Task 38612552

Name hif2a_A35_A24_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4859_0
Workunit 31565148
Created 16 Apr 2026, 8:40:11 UTC
Sent 16 Apr 2026, 8:40:24 UTC
Report deadline 21 Apr 2026, 8:40:24 UTC
Received 17 Apr 2026, 5:23:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 4 hours 15 min 2 sec
CPU time 4 hours 12 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.09 MB
Peak swap size 4.98 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:08:02 (6948): wrapper (7.9.26016): starting
20:08:02 (6948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
20:08:03 (6948): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:08:03 (6948): 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\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 'D:\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
00:22:46 (6948): C:/Windows/system32/cmd.exe exited; CPU time 15146.312500
00:22:46 (6948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 303430869 bytes.
Dumping objects ->
{3835519} normal block at 0x0000024D36765520, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x0000024D38496ED0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x0000024D384969F0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x0000024D38497410, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x0000024D38496750, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x0000024D367654B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x0000024D3675D540, 8 bytes long.
 Data: <  &#186;6M   > 00 00 BA 36 4D 02 00 00 
{3833961} normal block at 0x0000024D3675DB80, 8 bytes long.
 Data: < Iv6M   > 90 49 76 36 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024D36751EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024D3674FA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024D36765E30, 16 bytes long.
 Data: <&#248;mv6M           > F8 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024D36765D40, 16 bytes long.
 Data: <&#208;mv6M           > D0 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024D367603E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024D36766240, 16 bytes long.
 Data: <&#168;mv6M           > A8 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024D367660B0, 16 bytes long.
 Data: < mv6M           > 80 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024D36766420, 16 bytes long.
 Data: <Xmv6M           > 58 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024D367669C0, 16 bytes long.
 Data: <0mv6M           > 30 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024D36765050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024D36765FC0, 16 bytes long.
 Data: <  u6M           > 98 06 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024D3675FD20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024D36766740, 16 bytes long.
 Data: <p u6M           > 70 06 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024D367661F0, 16 bytes long.
 Data: <H u6M           > 48 06 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024D36765DE0, 16 bytes long.
 Data: <  u6M           > 20 06 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D36765D90, 16 bytes long.
 Data: <&#248; u6M           > F8 05 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D36765CF0, 16 bytes long.
 Data: <&#208; u6M           > D0 05 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024D36765CA0, 16 bytes long.
 Data: <&#168; u6M           > A8 05 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024D3675FA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024D36766290, 16 bytes long.
 Data: <  u6M           > 80 05 75 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024D36750580, 320 bytes long.
 Data: < bv6M    &#250;u6M   > 90 62 76 36 4D 02 00 00 80 FA 75 36 4D 02 00 00 
{276} normal block at 0x0000024D36766100, 16 bytes long.
 Data: < mv6M           > 10 6D 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024D36766970, 16 bytes long.
 Data: <&#232;lv6M           > E8 6C 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024D3675FE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024D36766A60, 16 bytes long.
 Data: <&#192;lv6M           > C0 6C 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024D367605C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024D36766A10, 16 bytes long.
 Data: < lv6M           > 08 6C 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024D367662E0, 16 bytes long.
 Data: <&#224;kv6M           > E0 6B 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024D36766150, 16 bytes long.
 Data: <&#184;kv6M           > B8 6B 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024D367667E0, 16 bytes long.
 Data: < kv6M           > 90 6B 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024D36766330, 16 bytes long.
 Data: <hkv6M           > 68 6B 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024D36766790, 16 bytes long.
 Data: <@kv6M           > 40 6B 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024D36766920, 16 bytes long.
 Data: <pOv6M           > 70 4F 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024D36764F70, 40 bytes long.
 Data: < iv6M   &#176;Tv6M   > 20 69 76 36 4D 02 00 00 B0 54 76 36 4D 02 00 00 
{262} normal block at 0x0000024D36765B10, 16 bytes long.
 Data: < kv6M           > 20 6B 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024D367666F0, 16 bytes long.
 Data: <&#248;jv6M           > F8 6A 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024D36760380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024D36766010, 16 bytes long.
 Data: <&#208;jv6M           > D0 6A 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024D36766AD0, 992 bytes long.
 Data: < `v6M     v6M   > 10 60 76 36 4D 02 00 00 80 03 76 36 4D 02 00 00 
{94} normal block at 0x0000024D3675FA20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024D3675E1C0, 16 bytes long.
 Data: <&#160; v6M           > A0 14 76 36 4D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024D367614A0, 40 bytes long.
 Data: <&#192;&#225;u6M    &#250;u6M   > C0 E1 75 36 4D 02 00 00 20 FA 75 36 4D 02 00 00 
{71} normal block at 0x0000024D3675D950, 16 bytes long.
 Data: < &#234;&#193;&#154;&#247;           > 80 EA C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024D3675D4F0, 16 bytes long.
 Data: <@&#233;&#193;&#154;&#247;           > 40 E9 C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024D3675DD10, 16 bytes long.
 Data: <&#248;W&#190;&#154;&#247;           > F8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024D3675D860, 16 bytes long.
 Data: <&#216;W&#190;&#154;&#247;           > D8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024D3675E350, 16 bytes long.
 Data: <P &#190;&#154;&#247;           > 50 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024D3675D6D0, 16 bytes long.
 Data: <0 &#190;&#154;&#247;           > 30 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024D3675E300, 16 bytes long.
 Data: <&#224; &#190;&#154;&#247;           > E0 02 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024D3675D680, 16 bytes long.
 Data: <  &#190;&#154;&#247;           > 10 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024D3675DAE0, 16 bytes long.
 Data: <p &#190;&#154;&#247;           > 70 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024D3675DB30, 16 bytes long.
 Data: < &#192;&#188;&#154;&#247;           > 18 C0 BC 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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