Task 38613582

Name hif2a_A39_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND8251_0
Workunit 31566041
Created 16 Apr 2026, 22:04:30 UTC
Sent 16 Apr 2026, 22:04:33 UTC
Report deadline 21 Apr 2026, 22:04:33 UTC
Received 17 Apr 2026, 5:41:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 2 hours 37 min 40 sec
CPU time 2 hours 25 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 450.90 MB
Peak swap size 6.45 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:04:25 (5224): wrapper (7.9.26016): starting
04:04:25 (5224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
04:04:26 (5224): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:04:26 (5224): 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
06:40:59 (5224): C:/Windows/system32/cmd.exe exited; CPU time 8725.640625
06:40:59 (5224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 127432807 bytes.
Dumping objects ->
{3835306} normal block at 0x000001F7EAD1A780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001F7EAD19B40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001F7EAD1A4E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001F7EACF49C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001F7EACF48E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001F7EC99AF20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001F7EC9AE970, 102 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) : {3835217} normal block at 0x000001F7EACEE7E0, 8 bytes long.
 Data: <   &#235;&#247;   > 00 00 16 EB F7 01 00 00 
{3834571} normal block at 0x000001F7EC9AEFA0, 102 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 0x000001F7EACEE1A0, 8 bytes long.
 Data: <&#208;&#213;&#205;&#234;&#247;   > D0 D5 CD EA F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F7EACDF600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F7EACE1810, 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 0x000001F7EACF6720, 16 bytes long.
 Data: <&#184;o&#207;&#234;&#247;           > B8 6F CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7EACF66D0, 16 bytes long.
 Data: < o&#207;&#234;&#247;           > 90 6F CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F7EACF1290, 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 0x000001F7EACF6B80, 16 bytes long.
 Data: <ho&#207;&#234;&#247;           > 68 6F CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F7EACF6680, 16 bytes long.
 Data: <@o&#207;&#234;&#247;           > 40 6F CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F7EACF5FF0, 16 bytes long.
 Data: < o&#207;&#234;&#247;           > 18 6F CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F7EACF5F00, 16 bytes long.
 Data: <&#240;n&#207;&#234;&#247;           > F0 6E CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7EACF4AA0, 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 0x000001F7EACF6B30, 16 bytes long.
 Data: <(&#241;&#205;&#234;&#247;           > 28 F1 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7EACF1E30, 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 0x000001F7EACF6630, 16 bytes long.
 Data: < &#241;&#205;&#234;&#247;           > 00 F1 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7EACF64F0, 16 bytes long.
 Data: <&#216;&#240;&#205;&#234;&#247;           > D8 F0 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7EACF6AE0, 16 bytes long.
 Data: <&#176;&#240;&#205;&#234;&#247;           > B0 F0 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F7EACF6360, 16 bytes long.
 Data: < &#240;&#205;&#234;&#247;           > 88 F0 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F7EACF69F0, 16 bytes long.
 Data: <`&#240;&#205;&#234;&#247;           > 60 F0 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7EACF6540, 16 bytes long.
 Data: <8&#240;&#205;&#234;&#247;           > 38 F0 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F7EACF1230, 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 0x000001F7EACF5EB0, 16 bytes long.
 Data: < &#240;&#205;&#234;&#247;           > 10 F0 CD EA F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7EACDF010, 320 bytes long.
 Data: <&#176;^&#207;&#234;&#247;   0 &#207;&#234;&#247;   > B0 5E CF EA F7 01 00 00 30 12 CF EA F7 01 00 00 
{274} normal block at 0x000001F7EACF6A90, 16 bytes long.
 Data: <&#208;n&#207;&#234;&#247;           > D0 6E CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7EACF5CD0, 16 bytes long.
 Data: <&#168;n&#207;&#234;&#247;           > A8 6E CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7EACF13B0, 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 0x000001F7EACF6180, 16 bytes long.
 Data: < n&#207;&#234;&#247;           > 80 6E CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7EACF17D0, 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 0x000001F7EACF5F50, 16 bytes long.
 Data: <&#200;m&#207;&#234;&#247;           > C8 6D CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F7EACF5DC0, 16 bytes long.
 Data: <&#160;m&#207;&#234;&#247;           > A0 6D CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7EACF6860, 16 bytes long.
 Data: <xm&#207;&#234;&#247;           > 78 6D CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F7EACF6310, 16 bytes long.
 Data: <Pm&#207;&#234;&#247;           > 50 6D CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7EACF68B0, 16 bytes long.
 Data: <(m&#207;&#234;&#247;           > 28 6D CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7EACF65E0, 16 bytes long.
 Data: < m&#207;&#234;&#247;           > 00 6D CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7EACF5D20, 16 bytes long.
 Data: <&#176;F&#207;&#234;&#247;           > B0 46 CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7EACF46B0, 40 bytes long.
 Data: < ]&#207;&#234;&#247;    &#175; &#236;&#247;   > 20 5D CF EA F7 01 00 00 20 AF 99 EC F7 01 00 00 
{260} normal block at 0x000001F7EACF6130, 16 bytes long.
 Data: <&#224;l&#207;&#234;&#247;           > E0 6C CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7EACF67C0, 16 bytes long.
 Data: <&#184;l&#207;&#234;&#247;           > B8 6C CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F7EACF1A70, 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 0x000001F7EACF6C20, 16 bytes long.
 Data: < l&#207;&#234;&#247;           > 90 6C CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F7EACF6C90, 992 bytes long.
 Data: < l&#207;&#234;&#247;   p &#207;&#234;&#247;   > 20 6C CF EA F7 01 00 00 70 1A CF EA F7 01 00 00 
{92} normal block at 0x000001F7EACF1B30, 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 0x000001F7EACEE6F0, 16 bytes long.
 Data: <pH&#207;&#234;&#247;           > 70 48 CF EA F7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F7EACF4870, 40 bytes long.
 Data: <&#240;&#230;&#206;&#234;&#247;   0 &#207;&#234;&#247;   > F0 E6 CE EA F7 01 00 00 30 1B CF EA F7 01 00 00 
{69} normal block at 0x000001F7EACEE060, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F7EACEDA20, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F7EACEE790, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F7EACEE740, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F7EACED8E0, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F7EACEE4C0, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F7EACED930, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F7EACED9D0, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F7EACEDDE0, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F7EACEE830, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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