Task 38612819

Name hif2a_A41_A31_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND7634_0
Workunit 31565385
Created 16 Apr 2026, 12:17:38 UTC
Sent 16 Apr 2026, 12:17:45 UTC
Report deadline 21 Apr 2026, 12:17:45 UTC
Received 16 Apr 2026, 14:04:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 46 min 23 sec
CPU time 1 hours 48 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.84 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:18:25 (33232): wrapper (7.9.26016): starting
14:18:25 (33232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
14:18:26 (33232): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:18:26 (33232): 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
16:03:52 (33232): C:/Windows/system32/cmd.exe exited; CPU time 6495.718750
16:03:52 (33232): 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: 104706229 bytes.
Dumping objects ->
{3835232} normal block at 0x0000027A49867C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000027A49867AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000027A49867900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000027A498679E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000027A49867970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000027A4B5BA2A0, 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) : {3835144} normal block at 0x0000027A4985DC70, 8 bytes long.
 Data: <  &#194;Iz   > 00 00 C2 49 7A 02 00 00 
{3833957} normal block at 0x0000027A4985E620, 8 bytes long.
 Data: < 	bKz   > 80 09 62 4B 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027A49852240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027A49851350, 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 0x0000027A49868440, 16 bytes long.
 Data: < &#147;&#134;Iz           > 18 93 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027A49868B20, 16 bytes long.
 Data: <&#240;&#146;&#134;Iz           > F0 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027A49860C70, 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 0x0000027A49868800, 16 bytes long.
 Data: <&#200;&#146;&#134;Iz           > C8 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027A49868990, 16 bytes long.
 Data: <&#160;&#146;&#134;Iz           > A0 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027A49868490, 16 bytes long.
 Data: <x&#146;&#134;Iz           > 78 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027A49868530, 16 bytes long.
 Data: <P&#146;&#134;Iz           > 50 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027A49867C80, 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 0x0000027A49868D50, 16 bytes long.
 Data: <( &#133;Iz           > 28 1A 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027A49860490, 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 0x0000027A49868120, 16 bytes long.
 Data: <  &#133;Iz           > 00 1A 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027A49868760, 16 bytes long.
 Data: <&#216; &#133;Iz           > D8 19 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027A498687B0, 16 bytes long.
 Data: <&#176; &#133;Iz           > B0 19 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027A49868710, 16 bytes long.
 Data: <  &#133;Iz           > 88 19 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027A49868D00, 16 bytes long.
 Data: <` &#133;Iz           > 60 19 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027A49868A30, 16 bytes long.
 Data: <8 &#133;Iz           > 38 19 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027A49860430, 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 0x0000027A49868C10, 16 bytes long.
 Data: <  &#133;Iz           > 10 19 85 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027A49851910, 320 bytes long.
 Data: < &#140;&#134;Iz   0 &#134;Iz   > 10 8C 86 49 7A 02 00 00 30 04 86 49 7A 02 00 00 
{274} normal block at 0x0000027A49868580, 16 bytes long.
 Data: <0&#146;&#134;Iz           > 30 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027A49868350, 16 bytes long.
 Data: < &#146;&#134;Iz           > 08 92 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027A49860C10, 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 0x0000027A498680D0, 16 bytes long.
 Data: <&#224;&#145;&#134;Iz           > E0 91 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027A49860B50, 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 0x0000027A49868F80, 16 bytes long.
 Data: <(&#145;&#134;Iz           > 28 91 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027A49868F30, 16 bytes long.
 Data: < &#145;&#134;Iz           > 00 91 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027A49868E90, 16 bytes long.
 Data: <&#216; &#134;Iz           > D8 90 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027A49868080, 16 bytes long.
 Data: <&#176; &#134;Iz           > B0 90 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027A49868DA0, 16 bytes long.
 Data: <  &#134;Iz           > 88 90 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027A49868E40, 16 bytes long.
 Data: <` &#134;Iz           > 60 90 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027A49868CB0, 16 bytes long.
 Data: < x&#134;Iz           > 90 78 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027A49867890, 40 bytes long.
 Data: <&#176;&#140;&#134;Iz   &#160; [Kz   > B0 8C 86 49 7A 02 00 00 A0 A2 5B 4B 7A 02 00 00 
{260} normal block at 0x0000027A49868940, 16 bytes long.
 Data: <@ &#134;Iz           > 40 90 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027A498688F0, 16 bytes long.
 Data: <  &#134;Iz           > 18 90 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027A49860910, 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 0x0000027A49868850, 16 bytes long.
 Data: <&#240;&#143;&#134;Iz           > F0 8F 86 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027A49868FF0, 992 bytes long.
 Data: <P &#134;Iz    	&#134;Iz   > 50 88 86 49 7A 02 00 00 10 09 86 49 7A 02 00 00 
{92} normal block at 0x0000027A49860850, 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 0x0000027A4985EB70, 16 bytes long.
 Data: < &#225;&#132;Iz           > 90 E1 84 49 7A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027A4984E190, 40 bytes long.
 Data: <p&#235;&#133;Iz   P &#134;Iz   > 70 EB 85 49 7A 02 00 00 50 08 86 49 7A 02 00 00 
{69} normal block at 0x0000027A4985E940, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027A4985E260, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027A4985EB20, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027A4985E5D0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027A4985DD60, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027A4985DC20, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027A4985EA30, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027A4985E760, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027A4985E9E0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027A4985E3A0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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