Task 38610627

Name MCL1_A40_A25_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND7554_0
Workunit 31563494
Created 15 Apr 2026, 11:41:48 UTC
Sent 15 Apr 2026, 11:41:54 UTC
Report deadline 20 Apr 2026, 11:41:54 UTC
Received 16 Apr 2026, 15:44:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 4 hours 48 min 32 sec
CPU time 3 hours 20 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.99 MB
Peak swap size 11.09 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:32:53 (29348): wrapper (7.9.26016): starting
12:32:53 (29348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
run.bat
run.sh
12:32:55 (29348): Library/usr/bin/tar.exe exited; CPU time 0.046875
12:32:55 (29348): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
17:43:27 (29348): C:/Windows/system32/cmd.exe exited; CPU time 12020.890625
17:43:27 (29348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 436356083 bytes.
Dumping objects ->
{3835218} normal block at 0x000002974ACD0AE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000002974AE12D90, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000002974AE127F0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000002974AE13390, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000002974AE139F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000002974ACD1090, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000002974AE1B480, 140 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) : {3835128} normal block at 0x00000297490D72C0, 8 bytes long.
 Data: <   I&#151;   > 00 00 02 49 97 02 00 00 
{3834530} normal block at 0x000002974AE1AB90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000297490D6FA0, 8 bytes long.
 Data: <pj&#225;J&#151;   > 70 6A E1 4A 97 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000297490E1120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000297490DC520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000297490E2F70, 16 bytes long.
 Data: < 8 I&#151;           > 98 38 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000297490E2F20, 16 bytes long.
 Data: <p8 I&#151;           > 70 38 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000297490DCB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000297490E2ED0, 16 bytes long.
 Data: <H8 I&#151;           > 48 38 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000297490E2B10, 16 bytes long.
 Data: < 8 I&#151;           > 20 38 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000297490E2DE0, 16 bytes long.
 Data: <&#248;7 I&#151;           > F8 37 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000297490E2390, 16 bytes long.
 Data: <&#208;7 I&#151;           > D0 37 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000297490DB740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000297490E2D90, 16 bytes long.
 Data: <x&#180; I&#151;           > 78 B4 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000297490DCF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000297490E2700, 16 bytes long.
 Data: <P&#180; I&#151;           > 50 B4 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000297490E3060, 16 bytes long.
 Data: <(&#180; I&#151;           > 28 B4 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000297490E2CF0, 16 bytes long.
 Data: < &#180; I&#151;           > 00 B4 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000297490E2E80, 16 bytes long.
 Data: <&#216;&#179; I&#151;           > D8 B3 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000297490E26B0, 16 bytes long.
 Data: <&#176;&#179; I&#151;           > B0 B3 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000297490E2E30, 16 bytes long.
 Data: < &#179; I&#151;           > 88 B3 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000297490DCA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000297490E28E0, 16 bytes long.
 Data: <`&#179; I&#151;           > 60 B3 0C 49 97 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000297490CB360, 320 bytes long.
 Data: <&#224;( I&#151;    &#202; I&#151;   > E0 28 0E 49 97 02 00 00 90 CA 0D 49 97 02 00 00 
{270} normal block at 0x00000297490E2610, 16 bytes long.
 Data: <&#176;7 I&#151;           > B0 37 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000297490E25C0, 16 bytes long.
 Data: < 7 I&#151;           > 88 37 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000297490DCBB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000297490E24D0, 16 bytes long.
 Data: <`7 I&#151;           > 60 37 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000297490DD390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000297490E2660, 16 bytes long.
 Data: <&#168;6 I&#151;           > A8 36 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000297490E2890, 16 bytes long.
 Data: < 6 I&#151;           > 80 36 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000297490E2840, 16 bytes long.
 Data: <X6 I&#151;           > 58 36 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000297490E2BB0, 16 bytes long.
 Data: <06 I&#151;           > 30 36 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000297490E2250, 16 bytes long.
 Data: < 6 I&#151;           > 08 36 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000297490E2570, 16 bytes long.
 Data: <&#224;5 I&#151;           > E0 35 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000297490E27F0, 16 bytes long.
 Data: <&#192;&#179; I&#151;           > C0 B3 0D 49 97 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000297490DB3C0, 40 bytes long.
 Data: <&#240;' I&#151;     &#205;J&#151;   > F0 27 0E 49 97 02 00 00 90 10 CD 4A 97 02 00 00 
{256} normal block at 0x00000297490E27A0, 16 bytes long.
 Data: <&#192;5 I&#151;           > C0 35 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000297490E2930, 16 bytes long.
 Data: < 5 I&#151;           > 98 35 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000297490DD450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000297490E2C50, 16 bytes long.
 Data: <p5 I&#151;           > 70 35 0E 49 97 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000297490E3570, 992 bytes long.
 Data: <P, I&#151;   P&#212; I&#151;   > 50 2C 0E 49 97 02 00 00 50 D4 0D 49 97 02 00 00 
{88} normal block at 0x00000297490DD090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000297490D7040, 16 bytes long.
 Data: <P&#179; I&#151;           > 50 B3 0D 49 97 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000297490DB350, 40 bytes long.
 Data: <@p I&#151;    &#208; I&#151;   > 40 70 0D 49 97 02 00 00 90 D0 0D 49 97 02 00 00 
{65} normal block at 0x00000297490D6A50, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000297490D6550, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000297490D68C0, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000297490D6AA0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000297490D6C80, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000297490D6870, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000297490D6A00, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000297490D74A0, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000297490D6820, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000297490D6CD0, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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