Task 38610238

Name hif2a_A27_A05_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5977_0
Workunit 31563173
Created 15 Apr 2026, 7:55:29 UTC
Sent 15 Apr 2026, 7:55:48 UTC
Report deadline 20 Apr 2026, 7:55:48 UTC
Received 15 Apr 2026, 13:21:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650006
Run time 2 hours 52 min 18 sec
CPU time 2 hours 38 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 397.56 MB
Peak swap size 6.56 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:29:46 (15888): wrapper (7.9.26016): starting
11:29:46 (15888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
11:29:47 (15888): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:29:47 (15888): 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 'H:\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 'H:\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
14:20:46 (15888): C:/Windows/system32/cmd.exe exited; CPU time 9529.593750
14:20:46 (15888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 200233137 bytes.
Dumping objects ->
{3835205} normal block at 0x0000024E055013A0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835194} normal block at 0x0000024E05649750, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835183} normal block at 0x0000024E056495D0, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835172} normal block at 0x0000024E05649870, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835161} normal block at 0x0000024E056493F0, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835130} normal block at 0x0000024E055014F0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x0000024E03987E40, 8 bytes long.
 Data: <  6 N   > 00 00 36 05 4E 02 00 00 
{3833971} normal block at 0x0000024E03987C60, 8 bytes long.
 Data: <&#240;&#171;` N   > F0 AB 60 05 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000024E03994FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000024E039769C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000024E03996570, 16 bytes long.
 Data: < r  N           > 88 72 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024E03996B10, 16 bytes long.
 Data: <`r  N           > 60 72 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024E0398CA70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000024E03995E40, 16 bytes long.
 Data: <8r  N           > 38 72 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024E03996A70, 16 bytes long.
 Data: < r  N           > 10 72 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024E03996020, 16 bytes long.
 Data: <&#232;q  N           > E8 71 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024E03995FD0, 16 bytes long.
 Data: <&#192;q  N           > C0 71 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024E0398EE70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000024E03995DF0, 16 bytes long.
 Data: < &#233;  N           > 08 E9 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024E0398D010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000024E03996A20, 16 bytes long.
 Data: <&#224;&#232;  N           > E0 E8 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024E039962F0, 16 bytes long.
 Data: <&#184;&#232;  N           > B8 E8 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024E039964D0, 16 bytes long.
 Data: < &#232;  N           > 90 E8 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E03996C50, 16 bytes long.
 Data: <h&#232;  N           > 68 E8 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024E03995F30, 16 bytes long.
 Data: <@&#232;  N           > 40 E8 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024E03996250, 16 bytes long.
 Data: < &#232;  N           > 18 E8 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E0398CEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000024E039969D0, 16 bytes long.
 Data: <&#240;&#231;  N           > F0 E7 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024E0398E7F0, 320 bytes long.
 Data: <&#208;i  N   &#240;&#206;  N   > D0 69 99 03 4E 02 00 00 F0 CE 98 03 4E 02 00 00 
{281} normal block at 0x0000024E03996930, 16 bytes long.
 Data: <&#160;q  N           > A0 71 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024E03996480, 16 bytes long.
 Data: <xq  N           > 78 71 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024E0398D4F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000024E03995F80, 16 bytes long.
 Data: <Pq  N           > 50 71 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024E0398CCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000024E039962A0, 16 bytes long.
 Data: < p  N           > 98 70 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024E039960C0, 16 bytes long.
 Data: <pp  N           > 70 70 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024E03996CA0, 16 bytes long.
 Data: <Hp  N           > 48 70 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024E03996C00, 16 bytes long.
 Data: < p  N           > 20 70 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E039966B0, 16 bytes long.
 Data: <&#248;o  N           > F8 6F 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024E039965C0, 16 bytes long.
 Data: <&#208;o  N           > D0 6F 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024E03996520, 16 bytes long.
 Data: <0&#240;  N           > 30 F0 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024E0398F030, 40 bytes long.
 Data: < e  N   &#240; P N   > 20 65 99 03 4E 02 00 00 F0 14 50 05 4E 02 00 00 
{267} normal block at 0x0000024E03996BB0, 16 bytes long.
 Data: <&#176;o  N           > B0 6F 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024E03996660, 16 bytes long.
 Data: < o  N           > 88 6F 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024E0398CBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000024E03996390, 16 bytes long.
 Data: <`o  N           > 60 6F 99 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024E03996F60, 992 bytes long.
 Data: < c  N   &#240;&#203;  N   > 90 63 99 03 4E 02 00 00 F0 CB 98 03 4E 02 00 00 
{99} normal block at 0x0000024E0398D490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000024E03988430, 16 bytes long.
 Data: < &#237;  N           > 20 ED 98 03 4E 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000024E0398ED20, 40 bytes long.
 Data: <0&#132;  N    &#212;  N   > 30 84 98 03 4E 02 00 00 90 D4 98 03 4E 02 00 00 
{76} normal block at 0x0000024E03987DF0, 16 bytes long.
 Data: < &#234;;{&#247;           > 80 EA 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000024E039887F0, 16 bytes long.
 Data: <@&#233;;{&#247;           > 40 E9 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024E03988340, 16 bytes long.
 Data: <&#248;W8{&#247;           > F8 57 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024E03987D00, 16 bytes long.
 Data: <&#216;W8{&#247;           > D8 57 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024E039887A0, 16 bytes long.
 Data: <P 8{&#247;           > 50 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024E03987B20, 16 bytes long.
 Data: <0 8{&#247;           > 30 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024E03987D50, 16 bytes long.
 Data: <&#224; 8{&#247;           > E0 02 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024E03988250, 16 bytes long.
 Data: <  8{&#247;           > 10 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024E03988020, 16 bytes long.
 Data: <p 8{&#247;           > 70 04 38 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024E03988660, 16 bytes long.
 Data: < &#192;6{&#247;           > 18 C0 36 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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