Task 38623805

Name p38_2_A08_A20_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND0357_0
Workunit 31574356
Created 21 Apr 2026, 23:54:25 UTC
Sent 21 Apr 2026, 23:54:30 UTC
Report deadline 26 Apr 2026, 23:54:30 UTC
Received 22 Apr 2026, 4:32:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 49 min 16 sec
CPU time 2 hours 49 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.69 MB
Peak swap size 10.06 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
03:50:10 (28500): wrapper (7.9.26016): starting
03:50:10 (28500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
03:50:11 (28500): Library/usr/bin/tar.exe exited; CPU time 359.953125
03:50:11 (28500): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
06:31:44 (28500): C:/Windows/system32/cmd.exe exited; CPU time 9796.593750
06:31:44 (28500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 194462901 bytes.
Dumping objects ->
{3835638} normal block at 0x000002478CF90240, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000002478CF8FC20, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000002478B326B30, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000002478B3271C0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000002478B327150, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x000002478CFDA710, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x000002478CFEA7F0, 195 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) : {3835549} normal block at 0x000002478B31FA90, 8 bytes long.
 Data: <   &#139;G   > 00 00 81 8B 47 02 00 00 
{3834728} normal block at 0x000002478CFEC1F0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002478B31FAE0, 8 bytes long.
 Data: <@r  G   > 40 72 03 8D 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002478B313600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002478B314A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002478B3279B0, 16 bytes long.
 Data: <&#184;&#133;2&#139;G           > B8 85 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002478B327E10, 16 bytes long.
 Data: < &#133;2&#139;G           > 90 85 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002478B321C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002478B328090, 16 bytes long.
 Data: <h&#133;2&#139;G           > 68 85 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002478B327D70, 16 bytes long.
 Data: <@&#133;2&#139;G           > 40 85 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002478B327FA0, 16 bytes long.
 Data: < &#133;2&#139;G           > 18 85 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002478B3273C0, 16 bytes long.
 Data: <&#240;&#132;2&#139;G           > F0 84 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002478B326C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002478B327960, 16 bytes long.
 Data: <(&#183;0&#139;G           > 28 B7 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002478B321F60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002478B327690, 16 bytes long.
 Data: < &#183;0&#139;G           > 00 B7 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002478B327B40, 16 bytes long.
 Data: <&#216;&#182;0&#139;G           > D8 B6 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002478B327D20, 16 bytes long.
 Data: <&#176;&#182;0&#139;G           > B0 B6 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002478B327640, 16 bytes long.
 Data: < &#182;0&#139;G           > 88 B6 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002478B3275F0, 16 bytes long.
 Data: <`&#182;0&#139;G           > 60 B6 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002478B327EB0, 16 bytes long.
 Data: <8&#182;0&#139;G           > 38 B6 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002478B321BA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002478B327730, 16 bytes long.
 Data: < &#182;0&#139;G           > 10 B6 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002478B30B610, 320 bytes long.
 Data: <0w2&#139;G   &#160; 2&#139;G   > 30 77 32 8B 47 02 00 00 A0 1B 32 8B 47 02 00 00 
{272} normal block at 0x000002478B327AF0, 16 bytes long.
 Data: <&#208;&#132;2&#139;G           > D0 84 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002478B3275A0, 16 bytes long.
 Data: <&#168;&#132;2&#139;G           > A8 84 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002478B3219C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002478B327FF0, 16 bytes long.
 Data: < &#132;2&#139;G           > 80 84 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002478B321F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002478B327CD0, 16 bytes long.
 Data: <&#200;&#131;2&#139;G           > C8 83 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002478B328130, 16 bytes long.
 Data: <&#160;&#131;2&#139;G           > A0 83 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002478B327500, 16 bytes long.
 Data: <x&#131;2&#139;G           > 78 83 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002478B327F00, 16 bytes long.
 Data: <P&#131;2&#139;G           > 50 83 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002478B3280E0, 16 bytes long.
 Data: <(&#131;2&#139;G           > 28 83 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002478B327C80, 16 bytes long.
 Data: < &#131;2&#139;G           > 00 83 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002478B327A50, 16 bytes long.
 Data: <&#160;k2&#139;G           > A0 6B 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002478B326BA0, 40 bytes long.
 Data: <Pz2&#139;G    &#167;&#253;&#140;G   > 50 7A 32 8B 47 02 00 00 10 A7 FD 8C 47 02 00 00 
{258} normal block at 0x000002478B3274B0, 16 bytes long.
 Data: <&#224;&#130;2&#139;G           > E0 82 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002478B327370, 16 bytes long.
 Data: <&#184;&#130;2&#139;G           > B8 82 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002478B3225C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002478B327C30, 16 bytes long.
 Data: < &#130;2&#139;G           > 90 82 32 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002478B328290, 992 bytes long.
 Data: <0|2&#139;G   &#192;%2&#139;G   > 30 7C 32 8B 47 02 00 00 C0 25 32 8B 47 02 00 00 
{90} normal block at 0x000002478B321900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002478B31F590, 16 bytes long.
 Data: <`&#195;0&#139;G           > 60 C3 30 8B 47 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002478B30C360, 40 bytes long.
 Data: < &#245;1&#139;G     2&#139;G   > 90 F5 31 8B 47 02 00 00 00 19 32 8B 47 02 00 00 
{67} normal block at 0x000002478B31FC70, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002478B31F450, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002478B31FB30, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002478B31F270, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002478B31F310, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002478B31F9A0, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002478B31F7C0, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002478B31F680, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002478B31F220, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002478B31F1D0, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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