Task 38606943

Name hif2a_A39_A27_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3070_0
Workunit 31560680
Created 14 Apr 2026, 8:20:56 UTC
Sent 14 Apr 2026, 8:25:21 UTC
Report deadline 19 Apr 2026, 8:25:21 UTC
Received 14 Apr 2026, 15:35:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 3 hours 48 min 49 sec
CPU time 3 hours 48 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.04 MB
Peak swap size 12.48 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:49:23 (10424): wrapper (7.9.26016): starting
04:49:23 (10424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
04:49:24 (10424): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:49:24 (10424): 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
08:34:45 (10424): C:/Windows/system32/cmd.exe exited; CPU time 13729.859375
08:34:45 (10424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 196686538 bytes.
Dumping objects ->
{3835265} normal block at 0x0000027E159107D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000027E15911090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000027E159108B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x0000027E159113A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000027E159114F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x0000027E159BCF60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000027E13E03630, 85 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) : {3835176} normal block at 0x0000027E13DF68A0, 8 bytes long.
 Data: <  &#215; ~   > 00 00 D7 13 7E 02 00 00 
{3834554} normal block at 0x0000027E13E03C70, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000027E13DF6990, 8 bytes long.
 Data: <PM&#145; ~   > 50 4D 91 15 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000027E13E012C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E13E02200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000027E13E029E0, 16 bytes long.
 Data: <&#248;E&#224; ~           > F8 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027E13E02A30, 16 bytes long.
 Data: <&#208;E&#224; ~           > D0 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E13DFCDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000027E13E027B0, 16 bytes long.
 Data: <&#168;E&#224; ~           > A8 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E13E03160, 16 bytes long.
 Data: < E&#224; ~           > 80 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027E13E03020, 16 bytes long.
 Data: <XE&#224; ~           > 58 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E13E02F80, 16 bytes long.
 Data: <0E&#224; ~           > 30 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E13DFB730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000027E13E02A80, 16 bytes long.
 Data: < !&#224; ~           > 98 21 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E13DFD3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000027E13E02530, 16 bytes long.
 Data: <p!&#224; ~           > 70 21 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E13E02300, 16 bytes long.
 Data: <H!&#224; ~           > 48 21 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027E13E02FD0, 16 bytes long.
 Data: < !&#224; ~           > 20 21 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E13E024E0, 16 bytes long.
 Data: <&#248; &#224; ~           > F8 20 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027E13E02940, 16 bytes long.
 Data: <&#208; &#224; ~           > D0 20 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E13E02C10, 16 bytes long.
 Data: <&#168; &#224; ~           > A8 20 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E13DFD110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000027E13E02670, 16 bytes long.
 Data: <  &#224; ~           > 80 20 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E13E02080, 320 bytes long.
 Data: <p&&#224; ~    &#209;&#223; ~   > 70 26 E0 13 7E 02 00 00 10 D1 DF 13 7E 02 00 00 
{269} normal block at 0x0000027E13E02620, 16 bytes long.
 Data: < E&#224; ~           > 10 45 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027E13E02BC0, 16 bytes long.
 Data: <&#232;D&#224; ~           > E8 44 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E13DFD350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000027E13E02760, 16 bytes long.
 Data: <&#192;D&#224; ~           > C0 44 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027E13DFD2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000027E13E031B0, 16 bytes long.
 Data: < D&#224; ~           > 08 44 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027E13E03110, 16 bytes long.
 Data: <&#224;C&#224; ~           > E0 43 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027E13E028A0, 16 bytes long.
 Data: <&#184;C&#224; ~           > B8 43 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E13E02990, 16 bytes long.
 Data: < C&#224; ~           > 90 43 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027E13E02800, 16 bytes long.
 Data: <hC&#224; ~           > 68 43 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027E13E03070, 16 bytes long.
 Data: <@C&#224; ~           > 40 43 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027E13E02850, 16 bytes long.
 Data: <@&#186;&#223; ~           > 40 BA DF 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027E13DFBA40, 40 bytes long.
 Data: <P(&#224; ~   `&#207;&#155; ~   > 50 28 E0 13 7E 02 00 00 60 CF 9B 15 7E 02 00 00 
{255} normal block at 0x0000027E13E02E90, 16 bytes long.
 Data: < C&#224; ~           > 20 43 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027E13E02DA0, 16 bytes long.
 Data: <&#248;B&#224; ~           > F8 42 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027E13DFD170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000027E13E02D00, 16 bytes long.
 Data: <&#208;B&#224; ~           > D0 42 E0 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000027E13E042D0, 992 bytes long.
 Data: < -&#224; ~   p&#209;&#223; ~   > 00 2D E0 13 7E 02 00 00 70 D1 DF 13 7E 02 00 00 
{87} normal block at 0x0000027E13DFD290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000027E13DF7250, 16 bytes long.
 Data: <P&#182;&#223; ~           > 50 B6 DF 13 7E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000027E13DFB650, 40 bytes long.
 Data: <Pr&#223; ~    &#210;&#223; ~   > 50 72 DF 13 7E 02 00 00 90 D2 DF 13 7E 02 00 00 
{64} normal block at 0x0000027E13DF6D00, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027E13DF71B0, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027E13DF7700, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027E13DF6CB0, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027E13DF68F0, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027E13DF76B0, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027E13DF6A30, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027E13DF7660, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027E13DF6B20, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027E13DF7610, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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