Task 38639523

Name p38_3_A04_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND4450_0
Workunit 31587067
Created 30 Apr 2026, 20:49:02 UTC
Sent 30 Apr 2026, 20:49:13 UTC
Report deadline 5 May 2026, 20:49:13 UTC
Received 1 May 2026, 0:41:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651829
Run time 3 hours 52 min 10 sec
CPU time 3 hours 55 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,864.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.16 MB
Peak swap size 6.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:50:11 (4000): wrapper (7.9.26016): starting
13:50:11 (4000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
13:50:12 (4000): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:50:12 (4000): 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
17:39:48 (4000): C:/Windows/system32/cmd.exe exited; CPU time 14148.421875
17:39:48 (4000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 196351723 bytes.
Dumping objects ->
{3835194} normal block at 0x000001B0DD3B09E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001B0DD3B0F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001B0DD3B1380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001B0DD3B1070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001B0DD3B14D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001B0DD484520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000001B0DB8CDF30, 8 bytes long.
 Data: <  &#187;&#219;&#176;   > 00 00 BB DB B0 01 00 00 
{3833961} normal block at 0x000001B0DB8CDE40, 8 bytes long.
 Data: < IK&#221;&#176;   > 10 49 4B DD B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B0DB8C1630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B0DB8C1D40, 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 0x000001B0DB8D66A0, 16 bytes long.
 Data: <&#168;m &#219;&#176;           > A8 6D 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B0DB8D6650, 16 bytes long.
 Data: < m &#219;&#176;           > 80 6D 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B0DB8D03F0, 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 0x000001B0DB8D6290, 16 bytes long.
 Data: <Xm &#219;&#176;           > 58 6D 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B0DB8D5CA0, 16 bytes long.
 Data: <0m &#219;&#176;           > 30 6D 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0DB8D6600, 16 bytes long.
 Data: < m &#219;&#176;           > 08 6D 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0DB8D6240, 16 bytes long.
 Data: <&#224;l &#219;&#176;           > E0 6C 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0DB8D4030, 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 0x000001B0DB8D61F0, 16 bytes long.
 Data: <&#216;&#244;&#139;&#219;&#176;           > D8 F4 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B0DB8CF730, 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 0x000001B0DB8D6060, 16 bytes long.
 Data: <&#176;&#244;&#139;&#219;&#176;           > B0 F4 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B0DB8D6010, 16 bytes long.
 Data: < &#244;&#139;&#219;&#176;           > 88 F4 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0DB8D5DE0, 16 bytes long.
 Data: <`&#244;&#139;&#219;&#176;           > 60 F4 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B0DB8D60B0, 16 bytes long.
 Data: <8&#244;&#139;&#219;&#176;           > 38 F4 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0DB8D6150, 16 bytes long.
 Data: < &#244;&#139;&#219;&#176;           > 10 F4 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0DB8D6560, 16 bytes long.
 Data: <&#232;&#243;&#139;&#219;&#176;           > E8 F3 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0DB8CFC10, 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 0x000001B0DB8D65B0, 16 bytes long.
 Data: <&#192;&#243;&#139;&#219;&#176;           > C0 F3 8B DB B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0DB8BF3C0, 320 bytes long.
 Data: <&#176;e &#219;&#176;    &#252;&#140;&#219;&#176;   > B0 65 8D DB B0 01 00 00 10 FC 8C DB B0 01 00 00 
{276} normal block at 0x000001B0DB8D67E0, 16 bytes long.
 Data: <&#192;l &#219;&#176;           > C0 6C 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0DB8D6510, 16 bytes long.
 Data: < l &#219;&#176;           > 98 6C 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B0DB8D00F0, 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 0x000001B0DB8D5FC0, 16 bytes long.
 Data: <pl &#219;&#176;           > 70 6C 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B0DB8D05D0, 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 0x000001B0DB8D5C50, 16 bytes long.
 Data: <&#184;k &#219;&#176;           > B8 6B 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0DB8D5CF0, 16 bytes long.
 Data: < k &#219;&#176;           > 90 6B 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B0DB8D66F0, 16 bytes long.
 Data: <hk &#219;&#176;           > 68 6B 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0DB8D61A0, 16 bytes long.
 Data: <@k &#219;&#176;           > 40 6B 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B0DB8D5BB0, 16 bytes long.
 Data: < k &#219;&#176;           > 18 6B 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0DB8D6740, 16 bytes long.
 Data: <&#240;j &#219;&#176;           > F0 6A 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B0DB8D5F70, 16 bytes long.
 Data: < A &#219;&#176;           > 10 41 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B0DB8D4110, 40 bytes long.
 Data: <p_ &#219;&#176;    EH&#221;&#176;   > 70 5F 8D DB B0 01 00 00 20 45 48 DD B0 01 00 00 
{262} normal block at 0x000001B0DB8D6470, 16 bytes long.
 Data: <&#208;j &#219;&#176;           > D0 6A 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B0DB8D5ED0, 16 bytes long.
 Data: <&#168;j &#219;&#176;           > A8 6A 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B0DB8D0570, 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 0x000001B0DB8D5D90, 16 bytes long.
 Data: < j &#219;&#176;           > 80 6A 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B0DB8D6A80, 992 bytes long.
 Data: < ] &#219;&#176;   p  &#219;&#176;   > 90 5D 8D DB B0 01 00 00 70 05 8D DB B0 01 00 00 
{94} normal block at 0x000001B0DB8CF7F0, 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 0x000001B0DB8CDEE0, 16 bytes long.
 Data: <&#208;B &#219;&#176;           > D0 42 8D DB B0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B0DB8D42D0, 40 bytes long.
 Data: <&#224;&#222;&#140;&#219;&#176;   &#240;&#247;&#140;&#219;&#176;   > E0 DE 8C DB B0 01 00 00 F0 F7 8C DB B0 01 00 00 
{71} normal block at 0x000001B0DB8CD990, 16 bytes long.
 Data: < &#234;&#171;s&#247;           > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B0DB8CE0C0, 16 bytes long.
 Data: <@&#233;&#171;s&#247;           > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B0DB8CD5D0, 16 bytes long.
 Data: <&#248;W&#168;s&#247;           > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B0DB8CD670, 16 bytes long.
 Data: <&#216;W&#168;s&#247;           > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0DB8CDC10, 16 bytes long.
 Data: <P &#168;s&#247;           > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0DB8CE390, 16 bytes long.
 Data: <0 &#168;s&#247;           > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0DB8CD940, 16 bytes long.
 Data: <&#224; &#168;s&#247;           > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0DB8CD8A0, 16 bytes long.
 Data: <  &#168;s&#247;           > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0DB8CE020, 16 bytes long.
 Data: <p &#168;s&#247;           > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B0DB8CE160, 16 bytes long.
 Data: < &#192;&#166;s&#247;           > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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