Task 38613244

Name hif2a_A37_A07_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND4261_1
Workunit 31565578
Created 16 Apr 2026, 17:36:41 UTC
Sent 16 Apr 2026, 17:36:46 UTC
Report deadline 21 Apr 2026, 17:36:46 UTC
Received 17 Apr 2026, 6:54:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629941
Run time 2 hours 39 min 28 sec
CPU time 2 hours 23 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,401.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.85 MB
Peak swap size 8.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:15:37 (23724): wrapper (7.9.26016): starting
06:15:37 (23724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
06:15:38 (23724): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:15:38 (23724): 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
08:54:26 (23724): C:/Windows/system32/cmd.exe exited; CPU time 8627.750000
08:54:26 (23724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 158144795 bytes.
Dumping objects ->
{3835454} normal block at 0x000001BDE1040AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x000001BDE1040A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835432} normal block at 0x000001BDE1040840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835421} normal block at 0x000001BDE1041250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835410} normal block at 0x000001BDE1041170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835379} normal block at 0x000001BDE11592F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835368} normal block at 0x000001BDDF460590, 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) : {3835365} normal block at 0x000001BDDF40D210, 8 bytes long.
 Data: <   &#223;&#189;   > 00 00 81 DF BD 01 00 00 
{3834647} normal block at 0x000001BDDF45E9F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001BDDF40DA80, 8 bytes long.
 Data: < &#192;C&#223;&#189;   > 00 C0 43 DF BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BDDF401020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BDDF401890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001BDDF4156D0, 16 bytes long.
 Data: < eA&#223;&#189;           > 08 65 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BDDF415A40, 16 bytes long.
 Data: <&#224;dA&#223;&#189;           > E0 64 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BDDF410FC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001BDDF416170, 16 bytes long.
 Data: <&#184;dA&#223;&#189;           > B8 64 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BDDF415720, 16 bytes long.
 Data: < dA&#223;&#189;           > 90 64 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BDDF415B30, 16 bytes long.
 Data: <hdA&#223;&#189;           > 68 64 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BDDF4159A0, 16 bytes long.
 Data: <@dA&#223;&#189;           > 40 64 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BDDF40F7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001BDDF416030, 16 bytes long.
 Data: < &#179;?&#223;&#189;           > 88 B3 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BDDF410E40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001BDDF4155E0, 16 bytes long.
 Data: <`&#179;?&#223;&#189;           > 60 B3 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BDDF4154A0, 16 bytes long.
 Data: <8&#179;?&#223;&#189;           > 38 B3 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BDDF415860, 16 bytes long.
 Data: < &#179;?&#223;&#189;           > 10 B3 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BDDF415950, 16 bytes long.
 Data: <&#232;&#178;?&#223;&#189;           > E8 B2 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BDDF4153B0, 16 bytes long.
 Data: <&#192;&#178;?&#223;&#189;           > C0 B2 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BDDF415DB0, 16 bytes long.
 Data: < &#178;?&#223;&#189;           > 98 B2 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BDDF4106C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001BDDF415540, 16 bytes long.
 Data: <p&#178;?&#223;&#189;           > 70 B2 3F DF BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BDDF3FB270, 320 bytes long.
 Data: <@UA&#223;&#189;   &#192; A&#223;&#189;   > 40 55 41 DF BD 01 00 00 C0 06 41 DF BD 01 00 00 
{271} normal block at 0x000001BDDF4157C0, 16 bytes long.
 Data: < dA&#223;&#189;           > 20 64 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BDDF415E00, 16 bytes long.
 Data: <&#248;cA&#223;&#189;           > F8 63 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BDDF410900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001BDDF4160D0, 16 bytes long.
 Data: <&#208;cA&#223;&#189;           > D0 63 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BDDF410960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001BDDF415D60, 16 bytes long.
 Data: < cA&#223;&#189;           > 18 63 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BDDF4158B0, 16 bytes long.
 Data: <&#240;bA&#223;&#189;           > F0 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BDDF415B80, 16 bytes long.
 Data: <&#200;bA&#223;&#189;           > C8 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BDDF4152C0, 16 bytes long.
 Data: <&#160;bA&#223;&#189;           > A0 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BDDF415C70, 16 bytes long.
 Data: <xbA&#223;&#189;           > 78 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BDDF415D10, 16 bytes long.
 Data: <PbA&#223;&#189;           > 50 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BDDF415900, 16 bytes long.
 Data: < &#243;@&#223;&#189;           > 80 F3 40 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BDDF40F380, 40 bytes long.
 Data: < YA&#223;&#189;   &#240;&#146; &#225;&#189;   > 00 59 41 DF BD 01 00 00 F0 92 15 E1 BD 01 00 00 
{257} normal block at 0x000001BDDF415EF0, 16 bytes long.
 Data: <0bA&#223;&#189;           > 30 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BDDF415270, 16 bytes long.
 Data: < bA&#223;&#189;           > 08 62 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BDDF410C60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001BDDF415770, 16 bytes long.
 Data: <&#224;aA&#223;&#189;           > E0 61 41 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BDDF4161E0, 992 bytes long.
 Data: <pWA&#223;&#189;   ` A&#223;&#189;   > 70 57 41 DF BD 01 00 00 60 0C 41 DF BD 01 00 00 
{89} normal block at 0x000001BDDF410C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001BDDF40D800, 16 bytes long.
 Data: <`&#244;@&#223;&#189;           > 60 F4 40 DF BD 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BDDF40F460, 40 bytes long.
 Data: < &#216;@&#223;&#189;     A&#223;&#189;   > 00 D8 40 DF BD 01 00 00 00 0C 41 DF BD 01 00 00 
{66} normal block at 0x000001BDDF40CF90, 16 bytes long.
 Data: < &#234; &#239;&#246;           > 80 EA 9D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BDDF40D670, 16 bytes long.
 Data: <@&#233; &#239;&#246;           > 40 E9 9D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BDDF40D990, 16 bytes long.
 Data: <&#248;W&#154;&#239;&#246;           > F8 57 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BDDF40D4E0, 16 bytes long.
 Data: <&#216;W&#154;&#239;&#246;           > D8 57 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BDDF40D580, 16 bytes long.
 Data: <P &#154;&#239;&#246;           > 50 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BDDF40D5D0, 16 bytes long.
 Data: <0 &#154;&#239;&#246;           > 30 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BDDF40D170, 16 bytes long.
 Data: <&#224; &#154;&#239;&#246;           > E0 02 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BDDF40D350, 16 bytes long.
 Data: <  &#154;&#239;&#246;           > 10 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BDDF40DD50, 16 bytes long.
 Data: <p &#154;&#239;&#246;           > 70 04 9A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BDDF40D760, 16 bytes long.
 Data: < &#192; &#239;&#246;           > 18 C0 98 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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