bytes long.
 Data: <&#192;r&#202;&#177;w     &#202;&#177;w   > C0 72 CA B1 77 02 00 00 80 20 CA B1 77 02 00 00 
{92} normal block at 0x00000277B1CA1DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000277B1CA16B0, 16 bytes long.
 Data: <0&#192;&#200;&#177;w           > 30 C0 C8 B1 77 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000277B1C8C030, 40 bytes long.
 Data: <&#176; &#202;&#177;w   &#224; &#202;&#177;w   > B0 16 CA B1 77 02 00 00 E0 1D CA B1 77 02 00 00 
{69} normal block at 0x00000277B1CA0F80, 16 bytes long.
 Data: < &#234;&#229; &#247;           > 80 EA E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000277B1CA0B20, 16 bytes long.
 Data: <@&#233;&#229; &#247;           > 40 E9 E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000277B1CA19D0, 16 bytes long.
 Data: <&#248;W&#226; &#247;           > F8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000277B1CA17F0, 16 bytes long.
 Data: <&#216;W&#226; &#247;           > D8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000277B1CA1750, 16 bytes long.
 Data: <P &#226; &#247;           > 50 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000277B1CA13E0, 16 bytes long.
 Data: <0 &#226; &#247;           > 30 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000277B1CA1A20, 16 bytes long.
 Data: <&#224; &#226; &#247;           > E0 02 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000277B1CA1570, 16 bytes long.
 Data: <  &#226; &#247;           > 10 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000277B1CA1980, 16 bytes long.
 Data: <p &#226; &#247;           > 70 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000277B1CA12A0, 16 bytes long.
 Data: < &#192;&#224; &#247;           > 18 C0 E0 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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