Task 38611366

Name hif2a_A39_A30_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1297_0
Workunit 31564113
Created 15 Apr 2026, 18:50:22 UTC
Sent 15 Apr 2026, 18:50:24 UTC
Report deadline 20 Apr 2026, 18:50:24 UTC
Received 16 Apr 2026, 5:32:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 2 hours 16 min 17 sec
CPU time 2 hours 9 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.35 MB
Peak swap size 8.12 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:16:49 (2484): wrapper (7.9.26016): starting
05:16:49 (2484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
05:16:50 (2484): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:16:50 (2484): 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\Data\slots\2\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\Data\slots\2\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
07:31:27 (2484): C:/Windows/system32/cmd.exe exited; CPU time 7777.812500
07:31:27 (2484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 142961989 bytes.
Dumping objects ->
{3835280} normal block at 0x000001E279BEDF80, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x000001E279C83170, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x000001E279C82FF0, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x000001E279C826F0, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x000001E279C83590, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x000001E279BEDF10, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x000001E27804ECC0, 141 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) : {3835191} normal block at 0x000001E277FED4F0, 8 bytes long.
 Data: <  &#248;w&#226;   > 00 00 F8 77 E2 01 00 00 
{3834568} normal block at 0x000001E27804E230, 141 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 0x000001E277FED8B0, 8 bytes long.
 Data: <&#176;&#216;&#253;w&#226;   > B0 D8 FD 77 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E277FE0840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E277FE1E90, 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 0x000001E277FF73A0, 16 bytes long.
 Data: <&#232;&#133;&#255;w&#226;           > E8 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E277FF78F0, 16 bytes long.
 Data: <&#192;&#133;&#255;w&#226;           > C0 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E277FF15F0, 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 0x000001E277FF7710, 16 bytes long.
 Data: < &#133;&#255;w&#226;           > 98 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E277FF8250, 16 bytes long.
 Data: <p&#133;&#255;w&#226;           > 70 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E277FF7A80, 16 bytes long.
 Data: <H&#133;&#255;w&#226;           > 48 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E277FF79E0, 16 bytes long.
 Data: < &#133;&#255;w&#226;           > 20 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E277FF5A40, 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 0x000001E277FF7EE0, 16 bytes long.
 Data: < &#239;&#253;w&#226;           > 98 EF FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E277FF1350, 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 0x000001E277FF78A0, 16 bytes long.
 Data: <p&#239;&#253;w&#226;           > 70 EF FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E277FF7D50, 16 bytes long.
 Data: <H&#239;&#253;w&#226;           > 48 EF FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E277FF8200, 16 bytes long.
 Data: < &#239;&#253;w&#226;           > 20 EF FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E277FF81B0, 16 bytes long.
 Data: <&#248;&#238;&#253;w&#226;           > F8 EE FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E277FF7350, 16 bytes long.
 Data: <&#208;&#238;&#253;w&#226;           > D0 EE FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E277FF7D00, 16 bytes long.
 Data: <&#168;&#238;&#253;w&#226;           > A8 EE FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E277FF1590, 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 0x000001E277FF7530, 16 bytes long.
 Data: < &#238;&#253;w&#226;           > 80 EE FD 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E277FDEE80, 320 bytes long.
 Data: <0u&#255;w&#226;     &#255;w&#226;   > 30 75 FF 77 E2 01 00 00 90 15 FF 77 E2 01 00 00 
{274} normal block at 0x000001E277FF8160, 16 bytes long.
 Data: < &#133;&#255;w&#226;           > 00 85 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E277FF7B20, 16 bytes long.
 Data: <&#216;&#132;&#255;w&#226;           > D8 84 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E277FF0E10, 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 0x000001E277FF8110, 16 bytes long.
 Data: <&#176;&#132;&#255;w&#226;           > B0 84 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E277FF1770, 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 0x000001E277FF7850, 16 bytes long.
 Data: <&#248;&#131;&#255;w&#226;           > F8 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E277FF7C10, 16 bytes long.
 Data: <&#208;&#131;&#255;w&#226;           > D0 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E277FF7C60, 16 bytes long.
 Data: <&#168;&#131;&#255;w&#226;           > A8 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E277FF7CB0, 16 bytes long.
 Data: < &#131;&#255;w&#226;           > 80 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E277FF80C0, 16 bytes long.
 Data: <X&#131;&#255;w&#226;           > 58 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E277FF8020, 16 bytes long.
 Data: <0&#131;&#255;w&#226;           > 30 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E277FF7FD0, 16 bytes long.
 Data: <&#208;Y&#255;w&#226;           > D0 59 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E277FF59D0, 40 bytes long.
 Data: <&#208; &#255;w&#226;    &#223;&#190;y&#226;   > D0 7F FF 77 E2 01 00 00 10 DF BE 79 E2 01 00 00 
{260} normal block at 0x000001E277FF7800, 16 bytes long.
 Data: < &#131;&#255;w&#226;           > 10 83 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E277FF7BC0, 16 bytes long.
 Data: <&#232;&#130;&#255;w&#226;           > E8 82 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E277FF0D50, 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 0x000001E277FF8070, 16 bytes long.
 Data: <&#192;&#130;&#255;w&#226;           > C0 82 FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E277FF82C0, 992 bytes long.
 Data: <p &#255;w&#226;   P &#255;w&#226;   > 70 80 FF 77 E2 01 00 00 50 0D FF 77 E2 01 00 00 
{92} normal block at 0x000001E277FF09F0, 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 0x000001E277FEDF90, 16 bytes long.
 Data: < [&#255;w&#226;           > 20 5B FF 77 E2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E277FF5B20, 40 bytes long.
 Data: < &#223;&#254;w&#226;   &#240;	&#255;w&#226;   > 90 DF FE 77 E2 01 00 00 F0 09 FF 77 E2 01 00 00 
{69} normal block at 0x000001E277FEDEF0, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E277FED4A0, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E277FED950, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E277FEDEA0, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E277FED270, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E277FEDAE0, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E277FEDC20, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E277FEDE00, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E277FED9F0, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E277FED6D0, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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